Charm++> Running on MPI version: 2.2 Charm++> level of thread support used: MPI_THREAD_SINGLE (desired: MPI_THREAD_SINGLE) Charm++> Running on non-SMP mode Converse/Charm++ Commit ID: v6.4.0-beta1-0-g5776d21 CharmLB> Load balancer assumes all CPUs are same. Charm++> Running on 4 unique compute nodes (32-way SMP). Info: NAMD 2.9 for CRAY-XT-MPI Info: Info: Please visit http://www.ks.uiuc.edu/Research/namd/ Info: for updates, documentation, and support information. Info: Info: Please cite Phillips et al., J. Comp. Chem. 26:1781-1802 (2005) Info: in all publications reporting results obtained with NAMD. Info: Info: Based on Charm++/Converse 60400 for mpi-crayxt Info: Built Wed May 16 12:35:33 CEST 2012 by eithor on hexagon-2 Info: 1 NAMD 2.9 CRAY-XT-MPI 128 nid00833 200150 Info: Running on 128 processors, 128 nodes, 4 physical nodes. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 0.0798759 s Info: 3302.79 MB of memory in use based on /proc/self/stat Info: Configuration file is ppmini.conf Info: Working in the current directory /work/users/tve045/TM31C_popc128_2 TCL: Suspending until startup complete. Warning: The following variables were set in the Warning: configuration file but will be ignored: Warning: langevinTemp (Langevin) Warning: langevinDamping (Langevin) Warning: LangevinPistonTarget (LangevinPiston) Warning: LangevinPistonPeriod (LangevinPiston) Warning: LangevinPistonDecay (LangevinPiston) Warning: LangevinPistonTemp (LangevinPiston) Warning: StrainRate (LangevinPiston) Info: SIMULATION PARAMETERS: Info: TIMESTEP 1 Info: NUMBER OF STEPS 4000 Info: STEPS PER CYCLE 4 Info: PERIODIC CELL BASIS 1 63.028 0 0 Info: PERIODIC CELL BASIS 2 0 66.011 0 Info: PERIODIC CELL BASIS 3 0 0 88.799 Info: PERIODIC CELL CENTER 32.1805 44.0685 44.0365 Info: LOAD BALANCER Centralized Info: LOAD BALANCING STRATEGY New Load Balancers -- DEFAULT Info: LDB PERIOD 800 steps Info: FIRST LDB TIMESTEP 20 Info: LAST LDB TIMESTEP -1 Info: LDB BACKGROUND SCALING 1 Info: HOM BACKGROUND SCALING 1 Info: PME BACKGROUND SCALING 1 Info: REMOVING PATCHES FROM PROCESSOR 0 Info: MIN ATOMS PER PATCH 40 Info: INITIAL TEMPERATURE 0 Info: CENTER OF MASS MOVING INITIALLY? NO Info: DIELECTRIC 1 Info: EXCLUDE SCALED ONE-FOUR Info: 1-4 ELECTROSTATICS SCALED BY 1 Info: MODIFIED 1-4 VDW PARAMETERS WILL BE USED Info: DCD FILENAME mini.dcd Info: DCD FREQUENCY 250 Info: DCD FIRST STEP 250 Info: DCD FILE WILL CONTAIN UNIT CELL DATA Info: XST FILENAME mini.xst Info: XST FREQUENCY 50 Info: NO VELOCITY DCD OUTPUT Info: NO FORCE DCD OUTPUT Info: OUTPUT FILENAME mini Info: RESTART FILENAME mini Info: RESTART FREQUENCY 250 Info: BINARY RESTART FILES WILL BE USED Info: SWITCHING ACTIVE Info: VDW FORCE SWITCHING ACTIVE Info: SWITCHING ON 11 Info: SWITCHING OFF 12 Info: PAIRLIST DISTANCE 14 Info: PAIRLIST SHRINK RATE 0.01 Info: PAIRLIST GROW RATE 0.01 Info: PAIRLIST TRIGGER 0.3 Info: PAIRLISTS PER CYCLE 2 Info: PAIRLISTS ENABLED Info: MARGIN 0 Info: HYDROGEN GROUP CUTOFF 2.8 Info: PATCH DIMENSION 16.8 Info: ENERGY OUTPUT STEPS 50 Info: CROSSTERM ENERGY INCLUDED IN DIHEDRAL Info: TIMING OUTPUT STEPS 50 Info: PRESSURE OUTPUT STEPS 50 Info: CONJUGATE GRADIENT MINIMIZATION ACTIVE Info: LINE MINIMIZATION GOAL = 0.001 Info: BABY STEP SIZE = 0.01 Info: TINY STEP SIZE = 1e-06 Info: PARTICLE MESH EWALD (PME) ACTIVE Info: PME TOLERANCE 1e-05 Info: PME EWALD COEFFICIENT 0.226635 Info: PME INTERPOLATION ORDER 4 Info: PME GRID DIMENSIONS 64 72 96 Info: PME MAXIMUM GRID SPACING 1 Info: Attempting to read FFTW data from FFTW_NAMD_2.9_CRAY-XT-MPI.txt Info: Optimizing 6 FFT steps. 1... 2... 3... 4... 5... 6... Done. Info: Writing FFTW data to FFTW_NAMD_2.9_CRAY-XT-MPI.txt Info: FULL ELECTROSTATIC EVALUATION FREQUENCY 2 Info: USING VERLET I (r-RESPA) MTS SCHEME. Info: C1 SPLITTING OF LONG RANGE ELECTROSTATICS Info: PLACING ATOMS IN PATCHES BY HYDROGEN GROUPS Info: RIGID BONDS TO HYDROGEN : ALL Info: ERROR TOLERANCE : 1e-05 Info: MAX ITERATIONS : 400 Info: RIGID WATER USING SETTLE ALGORITHM Info: RANDOM NUMBER SEED 1396038733 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB system.pdb Info: STRUCTURE FILE system.psf Info: PARAMETER file: CHARMM format! Info: PARAMETERS lib/par_all27_prot_lipid_c36.prm Info: USING ARITHMETIC MEAN TO COMBINE L-J SIGMA PARAMETERS Info: SUMMARY OF PARAMETERS: Info: 190 BONDS Info: 487 ANGLES Info: 635 DIHEDRAL Info: 47 IMPROPER Info: 6 CROSSTERM Info: 122 VDW Info: 0 VDW_PAIRS Info: 0 NBTHOLE_PAIRS Warning: Ignored 5077 bonds with zero force constants. Warning: Will get H-H distance in rigid H2O from H-O-H angle. Info: TIME FOR READING PSF FILE: 1.07796 Info: TIME FOR READING PDB FILE: 0.145336 Info: Info: **************************** Info: STRUCTURE SUMMARY: Info: 36250 ATOMS Info: 29752 BONDS Info: 39025 ANGLES Info: 45442 DIHEDRALS Info: 323 IMPROPERS Info: 29 CROSSTERMS Info: 0 EXCLUSIONS Info: 29553 RIGID BONDS Info: 79194 DEGREES OF FREEDOM Info: 13076 HYDROGEN GROUPS Info: 4 ATOMS IN LARGEST HYDROGEN GROUP Info: 13076 MIGRATION GROUPS Info: 4 ATOMS IN LARGEST MIGRATION GROUP Info: TOTAL MASS = 212744 amu Info: TOTAL CHARGE = 6.8564e-06 e Info: MASS DENSITY = 0.956222 g/cm^3 Info: ATOM DENSITY = 0.0981183 atoms/A^3 Info: ***************************** Info: Info: Entering startup at 1.4657 s, 3314.07 MB of memory in use Info: Startup phase 0 took 0.000547886 s, 3314.07 MB of memory in use Info: Startup phase 1 took 0.207027 s, 3323.57 MB of memory in use Info: Startup phase 2 took 0.000511885 s, 3323.57 MB of memory in use Info: Startup phase 3 took 0.000224113 s, 3323.57 MB of memory in use Info: PATCH GRID IS 7 (PERIODIC) BY 3 (PERIODIC) BY 5 (PERIODIC) Info: PATCH GRID IS 2-AWAY BY 1-AWAY BY 1-AWAY Info: REMOVING COM VELOCITY 0 0 0 Info: LARGEST PATCH (52) HAS 420 ATOMS Info: Startup phase 4 took 0.027354 s, 3329.46 MB of memory in use Info: PME using 32 and 36 processors for FFT and reciprocal sum. Info: PME USING 32 GRID NODES AND 36 TRANS NODES Info: PME GRID LOCATIONS: 3 7 11 15 19 23 27 31 35 39 ... Info: PME TRANS LOCATIONS: 1 5 9 13 17 21 25 29 30 33 ... Info: Startup phase 5 took 0.00968981 s, 3329.46 MB of memory in use Info: Startup phase 6 took 0.00713301 s, 3329.46 MB of memory in use LDB: Central LB being created... Info: Startup phase 7 took 0.01846 s, 3329.46 MB of memory in use Info: CREATING 3570 COMPUTE OBJECTS Info: NONBONDED TABLE R-SQUARED SPACING: 0.0625 Info: NONBONDED TABLE SIZE: 769 POINTS Info: ABSOLUTE IMPRECISION IN VDWA TABLE ENERGY: 1.97215e-31 AT 12.0805 Info: RELATIVE IMPRECISION IN VDWA TABLE ENERGY: 1.18329e-16 AT 12.0805 Info: ABSOLUTE IMPRECISION IN VDWA TABLE FORCE: 4.93038e-32 AT 11.9974 Info: RELATIVE IMPRECISION IN VDWA TABLE FORCE: 1.15173e-16 AT 11.9974 Info: Startup phase 8 took 0.00972295 s, 3329.46 MB of memory in use Info: Startup phase 9 took 0.000270128 s, 3329.46 MB of memory in use Info: Startup phase 10 took 8.4877e-05 s, 3329.46 MB of memory in use Info: Finished startup at 1.74673 s, 3329.46 MB of memory in use TCL: Original numsteps 4000 will be ignored. TCL: Minimizing for 4000 steps Info: useSync: 1 useProxySync: 0 PRESSURE: 0 1.01068e+10 2.15928e+09 9.22994e+09 2.15928e+09 9.92551e+09 9.41355e+09 9.22994e+09 9.41355e+09 4.53244e+10 GPRESSURE: 0 1.01068e+10 2.15928e+09 9.22994e+09 2.15928e+09 9.9255e+09 9.41354e+09 9.22994e+09 9.41355e+09 4.53244e+10 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 0 1654.6675 9905.2753 6854.3780 69.1016 -73867.9417 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 369451.9076 9999999999.9999 9999999999.9999 OPENING EXTENDED SYSTEM TRAJECTORY FILE MINIMIZER SLOWLY MOVING 400 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 1 1.52476e+09 -1.00609e+09 1.22657e+09 -1.00609e+09 3.18834e+09 5.53798e+08 1.22657e+09 5.53798e+08 4.49885e+09 GPRESSURE: 1 1.52476e+09 -1.00609e+09 1.22657e+09 -1.00609e+09 3.18833e+09 5.53795e+08 1.22657e+09 5.53798e+08 4.49884e+09 ENERGY: 1 2020.0866 10054.1798 6861.7982 75.3010 -74006.4578 4080704008.7600 0.0000 0.0000 0.0000 4080649013.6678 0.0000 4080649013.6678 4080649013.6678 0.0000 3070647822.7490 3070645655.4808 369451.9076 3070647822.7490 3070645655.4808 MINIMIZER SLOWLY MOVING 302 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 2 4.17487e+09 -9.08568e+08 -8.95579e+07 -9.08568e+08 1.2373e+09 3.01835e+08 -8.95579e+07 3.01835e+08 5.41609e+08 GPRESSURE: 2 4.17487e+09 -9.08569e+08 -8.95574e+07 -9.08571e+08 1.2373e+09 3.01831e+08 -8.956e+07 3.01835e+08 5.41605e+08 ENERGY: 2 2836.9098 10424.7958 6873.8567 88.3409 -74085.3867 2637425298.3400 0.0000 0.0000 0.0000 2637371436.8565 0.0000 2637371436.8565 2637371436.8565 0.0000 1984590903.9363 1984588772.9314 369451.9076 1984590903.9363 1984588772.9314 MINIMIZER SLOWLY MOVING 223 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 3 2.97707e+09 2.6842e+08 1.44387e+09 2.6842e+08 3.20277e+08 3.06909e+08 1.44387e+09 3.06909e+08 8.96909e+08 GPRESSURE: 3 2.97707e+09 2.68419e+08 1.44387e+09 2.68418e+08 3.20274e+08 3.06906e+08 1.44387e+09 3.06909e+08 8.96907e+08 ENERGY: 3 3741.5825 10903.8038 6886.4193 97.5373 -74129.2441 1858005731.4298 0.0000 0.0000 0.0000 1857953231.5287 0.0000 1857953231.5287 1857953231.5287 0.0000 1398084217.9408 1398082377.2246 369451.9076 1398084217.9408 1398082377.2246 LDB: ============= START OF LOAD BALANCING ============== 1.82863 LDB: ============== END OF LOAD BALANCING =============== 1.8289 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1.83076 MINIMIZER SLOWLY MOVING 164 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 4 7.45209e+07 7.0788e+06 6.23487e+07 7.0788e+06 5.3203e+07 4.43452e+07 6.23487e+07 4.43452e+07 1.23722e+08 GPRESSURE: 4 7.45209e+07 7.07694e+06 6.23496e+07 7.07665e+06 5.3199e+07 4.43423e+07 6.2348e+07 4.43444e+07 1.2372e+08 ENERGY: 4 4600.5881 11378.2437 6897.3012 121.1590 -74131.8597 111363677.4533 0.0000 0.0000 0.0000 111312542.8855 0.0000 111312542.8855 111312542.8855 0.0000 83815204.0246 83813402.7868 369451.9076 83815204.0246 83813402.7868 MINIMIZER SLOWLY MOVING 120 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 5 5.20325e+07 8.94168e+07 -4.9843e+07 8.94168e+07 1.7507e+08 -9.31003e+07 -4.9843e+07 -9.31003e+07 6.17457e+07 GPRESSURE: 5 5.20329e+07 8.94151e+07 -4.9843e+07 8.94148e+07 1.75067e+08 -9.31032e+07 -4.98438e+07 -9.31005e+07 6.17446e+07 ENERGY: 5 5387.7819 11788.2692 6905.4046 127.6050 -74123.3205 191868309.3950 0.0000 0.0000 0.0000 191818395.1352 0.0000 191818395.1352 191818395.1352 0.0000 96282622.9805 96281359.2902 369451.9076 96282622.9805 96281359.2902 MINIMIZER SLOWLY MOVING 89 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 6 1.54861e+08 3.7517e+07 -6.9785e+07 3.7517e+07 1.00804e+07 -1.74794e+07 -6.9785e+07 -1.74794e+07 3.29788e+07 GPRESSURE: 6 1.54861e+08 3.75143e+07 -6.9785e+07 3.75142e+07 1.00782e+07 -1.74816e+07 -6.97862e+07 -1.74795e+07 3.29777e+07 ENERGY: 6 6188.6691 12210.7599 6911.8503 150.8926 -74135.6468 87649467.4039 0.0000 0.0000 0.0000 87600793.9290 0.0000 87600793.9290 87600793.9290 0.0000 65973403.2968 65972296.3770 369451.9076 65973403.2968 65972296.3770 MINIMIZER SLOWLY MOVING 74 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 7 1.91897e+06 -510963 -481158 -510963 327197 2613.13 -481158 2613.13 494476 GPRESSURE: 7 1.91874e+06 -513800 -480927 -514460 325454 774.607 -481727 1890.28 493295 ENERGY: 7 6890.0847 12561.0311 6917.6314 166.5916 -74185.1741 1197903.8640 0.0000 0.0000 0.0000 1150254.0287 0.0000 1150254.0287 1150254.0287 0.0000 913549.1657 912496.3748 369451.9076 913549.1657 912496.3748 MINIMIZER SLOWLY MOVING 58 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 8 127205 -31975.2 2312.31 -31975.2 84605.7 -30788.4 2312.31 -30788.4 134089 GPRESSURE: 8 127317 -34771 2358.03 -35255.7 83192.1 -32320.7 1721.5 -30895.9 132331 ENERGY: 8 7553.7782 12908.8389 6925.2713 176.7064 -74189.3040 137639.7432 0.0000 0.0000 0.0000 91015.0340 0.0000 91015.0340 91015.0340 0.0000 115300.1149 114280.0249 369451.9076 115300.1149 114280.0249 MINIMIZER SLOWLY MOVING 40 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 9 68212.1 -6331.61 2060.64 -6331.61 54359 -10972.5 2060.64 -10972.5 76670.1 GPRESSURE: 9 67523.8 -8524.41 2334.2 -9377.98 52587.3 -12852.2 1044.92 -11380.1 74729 ENERGY: 9 8173.8363 13188.3576 6928.2974 181.6430 -74192.2919 72966.9599 0.0000 0.0000 0.0000 27246.8023 0.0000 27246.8023 27246.8023 0.0000 66413.7533 64946.6963 369451.9076 66413.7533 64946.6963 MINIMIZER SLOWLY MOVING 19 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 10 56205.8 -2356.48 -545.275 -2356.48 49091.2 -4800.19 -545.275 -4800.19 60744.4 GPRESSURE: 10 55094.6 -4414.19 -762.307 -5033.75 47309.9 -6256.55 -1453.24 -5405.19 58577.6 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 10 8647.0016 13385.0368 6930.8891 191.3493 -74192.3484 58464.0015 0.0000 0.0000 0.0000 13425.9299 0.0000 13425.9299 13425.9299 0.0000 55347.1526 53660.7048 369451.9076 55347.1526 53660.7048 MINIMIZER SLOWLY MOVING 10 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 11 53016.5 -1537.01 -1174.67 -1537.01 46683.1 -2857.17 -1174.67 -2857.17 56289.9 GPRESSURE: 11 51805.8 -3587.72 -1212.86 -3881.99 44834.8 -4536.4 -1876.63 -3591.79 53792.1 ENERGY: 11 8713.1445 13443.6099 6930.4239 188.7292 -74194.8545 54046.0586 0.0000 0.0000 0.0000 9127.1117 0.0000 9127.1117 9127.1117 0.0000 51996.4854 50144.2288 369451.9076 51996.4854 50144.2288 MINIMIZER SLOWLY MOVING 4 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 12 52054.4 -1255.77 -1415.48 -1255.77 46379.3 -2282.18 -1415.48 -2282.18 55233.6 GPRESSURE: 12 50784.8 -3233.79 -1378.02 -3546.35 44511.6 -3982.8 -2250.21 -2886.81 52824.7 ENERGY: 12 8795.1209 13509.9090 6930.9929 186.3914 -74194.8567 53058.0851 0.0000 0.0000 0.0000 8285.6426 0.0000 8285.6426 8285.6426 0.0000 51222.4310 49373.6922 369451.9076 51222.4310 49373.6922 MINIMIZER STARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 6.66156e+08 TO 666156 PRESSURE: 13 51553.4 -1246.73 -1397.4 -1246.73 45939.2 -2255.22 -1397.4 -2255.22 54647.6 GPRESSURE: 13 50162.2 -3200.72 -1353.52 -3497.37 43944.6 -3919.18 -2227.78 -2851.33 52156.6 ENERGY: 13 8798.2403 13510.2495 6930.8862 186.2816 -74203.6801 52404.1335 0.0000 0.0000 0.0000 7626.1110 0.0000 7626.1110 7626.1110 0.0000 50713.4281 48754.4475 369451.9076 50713.4281 48754.4475 PRESSURE: 14 51061 -1237.62 -1379.79 -1237.62 45507.1 -2228.66 -1379.79 -2228.66 54072.8 GPRESSURE: 14 49550.9 -3167.83 -1329.64 -3449.3 43389 -3857.05 -2205.7 -2816.68 51502 ENERGY: 14 8801.4703 13510.6391 6930.7821 186.1732 -74212.5206 51762.4232 0.0000 0.0000 0.0000 6978.9674 0.0000 6978.9674 6978.9674 0.0000 50213.6527 48147.3097 369451.9076 50213.6527 48147.3097 PRESSURE: 15 50101.3 -1219.25 -1345.92 -1219.25 44665.9 -2176.83 -1345.92 -2176.83 52955.8 GPRESSURE: 15 48361.3 -3102.7 -1283.71 -3355.8 42311.1 -3737.16 -2162.63 -2749.82 50232.3 ENERGY: 15 8808.2616 13511.5659 6930.5817 185.9608 -74230.1556 50514.5733 0.0000 0.0000 0.0000 5720.7876 0.0000 5720.7876 5720.7876 0.0000 49240.9934 46968.2371 369451.9076 49240.9934 46968.2371 PRESSURE: 16 48276.6 -1182 -1283.3 -1182 43070.7 -2077.76 -1283.3 -2077.76 50844.5 GPRESSURE: 16 46107.2 -2975.17 -1198.62 -3178.75 40280.2 -3513.4 -2080.79 -2624.93 47840.9 ENERGY: 16 8823.1654 13514.0098 6930.2116 185.5533 -74265.4876 48153.5407 0.0000 0.0000 0.0000 3340.9932 0.0000 3340.9932 3340.9932 0.0000 47397.2630 44742.7663 369451.9076 47397.2630 44742.7663 PRESSURE: 17 44969.2 -1106.56 -1176.17 -1106.56 40194 -1896.44 -1176.17 -1896.44 47062 GPRESSURE: 17 42048.4 -2732.29 -1052.4 -2859.83 36664.2 -3121.91 -1933.41 -2405.94 43586 ENERGY: 17 8858.2284 13521.2580 6929.5942 184.8084 -74336.1272 43915.3193 0.0000 0.0000 0.0000 -926.9190 0.0000 -926.9190 -926.9190 0.0000 44075.0864 40766.2039 369451.9076 44075.0864 40766.2039 PRESSURE: 18 39479.1 -957.163 -1018.51 -957.163 35463.7 -1590.13 -1018.51 -1590.13 40920.6 GPRESSURE: 18 35401.1 -2299.43 -834.041 -2333.68 30859.5 -2512.04 -1695.96 -2062.99 36771.5 ENERGY: 18 8949.1366 13545.1916 6928.8538 183.6070 -74477.3444 37016.1219 0.0000 0.0000 0.0000 -7854.4334 0.0000 -7854.4334 -7854.4334 0.0000 38621.1381 34344.0232 369451.9076 38621.1381 34344.0232 PRESSURE: 19 31639.9 -686.835 -842.206 -686.835 28814.4 -1141.84 -842.206 -1141.84 32503.3 GPRESSURE: 19 26174.4 -1635.76 -578.705 -1578.71 23054.4 -1727.07 -1392.49 -1619.07 27692.2 ENERGY: 19 9212.1132 13630.9368 6929.4553 182.4172 -74759.5770 27556.6108 0.0000 0.0000 0.0000 -17248.0437 0.0000 -17248.0437 -17248.0437 0.0000 30985.8712 25640.3345 369451.9076 30985.8712 25640.3345 LDB: ============= START OF LOAD BALANCING ============== 2.08965 LDB: Largest compute 738 load 0.054907 is 33.7% of average load 0.162993 LDB: Average compute 0.005200 is 3.2% of average load 0.162993 LDB: Partitioning computes with target load 0.016299 LDB: Partitioning compute 157 with load 0.038372 by 3 LDB: Partitioning compute 1354 with load 0.045457 by 3 LDB: Partitioning compute 1368 with load 0.020128 by 2 LDB: Partitioning compute 178 with load 0.029446 by 2 LDB: Partitioning compute 1816 with load 0.047882 by 3 LDB: Partitioning compute 169 with load 0.034058 by 3 LDB: Partitioning compute 1618 with load 0.041922 by 3 LDB: Partitioning compute 1632 with load 0.016599 by 2 LDB: Partitioning compute 199 with load 0.024327 by 2 LDB: Partitioning compute 2278 with load 0.033541 by 3 LDB: Partitioning compute 201 with load 0.024656 by 2 LDB: Partitioning compute 2322 with load 0.029303 by 2 LDB: Partitioning compute 122 with load 0.021890 by 2 LDB: Partitioning compute 584 with load 0.035195 by 3 LDB: Partitioning compute 598 with load 0.016909 by 2 LDB: Partitioning compute 180 with load 0.033458 by 3 LDB: Partitioning compute 1860 with load 0.041211 by 3 LDB: Partitioning compute 143 with load 0.030846 by 2 LDB: Partitioning compute 1046 with load 0.043822 by 3 LDB: Partitioning compute 189 with load 0.024802 by 2 LDB: Partitioning compute 2058 with load 0.035188 by 3 LDB: Partitioning compute 2072 with load 0.016568 by 2 LDB: Partitioning compute 164 with load 0.024242 by 2 LDB: Partitioning compute 1508 with load 0.034094 by 3 LDB: Partitioning compute 190 with load 0.024779 by 2 LDB: Partitioning compute 2080 with load 0.032862 by 3 LDB: Partitioning compute 185 with load 0.024290 by 2 LDB: Partitioning compute 1970 with load 0.037188 by 3 LDB: Partitioning compute 173 with load 0.034940 by 3 LDB: Partitioning compute 1706 with load 0.045020 by 3 LDB: Partitioning compute 206 with load 0.020259 by 2 LDB: Partitioning compute 2432 with load 0.028572 by 2 LDB: Partitioning compute 112 with load 0.024817 by 2 LDB: Partitioning compute 364 with load 0.039130 by 3 LDB: Partitioning compute 378 with load 0.017534 by 2 LDB: Partitioning compute 109 with load 0.032509 by 2 LDB: Partitioning compute 298 with load 0.044071 by 3 LDB: Partitioning compute 312 with load 0.019957 by 2 LDB: Partitioning compute 145 with load 0.026700 by 2 LDB: Partitioning compute 1090 with load 0.034760 by 3 LDB: Partitioning compute 130 with load 0.034334 by 3 LDB: Partitioning compute 760 with load 0.046103 by 3 LDB: Partitioning compute 774 with load 0.016583 by 2 LDB: Partitioning compute 205 with load 0.019920 by 2 LDB: Partitioning compute 2410 with load 0.028586 by 2 LDB: Partitioning compute 151 with load 0.040087 by 3 LDB: Partitioning compute 1222 with load 0.044895 by 3 LDB: Partitioning compute 1236 with load 0.022325 by 2 LDB: Partitioning compute 194 with load 0.023816 by 2 LDB: Partitioning compute 2168 with load 0.030963 by 2 LDB: Partitioning compute 172 with load 0.034669 by 3 LDB: Partitioning compute 1684 with load 0.050335 by 4 LDB: Partitioning compute 134 with load 0.029828 by 2 LDB: Partitioning compute 848 with load 0.046494 by 3 LDB: Partitioning compute 862 with load 0.016697 by 2 LDB: Partitioning compute 193 with load 0.023996 by 2 LDB: Partitioning compute 2146 with load 0.032436 by 2 LDB: Partitioning compute 154 with load 0.030123 by 2 LDB: Partitioning compute 1288 with load 0.048150 by 3 LDB: Partitioning compute 1302 with load 0.019919 by 2 LDB: Partitioning compute 105 with load 0.032197 by 2 LDB: Partitioning compute 210 with load 0.046237 by 3 LDB: Partitioning compute 224 with load 0.018044 by 2 LDB: Partitioning compute 116 with load 0.034425 by 3 LDB: Partitioning compute 452 with load 0.051797 by 4 LDB: Partitioning compute 466 with load 0.018307 by 2 LDB: Partitioning compute 155 with load 0.034926 by 3 LDB: Partitioning compute 1310 with load 0.043706 by 3 LDB: Partitioning compute 1324 with load 0.018538 by 2 LDB: Partitioning compute 137 with load 0.028492 by 2 LDB: Partitioning compute 914 with load 0.049307 by 4 LDB: Partitioning compute 928 with load 0.016624 by 2 LDB: Partitioning compute 108 with load 0.029845 by 2 LDB: Partitioning compute 276 with load 0.042242 by 3 LDB: Partitioning compute 290 with load 0.021257 by 2 LDB: Partitioning compute 158 with load 0.032559 by 2 LDB: Partitioning compute 1376 with load 0.045120 by 3 LDB: Partitioning compute 1390 with load 0.018374 by 2 LDB: Partitioning compute 128 with load 0.026868 by 2 LDB: Partitioning compute 716 with load 0.042764 by 3 LDB: Partitioning compute 179 with load 0.035852 by 3 LDB: Partitioning compute 1838 with load 0.050103 by 4 LDB: Partitioning compute 149 with load 0.016753 by 2 LDB: Partitioning compute 1178 with load 0.030635 by 2 LDB: Partitioning compute 200 with load 0.024240 by 2 LDB: Partitioning compute 2300 with load 0.035404 by 3 LDB: Partitioning compute 2314 with load 0.016522 by 2 LDB: Partitioning compute 202 with load 0.016376 by 2 LDB: Partitioning compute 2344 with load 0.023155 by 2 LDB: Partitioning compute 123 with load 0.026444 by 2 LDB: Partitioning compute 606 with load 0.039354 by 3 LDB: Partitioning compute 2498 with load 0.023876 by 2 LDB: Partitioning compute 144 with load 0.024878 by 2 LDB: Partitioning compute 1068 with load 0.035750 by 3 LDB: Partitioning compute 147 with load 0.025688 by 2 LDB: Partitioning compute 1134 with load 0.040281 by 3 LDB: Partitioning compute 1148 with load 0.016952 by 2 LDB: Partitioning compute 120 with load 0.021358 by 2 LDB: Partitioning compute 540 with load 0.030986 by 2 LDB: Partitioning compute 165 with load 0.025039 by 2 LDB: Partitioning compute 1530 with load 0.036440 by 3 LDB: Partitioning compute 1544 with load 0.017945 by 2 LDB: Partitioning compute 138 with load 0.037309 by 3 LDB: Partitioning compute 936 with load 0.042319 by 3 LDB: Partitioning compute 950 with load 0.018772 by 2 LDB: Partitioning compute 186 with load 0.026747 by 2 LDB: Partitioning compute 1992 with load 0.035110 by 3 LDB: Partitioning compute 176 with load 0.031789 by 2 LDB: Partitioning compute 1772 with load 0.043806 by 3 LDB: Partitioning compute 207 with load 0.019122 by 2 LDB: Partitioning compute 2454 with load 0.022416 by 2 LDB: Partitioning compute 113 with load 0.034375 by 3 LDB: Partitioning compute 386 with load 0.046038 by 3 LDB: Partitioning compute 400 with load 0.018776 by 2 LDB: Partitioning compute 197 with load 0.024790 by 2 LDB: Partitioning compute 2234 with load 0.033251 by 3 LDB: Partitioning compute 110 with load 0.029533 by 2 LDB: Partitioning compute 320 with load 0.039729 by 3 LDB: Partitioning compute 334 with load 0.019361 by 2 LDB: Partitioning compute 171 with load 0.026674 by 2 LDB: Partitioning compute 1662 with load 0.040380 by 3 LDB: Partitioning compute 131 with load 0.030400 by 2 LDB: Partitioning compute 782 with load 0.046457 by 3 LDB: Partitioning compute 191 with load 0.023038 by 2 LDB: Partitioning compute 2102 with load 0.034675 by 3 LDB: Partitioning compute 152 with load 0.027470 by 2 LDB: Partitioning compute 1244 with load 0.036396 by 3 LDB: Partitioning compute 1258 with load 0.019020 by 2 LDB: Partitioning compute 168 with load 0.033705 by 3 LDB: Partitioning compute 1596 with load 0.050698 by 4 LDB: Partitioning compute 133 with load 0.036344 by 3 LDB: Partitioning compute 826 with load 0.048036 by 3 LDB: Partitioning compute 840 with load 0.016539 by 2 LDB: Partitioning compute 117 with load 0.037194 by 3 LDB: Partitioning compute 474 with load 0.041307 by 3 LDB: Partitioning compute 488 with load 0.021034 by 2 LDB: Partitioning compute 126 with load 0.031832 by 2 LDB: Partitioning compute 672 with load 0.051219 by 4 LDB: Partitioning compute 161 with load 0.020263 by 2 LDB: Partitioning compute 1442 with load 0.031403 by 2 LDB: Partitioning compute 159 with load 0.033349 by 3 LDB: Partitioning compute 1398 with load 0.037683 by 3 LDB: Partitioning compute 1412 with load 0.018948 by 2 LDB: Partitioning compute 175 with load 0.034431 by 3 LDB: Partitioning compute 1750 with load 0.047395 by 3 LDB: Partitioning compute 140 with load 0.021956 by 2 LDB: Partitioning compute 980 with load 0.037000 by 3 LDB: Partitioning compute 196 with load 0.023394 by 2 LDB: Partitioning compute 2212 with load 0.034849 by 3 LDB: Partitioning compute 119 with load 0.025027 by 2 LDB: Partitioning compute 518 with load 0.034792 by 3 LDB: Partitioning compute 106 with load 0.030696 by 2 LDB: Partitioning compute 232 with load 0.048616 by 3 LDB: Partitioning compute 246 with load 0.020624 by 2 LDB: Partitioning compute 148 with load 0.033996 by 3 LDB: Partitioning compute 1156 with load 0.032704 by 3 LDB: Partitioning compute 1170 with load 0.019059 by 2 LDB: Partitioning compute 203 with load 0.022709 by 2 LDB: Partitioning compute 2366 with load 0.030752 by 2 LDB: Partitioning compute 111 with load 0.020568 by 2 LDB: Partitioning compute 342 with load 0.030400 by 2 LDB: Partitioning compute 127 with load 0.038660 by 3 LDB: Partitioning compute 694 with load 0.048352 by 3 LDB: Partitioning compute 708 with load 0.017892 by 2 LDB: Partitioning compute 182 with load 0.029057 by 2 LDB: Partitioning compute 1904 with load 0.042422 by 3 LDB: Partitioning compute 160 with load 0.021634 by 2 LDB: Partitioning compute 1420 with load 0.032707 by 3 LDB: Partitioning compute 124 with load 0.028383 by 2 LDB: Partitioning compute 628 with load 0.035747 by 3 LDB: Partitioning compute 208 with load 0.017516 by 2 LDB: Partitioning compute 2476 with load 0.024444 by 2 LDB: Partitioning compute 166 with load 0.022815 by 2 LDB: Partitioning compute 1552 with load 0.032992 by 3 LDB: Partitioning compute 129 with load 0.035136 by 3 LDB: Partitioning compute 738 with load 0.054907 by 4 LDB: Partitioning compute 752 with load 0.017565 by 2 LDB: Partitioning compute 188 with load 0.021109 by 2 LDB: Partitioning compute 2036 with load 0.030875 by 2 LDB: Partitioning compute 187 with load 0.021832 by 2 LDB: Partitioning compute 2014 with load 0.035136 by 3 LDB: Partitioning compute 156 with load 0.028399 by 2 LDB: Partitioning compute 1332 with load 0.051902 by 4 LDB: Partitioning compute 1346 with load 0.017985 by 2 LDB: Partitioning compute 125 with load 0.018306 by 2 LDB: Partitioning compute 650 with load 0.025592 by 2 LDB: Partitioning compute 136 with load 0.028535 by 2 LDB: Partitioning compute 892 with load 0.038070 by 3 LDB: Partitioning compute 906 with load 0.018455 by 2 LDB: Partitioning compute 141 with load 0.030132 by 2 LDB: Partitioning compute 1002 with load 0.042274 by 3 LDB: Partitioning compute 1006 with load 0.016769 by 2 LDB: Partitioning compute 177 with load 0.028066 by 2 LDB: Partitioning compute 1794 with load 0.040061 by 3 LDB: Partitioning compute 150 with load 0.029941 by 2 LDB: Partitioning compute 1200 with load 0.050872 by 4 LDB: Partitioning compute 1204 with load 0.019579 by 2 LDB: Partitioning compute 181 with load 0.020307 by 2 LDB: Partitioning compute 1882 with load 0.035824 by 3 LDB: Partitioning compute 204 with load 0.021785 by 2 LDB: Partitioning compute 2388 with load 0.027899 by 2 LDB: Partitioning compute 162 with load 0.028960 by 2 LDB: Partitioning compute 1464 with load 0.037555 by 3 LDB: Partitioning compute 1478 with load 0.016721 by 2 LDB: Partitioning compute 107 with load 0.035488 by 3 LDB: Partitioning compute 254 with load 0.045151 by 3 LDB: Partitioning compute 268 with load 0.016954 by 2 LDB: Partitioning compute 139 with load 0.022717 by 2 LDB: Partitioning compute 958 with load 0.038781 by 3 LDB: Partitioning compute 183 with load 0.029124 by 2 LDB: Partitioning compute 1926 with load 0.041116 by 3 LDB: Partitioning compute 167 with load 0.024333 by 2 LDB: Partitioning compute 1574 with load 0.030791 by 2 LDB: Partitioning compute 114 with load 0.029434 by 2 LDB: Partitioning compute 408 with load 0.034318 by 3 LDB: Partitioning compute 422 with load 0.018232 by 2 LDB: Partitioning compute 115 with load 0.022287 by 2 LDB: Partitioning compute 430 with load 0.039585 by 3 LDB: Partitioning compute 118 with load 0.020046 by 2 LDB: Partitioning compute 496 with load 0.029926 by 2 LDB: Partitioning compute 174 with load 0.023213 by 2 LDB: Partitioning compute 1728 with load 0.035673 by 3 LDB: Partitioning compute 132 with load 0.029976 by 2 LDB: Partitioning compute 804 with load 0.036048 by 3 LDB: Partitioning compute 121 with load 0.023872 by 2 LDB: Partitioning compute 562 with load 0.034954 by 3 LDB: Partitioning compute 195 with load 0.016705 by 2 LDB: Partitioning compute 2190 with load 0.024190 by 2 LDB: Partitioning compute 146 with load 0.026131 by 2 LDB: Partitioning compute 1112 with load 0.034222 by 3 LDB: Partitioning compute 153 with load 0.023175 by 2 LDB: Partitioning compute 1266 with load 0.035989 by 3 LDB: Partitioning compute 170 with load 0.022449 by 2 LDB: Partitioning compute 1640 with load 0.032288 by 2 LDB: Partitioning compute 142 with load 0.027908 by 2 LDB: Partitioning compute 1024 with load 0.041052 by 3 LDB: Partitioning compute 184 with load 0.029753 by 2 LDB: Partitioning compute 1948 with load 0.039515 by 3 LDB: Partitioning compute 135 with load 0.030877 by 2 LDB: Partitioning compute 870 with load 0.044598 by 3 LDB: Partitioning compute 884 with load 0.016359 by 2 LDB: Partitioning compute 163 with load 0.023128 by 2 LDB: Partitioning compute 1486 with load 0.035717 by 3 LDB: Partitioning compute 1500 with load 0.016917 by 2 LDB: Partitioning compute 192 with load 0.026037 by 2 LDB: Partitioning compute 2124 with load 0.036801 by 3 LDB: Partitioning compute 198 with load 0.022849 by 2 LDB: Partitioning compute 2256 with load 0.034376 by 3 LDB: Increased migratable compute count from 2940 to 3302 LDB: Largest unpartitionable compute is 0.007562 LDB: ============== END OF LOAD BALANCING =============== 2.09408 LDB: =============== DONE WITH MIGRATION ================ 2.10176 Info: useSync: 1 useProxySync: 0 PRESSURE: 20 22757.8 -301.694 -693.057 -301.694 21399.4 -649.071 -693.057 -649.071 23665.8 GPRESSURE: 20 16372.6 -891.984 -328.366 -689.976 15056.1 -987.573 -1154.61 -1226.86 18825.3 Info: Initial time: 128 CPUs 0.0162405 s/step 0.187969 days/ns 3329.46 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 20 10046.0671 13958.7589 6938.5773 185.3569 -75322.7727 17801.6211 0.0000 0.0000 0.0000 -26392.3914 0.0000 -26392.3914 -26392.3914 0.0000 22607.6555 16751.3486 369451.9076 22607.6555 16751.3486 PRESSURE: 21 15600.3 -99.5513 -356.388 -99.5513 15398.6 -778.11 -356.388 -778.11 18471.5 GPRESSURE: 21 9874.26 -564.751 436.37 14.4659 9656.34 -1268.17 -1113.62 -1459.1 15680.3 ENERGY: 21 12794.2062 15286.5180 6985.3764 215.6858 -76441.6710 12621.6061 0.0000 0.0000 0.0000 -28538.2785 0.0000 -28538.2785 -28538.2785 0.0000 16490.1151 11736.9581 369451.9076 16490.1151 11736.9581 PRESSURE: 22 49438.3 5551.87 -29149.4 5551.87 60621 -21497.7 -29149.4 -21497.7 107194 GPRESSURE: 22 50416.5 10756.4 -4600.83 -4498.88 19709.3 -37339.6 -27331.4 -15645.7 111478 ENERGY: 22 21097.2421 20426.5514 7121.4518 387.5677 -78654.0897 93898.7719 0.0000 0.0000 0.0000 64277.4952 0.0000 64277.4952 64277.4952 0.0000 72417.7930 60534.5843 369451.9076 72417.7930 60534.5843 LINE MINIMIZER BRACKET: DX 0.000128 0.000256 DU -2145.89 92815.8 DUDX -8.1866e+07 3.5322e+07 1.21249e+09 PRESSURE: 23 17140.9 -87.1123 -499.031 -87.1123 16677 -544.539 -499.031 -544.539 19040.5 GPRESSURE: 23 11006.8 -568.738 79.9776 -112.917 10684.7 -880.957 -1115.41 -1255.32 15316.7 ENERGY: 23 11717.7461 14732.5578 6964.8052 201.4901 -76063.5022 13084.6407 0.0000 0.0000 0.0000 -29362.2623 0.0000 -29362.2623 -29362.2623 0.0000 17619.4747 12336.0522 369451.9076 17619.4747 12336.0522 LDB: ============= START OF LOAD BALANCING ============== 2.16894 LDB: ============== END OF LOAD BALANCING =============== 2.16906 LDB: =============== DONE WITH MIGRATION ================ 2.17007 LINE MINIMIZER BRACKET: DX 8.45992e-05 4.34008e-05 DU -2969.87 823.984 DUDX -8.1866e+07 2.68934e+06 3.5322e+07 Info: useSync: 1 useProxySync: 0 PRESSURE: 24 17526.4 -94.406 -523.887 -94.406 17003.8 -526.308 -523.887 -526.308 19283.8 GPRESSURE: 24 11330 -579.524 23.7781 -150.46 10957.8 -848.302 -1114.57 -1229.77 15406.7 ENERGY: 24 11524.0830 14637.0994 6961.4138 199.2037 -75989.6410 13310.4406 0.0000 0.0000 0.0000 -29357.4004 0.0000 -29357.4004 -29357.4004 0.0000 17937.9969 12564.8290 369451.9076 17937.9969 12564.8290 LINE MINIMIZER BRACKET: DX 8.45992e-06 4.34008e-05 DU -4.86184 823.984 DUDX -3.86897e+06 2.68934e+06 3.5322e+07 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 8.42466e+07 TO 84246.6 PRESSURE: 25 17375.4 -78.6032 -611.651 -78.6032 16896.4 -491.682 -611.651 -491.682 19038.8 GPRESSURE: 25 11232.7 -514.384 -112.844 -141.358 10882.9 -801.483 -1165.34 -1116.29 15100.8 ENERGY: 25 11449.7390 14597.3611 6960.3763 198.0565 -76012.9340 13127.3039 0.0000 0.0000 0.0000 -29680.0972 0.0000 -29680.0972 -29680.0972 0.0000 17770.1845 12405.4650 369451.9076 17770.1845 12405.4650 PRESSURE: 26 17237 -65.55 -685.995 -65.55 16793.8 -461.587 -685.995 -461.587 18818.3 GPRESSURE: 26 11145.3 -460.531 -228.435 -134.707 10813.9 -761.003 -1205.9 -1020.36 14832.3 ENERGY: 26 11376.0634 14557.9150 6959.3537 196.9335 -76036.2659 12962.9038 0.0000 0.0000 0.0000 -29983.0965 0.0000 -29983.0965 -29983.0965 0.0000 17616.3440 12263.8357 369451.9076 17616.3440 12263.8357 PRESSURE: 27 16991.9 -46.3058 -802.498 -46.3058 16602.3 -412.817 -802.498 -412.817 18437.8 GPRESSURE: 27 10995.7 -379.385 -409.547 -127.592 10691.7 -695.752 -1263.1 -869.953 14387.1 ENERGY: 27 11230.7170 14479.9014 6957.3515 194.7567 -76082.8896 12681.3188 0.0000 0.0000 0.0000 -30538.8442 0.0000 -30538.8442 -30538.8442 0.0000 17343.9667 12024.8107 369451.9076 17343.9667 12024.8107 PRESSURE: 28 16597.8 -28.1425 -945.931 -28.1425 16266.5 -349.78 -945.931 -349.78 17854.8 GPRESSURE: 28 10773.9 -288.605 -634.3 -132.292 10501 -611.217 -1313.19 -681.678 13761.6 ENERGY: 28 10948.0405 14327.3999 6953.5002 190.6619 -76176.1634 12262.1739 0.0000 0.0000 0.0000 -31494.3871 0.0000 -31494.3871 -31494.3871 0.0000 16906.3895 11678.8536 369451.9076 16906.3895 11678.8536 PRESSURE: 29 16059.8 -40.1065 -1043.63 -40.1065 15749.8 -308.273 -1043.63 -308.273 17114.5 GPRESSURE: 29 10543 -249.795 -801.716 -190.558 10296 -548.275 -1284.19 -533.164 13125 ENERGY: 29 10414.7375 14036.5663 6946.3100 183.3765 -76363.0096 11798.9185 0.0000 0.0000 0.0000 -32983.1009 0.0000 -32983.1009 -32983.1009 0.0000 16308.0450 11321.3326 369451.9076 16308.0450 11321.3326 PRESSURE: 30 15634.8 -153.809 -933.572 -153.809 15261 -392.657 -933.572 -392.657 16517.7 GPRESSURE: 30 10713 -371.357 -716.012 -419.248 10563.2 -606.665 -1005.53 -568.941 13064.4 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 30 9476.3834 13511.7936 6933.7507 171.6221 -76737.7330 11824.5702 0.0000 0.0000 0.0000 -34819.6130 0.0000 -34819.6130 -34819.6130 0.0000 15804.4731 11446.8915 369451.9076 15804.4731 11446.8915 PRESSURE: 31 18556.9 -650.051 377.049 -650.051 18272.5 -1279.8 377.049 -1279.8 18759.9 GPRESSURE: 31 14881.7 -1137.21 1098.86 -1221.74 16766.6 -1091.22 567.52 -1828.54 17727.8 ENERGY: 31 8116.5419 12687.7570 6916.1078 155.5773 -77490.4966 16963.7367 0.0000 0.0000 0.0000 -32650.7759 0.0000 -32650.7759 -32650.7759 0.0000 18529.7678 16458.6840 369451.9076 18529.7678 16458.6840 LINE MINIMIZER BRACKET: DX 6.4e-05 0.000128 DU -1836.51 2168.84 DUDX -3.97416e+07 -1.76774e+07 6.96935e+07 PRESSURE: 32 15758.1 -236.637 -772.241 -236.637 15351.8 -495.752 -772.241 -495.752 16563.4 GPRESSURE: 32 11159.5 -478.016 -536.568 -573.73 11167.2 -685.837 -763.446 -682.951 13503.5 ENERGY: 32 9063.3933 13273.0396 6928.3185 166.7312 -76929.4830 12310.9121 0.0000 0.0000 0.0000 -35187.0883 0.0000 -35187.0883 -35187.0883 0.0000 15891.0976 11943.4344 369451.9076 15891.0976 11943.4344 LINE MINIMIZER BRACKET: DX 3.26779e-05 9.53221e-05 DU -367.475 2536.31 DUDX -1.76774e+07 -4.28508e+06 6.96935e+07 PRESSURE: 33 15850.2 -263.251 -709.401 -263.251 15438.2 -534.781 -709.401 -534.781 16626.7 GPRESSURE: 33 11349.2 -513.848 -462.319 -622.221 11429.2 -713.831 -676.32 -730.569 13700.2 ENERGY: 33 8951.3802 13207.0895 6926.8612 165.4205 -76985.4856 12528.4369 0.0000 0.0000 0.0000 -35206.2973 0.0000 -35206.2973 -35206.2973 0.0000 15971.6855 12159.5302 369451.9076 15971.6855 12159.5302 LINE MINIMIZER BRACKET: DX 9.53221e-06 8.57899e-05 DU -19.209 2555.52 DUDX -4.28508e+06 323576 6.96935e+07 PRESSURE: 34 15839.7 -260.532 -716.043 -260.532 15428.1 -530.665 -716.043 -530.665 16619.3 GPRESSURE: 34 11328.9 -510.147 -470.27 -617.305 11401 -710.937 -685.403 -725.454 13679 ENERGY: 34 8962.4092 13213.6097 6927.0043 165.5494 -76979.8794 12504.9362 0.0000 0.0000 0.0000 -35206.3706 0.0000 -35206.3706 -35206.3706 0.0000 15962.3541 12136.2720 369451.9076 15962.3541 12136.2720 LINE MINIMIZER BRACKET: DX 8.57899e-06 9.53221e-07 DU -19.2823 0.0733166 DUDX -4.28508e+06 -155036 323576 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 8.55521e+07 TO 85552.1 PRESSURE: 35 15179 -200.542 -984.21 -200.542 14534.3 -294.236 -984.21 -294.236 15877 GPRESSURE: 35 10810.1 -466.903 -868.84 -373.34 10327.8 -462.455 -1051.37 -386.107 12851.7 ENERGY: 35 8861.8761 13141.2418 6924.9183 164.5563 -77051.2731 11644.2693 0.0000 0.0000 0.0000 -36314.4112 0.0000 -36314.4112 -36314.4112 0.0000 15196.7554 11329.8378 369451.9076 15196.7554 11329.8378 PRESSURE: 36 14701.2 -164.529 -1115.14 -164.529 13989.3 -194.85 -1115.14 -194.85 15416.9 GPRESSURE: 36 10434.2 -443.076 -1039 -276.959 9757.94 -356.512 -1228.83 -258.386 12415.6 ENERGY: 36 8767.3954 13072.1811 6922.8982 163.6031 -77122.7014 11144.6904 0.0000 0.0000 0.0000 -37051.9332 0.0000 -37051.9332 -37051.9332 0.0000 14702.4904 10869.2389 369451.9076 14702.4904 10869.2389 PRESSURE: 37 13993.4 -115.922 -1208.69 -115.922 13306.5 -133.193 -1208.69 -133.193 14839.8 GPRESSURE: 37 9908.9 -402.461 -1135.6 -208.504 9189.17 -288.984 -1368.57 -190.744 11996.6 ENERGY: 37 8596.0769 12944.1224 6919.0721 161.8135 -77265.5340 10590.8977 0.0000 0.0000 0.0000 -38053.5514 0.0000 -38053.5514 -38053.5514 0.0000 14046.5606 10364.8846 369451.9076 14046.5606 10364.8846 PRESSURE: 38 12975.3 -65.5969 -1178.92 -65.5969 12459.2 -161.868 -1178.92 -161.868 14204.9 GPRESSURE: 38 9296 -365.892 -1078 -186.204 8760.93 -319.792 -1387.14 -245.356 11798.3 ENERGY: 38 8321.1055 12729.0847 6912.3716 158.6815 -77551.3427 10138.5406 0.0000 0.0000 0.0000 -39291.5588 0.0000 -39291.5588 -39291.5588 0.0000 13213.1540 9951.7443 369451.9076 13213.1540 9951.7443 PRESSURE: 39 12560.9 -701.491 322.891 -701.491 12516.2 -1766.4 322.891 -1766.4 16923.1 GPRESSURE: 39 10165.2 -2632.66 700.614 -1164.26 10753.2 -2288.31 -116.822 -4161.75 16140.1 ENERGY: 39 8031.7848 12466.5680 6903.2053 154.0724 -78123.2479 12576.0692 0.0000 0.0000 0.0000 -37991.5481 0.0000 -37991.5481 -37991.5481 0.0000 14000.0722 12352.8491 369451.9076 14000.0722 12352.8491 LDB: ============= START OF LOAD BALANCING ============== 2.42799 LDB: Largest compute 1750 load 0.017742 is 10.8% of average load 0.163634 LDB: Average compute 0.004589 is 2.8% of average load 0.163634 LDB: TIME 2.43034 LOAD: AVG 0.163634 MAX 0.254437 PROXIES: TOTAL 779 MAXPE 7 MAXPATCH 8 None MEM: 3329.46 MB LDB: TIME 2.44088 LOAD: AVG 0.163634 MAX 0.188138 PROXIES: TOTAL 1196 MAXPE 18 MAXPATCH 15 TorusLB MEM: 3329.46 MB LDB: ============== END OF LOAD BALANCING =============== 2.44859 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2.45469 LINE MINIMIZER BRACKET: DX 6.4e-05 0.000128 DU -1238.01 1300.01 DUDX -2.56524e+07 -1.38735e+07 6.88866e+07 PRESSURE: 40 12534.5 -85.8453 -1072.4 -85.8453 12132.6 -268.073 -1072.4 -268.073 14103.4 GPRESSURE: 40 9127 -448.608 -951.579 -238.002 8747.12 -445.046 -1304.08 -436.568 11994.6 Info: Initial time: 128 CPUs 0.0160409 s/step 0.185658 days/ns 3335.46 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40 8202.0603 12630.2876 6909.1329 157.1320 -77716.3908 10144.7130 0.0000 0.0000 0.0000 -39673.0650 0.0000 -39673.0650 -39673.0650 0.0000 12923.4656 9956.2365 369451.9076 12923.4656 9956.2365 LINE MINIMIZER BRACKET: DX 3.69501e-05 9.10499e-05 DU -381.506 1681.52 DUDX -1.38735e+07 -6.23438e+06 6.88866e+07 PRESSURE: 41 12423.3 -106.146 -1016.36 -106.146 12060.7 -328.059 -1016.36 -328.059 14137.2 GPRESSURE: 41 9108.24 -510.138 -886.304 -272.243 8790.01 -517.216 -1256.07 -552.857 12132.1 ENERGY: 41 8170.8911 12603.3771 6908.2238 156.6874 -77767.7284 10202.2116 0.0000 0.0000 0.0000 -39726.3374 0.0000 -39726.3374 -39726.3374 0.0000 12873.7723 10010.1196 369451.9076 12873.7723 10010.1196 LINE MINIMIZER BRACKET: DX 1.14895e-05 7.95604e-05 DU -53.2725 1734.79 DUDX -6.23438e+06 -2.92889e+06 6.88866e+07 PRESSURE: 42 12356 -125.812 -967.996 -125.812 12022.2 -380.877 -967.996 -380.877 14187.1 GPRESSURE: 42 9107.85 -568.452 -830.019 -303.381 8838.22 -581.166 -1213.8 -658.851 12258.4 ENERGY: 42 8150.9336 12585.8028 6907.6217 156.3896 -77803.2708 10263.4538 0.0000 0.0000 0.0000 -39739.0693 0.0000 -39739.0693 -39739.0693 0.0000 12855.1076 10068.1436 369451.9076 12855.1076 10068.1436 LINE MINIMIZER BRACKET: DX 7.95604e-06 7.16044e-05 DU -12.7318 1747.52 DUDX -2.92889e+06 -203740 6.88866e+07 PRESSURE: 43 12303.4 -148.159 -916.221 -148.159 11996.7 -438.093 -916.221 -438.093 14254.7 GPRESSURE: 43 9117.99 -634.761 -769.728 -337.682 8897.24 -650.732 -1168.11 -776.928 12398.7 ENERGY: 43 8134.1111 12570.7275 6907.0991 156.1287 -77835.2780 10336.6052 0.0000 0.0000 0.0000 -39730.6065 0.0000 -39730.6065 -39730.6065 0.0000 12851.6003 10137.9614 369451.9076 12851.6003 10137.9614 LINE MINIMIZER BRACKET: DX 7.95604e-06 7.16044e-06 DU -12.7318 8.46276 DUDX -2.92889e+06 -203740 2.6406e+06 PRESSURE: 44 12350.4 -127.838 -963.196 -127.838 12019.2 -386.163 -963.196 -386.163 14192.8 GPRESSURE: 44 9108.39 -574.448 -824.432 -306.527 8843.41 -587.581 -1209.58 -669.619 12271.2 ENERGY: 44 8149.2027 12584.2636 6907.5686 156.3632 -77806.4724 10269.9517 0.0000 0.0000 0.0000 -39739.1225 0.0000 -39739.1225 -39739.1225 0.0000 12854.1515 10074.3234 369451.9076 12854.1515 10074.3234 LINE MINIMIZER BRACKET: DX 7.16044e-07 6.44439e-06 DU -0.0532675 8.51603 DUDX -203740 62619 2.6406e+06 LINE MINIMIZER REDUCING GRADIENT FROM 2.66624e+07 TO 26662.4 PRESSURE: 45 11886.2 -74.6871 -1007.76 -74.6871 11457.1 -332.554 -1007.76 -332.554 13541.1 GPRESSURE: 45 8944.54 -469.498 -892.004 -211.501 8547.31 -522.658 -1236.15 -533.601 11876.4 ENERGY: 45 7861.6784 12370.9929 6901.5109 153.0565 -78012.1140 9947.9206 0.0000 0.0000 0.0000 -40776.9549 0.0000 -40776.9549 -40776.9549 0.0000 12294.7979 9789.4049 369451.9076 12294.7979 9789.4049 PRESSURE: 46 11446.9 -38.1728 -1036.26 -38.1728 10934 -303.489 -1036.26 -303.489 12971.6 GPRESSURE: 46 8813.85 -403.521 -944.481 -146.645 8307.3 -489.146 -1244.22 -433.963 11594.1 ENERGY: 46 7601.3994 12173.1043 6895.7596 149.8675 -78217.6796 9700.2782 0.0000 0.0000 0.0000 -41697.2706 0.0000 -41697.2706 -41697.2706 0.0000 11784.1747 9571.7579 369451.9076 11784.1747 9571.7579 PRESSURE: 47 10639.1 2.54585 -1087.21 2.54585 9976.18 -307.137 -1087.21 -307.137 12059.6 GPRESSURE: 47 8635.2 -370.614 -1066 -77.069 7957.63 -503.946 -1240.42 -304.522 11351.2 ENERGY: 47 7163.2012 11823.1421 6885.1561 143.7835 -78629.0535 9405.7004 0.0000 0.0000 0.0000 -43208.0703 0.0000 -43208.0703 -43208.0703 0.0000 10891.6223 9314.6923 369451.9076 10891.6223 9314.6923 PRESSURE: 48 9527.97 30.7195 -1610.08 30.7195 8348.76 -589.617 -1610.08 -589.617 11555.9 GPRESSURE: 48 8681.49 -842.269 -2117.03 -71.7946 7699.88 -958.711 -1437.07 -33.2619 12971.3 ENERGY: 48 6620.7835 11303.9351 6867.5447 132.3850 -79452.3021 9870.7236 0.0000 0.0000 0.0000 -44656.9303 0.0000 -44656.9303 -44656.9303 0.0000 9810.8669 9784.2313 369451.9076 9810.8669 9784.2313 PRESSURE: 49 31347.1 -3205.07 -28542.7 -3205.07 7275.43 639.493 -28542.7 639.493 43553.9 GPRESSURE: 49 23447.7 -23919.5 -53980.4 -2125.31 14576 1262.29 -17724.4 18679 78314.2 ENERGY: 49 6910.5952 10965.0985 6847.1829 109.6736 -81102.0826 37500.3643 0.0000 0.0000 0.0000 -18769.1682 0.0000 -18769.1682 -18769.1682 0.0000 27392.1489 38779.2800 369451.9076 27392.1489 38779.2800 LINE MINIMIZER BRACKET: DX 0.000172613 0.000345225 DU -1448.86 25887.8 DUDX -1.49358e+07 223804 2.22876e+08 PRESSURE: 50 9582.18 28.3328 -1494.49 28.3328 8493.92 -540.416 -1494.49 -540.416 11475.8 GPRESSURE: 50 8639.41 -740.498 -1895.54 -67.179 7697.05 -877.156 -1383.05 -84.3489 12587 TIMING: 50 CPU: 0.861815, 0.0163266/step Wall: 0.861813, 0.0163266/step, 0.0179139 hours remaining, 3347.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 50 6654.7626 11345.1426 6869.0865 133.4977 -79369.8841 9726.2990 0.0000 0.0000 0.0000 -44641.0957 0.0000 -44641.0957 -44641.0957 0.0000 9850.6411 9641.1475 369451.9076 9850.6411 9641.1475 LINE MINIMIZER BRACKET: DX 1.72613e-05 0.000345225 DU -15.8346 25887.8 DUDX -2.00824e+06 223804 2.22876e+08 PRESSURE: 51 9532.45 30.4679 -1597.42 30.4679 8363.08 -584.444 -1597.42 -584.444 11545.9 GPRESSURE: 51 8676.7 -831.222 -2092.84 -71.297 7699.25 -950.091 -1431.07 -38.914 12929.4 ENERGY: 51 6623.9771 11307.9497 6867.6966 132.4961 -79444.0582 9854.8327 0.0000 0.0000 0.0000 -44657.1059 0.0000 -44657.1059 -44657.1059 0.0000 9813.8076 9768.4536 369451.9076 9813.8076 9768.4536 LINE MINIMIZER BRACKET: DX 1.55351e-05 1.72613e-06 DU -16.0102 0.175604 DUDX -2.00824e+06 -11446.7 223804 LINE MINIMIZER REDUCING GRADIENT FROM 1.34339e+08 TO 134339 PRESSURE: 52 7004.95 -325.6 -290.59 -325.6 6197.54 -581.012 -290.59 -581.012 7851.95 GPRESSURE: 52 7709.35 -975.783 -232.292 -229.856 7374.08 -634.994 -570.956 -1039.46 9544.58 ENERGY: 52 6532.0985 10884.7744 6850.0581 111.7841 -80397.7362 8357.8588 0.0000 0.0000 0.0000 -47661.1622 0.0000 -47661.1622 -47661.1622 0.0000 7018.1475 8209.3341 369451.9076 7018.1475 8209.3341 PRESSURE: 53 6794.55 -2036.27 11.3052 -2036.27 6282.79 -1497.52 11.3052 -1497.52 7028.33 GPRESSURE: 53 8539.97 -3779.03 56.2826 -1468.6 10820 -1743.02 37.0887 -3518.6 10678.9 ENERGY: 53 7184.5584 10807.4103 6839.0755 91.1143 -81349.4585 10420.3085 0.0000 0.0000 0.0000 -46006.9915 0.0000 -46006.9915 -46006.9915 0.0000 6701.8901 10012.9484 369451.9076 6701.8901 10012.9484 LINE MINIMIZER BRACKET: DX 0.000113986 0.000113986 DU -3004.06 1654.17 DUDX -1.34339e+08 -2.58673e+06 4.20231e+07 PRESSURE: 54 6890.4 -425.299 -175.422 -425.299 6102.01 -694.828 -175.422 -694.828 7723.16 GPRESSURE: 54 7703.78 -1197.28 -94.7371 -295.105 7549.65 -764.829 -488.736 -1276.64 9580.03 ENERGY: 54 6559.6267 10862.7232 6848.6543 109.6858 -80493.0038 8443.3080 0.0000 0.0000 0.0000 -47669.0059 0.0000 -47669.0059 -47669.0059 0.0000 6905.1907 8277.8235 369451.9076 6905.1907 8277.8235 LINE MINIMIZER BRACKET: DX 1.13986e-05 0.000102587 DU -7.84363 1662.01 DUDX -2.58673e+06 1.21309e+06 4.20231e+07 PRESSURE: 55 6923.74 -390.503 -213.613 -390.503 6128.88 -656.696 -213.613 -656.696 7763.81 GPRESSURE: 55 7703.33 -1120.09 -140.757 -272.201 7486.55 -721.007 -516.048 -1197.54 9567.87 ENERGY: 55 6550.0271 10869.3953 6849.0945 110.3554 -80462.6058 8412.5250 0.0000 0.0000 0.0000 -47671.2084 0.0000 -47671.2084 -47671.2084 0.0000 6938.8071 8252.5847 369451.9076 6938.8071 8252.5847 LINE MINIMIZER BRACKET: DX 7.76209e-06 3.63649e-06 DU -10.0462 2.20257 DUDX -2.58673e+06 -3688.6 1.21309e+06 LINE MINIMIZER REDUCING GRADIENT FROM 4.20875e+07 TO 42087.5 PRESSURE: 56 5893.16 34.0483 -635.523 34.0483 4880.51 -90.7592 -635.523 -90.7592 6473.92 GPRESSURE: 56 6948.74 -107.335 -622.978 110.525 5851.76 -141.747 -731.811 -9.71201 8297.32 ENERGY: 56 6484.2574 10762.5090 6845.2918 100.9033 -80674.0442 7185.6730 0.0000 0.0000 0.0000 -49295.4097 0.0000 -49295.4097 -49295.4097 0.0000 5749.1973 7032.6067 369451.9076 5749.1973 7032.6067 PRESSURE: 57 5241.52 124.4 -654.993 124.4 4148.32 -20.7145 -654.993 -20.7145 5847.51 GPRESSURE: 57 6451.38 43.2694 -618.227 238.779 5234.05 -103.412 -729.228 82.0821 7830.26 ENERGY: 57 6467.4566 10687.7446 6842.5543 91.9826 -80885.1415 6672.1177 0.0000 0.0000 0.0000 -50123.2857 0.0000 -50123.2857 -50123.2857 0.0000 5079.1142 6505.2294 369451.9076 5079.1142 6505.2294 PRESSURE: 58 4147.22 166.542 -718.216 166.542 3069.4 90.4939 -718.216 90.4939 4929.43 GPRESSURE: 58 5800.16 52.6214 -720.692 316.751 4692.88 86.6778 -788.434 363.906 7453.65 ENERGY: 58 6616.5761 10624.6678 6838.1213 76.7604 -81306.5867 6141.5334 0.0000 0.0000 0.0000 -51008.9278 0.0000 -51008.9278 -51008.9278 0.0000 4048.6808 5982.2282 369451.9076 4048.6808 5982.2282 PRESSURE: 59 4010.51 321.614 -238.141 321.614 7752.3 191.524 -238.141 191.524 5512 GPRESSURE: 59 8267.6 1292.13 -533.529 -349.766 13853.6 -322.611 763.693 1312.72 10869 ENERGY: 59 7922.9460 10842.3646 6829.4566 61.8626 -82146.6419 10446.0622 0.0000 0.0000 0.0000 -46043.9499 0.0000 -46043.9499 -46043.9499 0.0000 5758.2698 10996.7433 369451.9076 5758.2698 10996.7433 LDB: ============= START OF LOAD BALANCING ============== 2.71046 LDB: Largest compute 105 load 0.022865 is 11.1% of average load 0.205202 LDB: Average compute 0.005803 is 2.8% of average load 0.205202 LDB: TIME 2.71368 LOAD: AVG 0.205202 MAX 0.242132 PROXIES: TOTAL 779 MAXPE 7 MAXPATCH 8 None MEM: 3347.46 MB LDB: TIME 2.7158 LOAD: AVG 0.205202 MAX 0.242132 PROXIES: TOTAL 1196 MAXPE 18 MAXPATCH 15 RefineTorusLB MEM: 3347.46 MB LDB: TIME 2.74804 LOAD: AVG 0.205202 MAX 0.215196 PROXIES: TOTAL 1262 MAXPE 17 MAXPATCH 15 RefineTorusLB MEM: 3347.46 MB LDB: ============== END OF LOAD BALANCING =============== 2.75184 LDB: =============== DONE WITH MIGRATION ================ 2.75443 LINE MINIMIZER BRACKET: DX 0.000157829 0.000315657 DU -885.642 4964.98 DUDX -8.80491e+06 -1.83803e+06 6.80651e+07 Info: useSync: 1 useProxySync: 0 PRESSURE: 60 3961.66 169.019 -755.049 169.019 2920.22 144.121 -755.049 144.121 4840.38 GPRESSURE: 60 5739.37 25.2211 -790.063 314.085 4729.66 196.004 -838.871 544.558 7566.51 Info: Initial time: 128 CPUs 0.0127651 s/step 0.147744 days/ns 3353.46 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 60 6681.9619 10625.2274 6837.2260 74.2637 -81390.7553 6135.8056 0.0000 0.0000 0.0000 -51036.2709 0.0000 -51036.2709 -51036.2709 0.0000 3907.4213 6011.8454 369451.9076 3907.4213 6011.8454 LINE MINIMIZER BRACKET: DX 3.15657e-05 0.000284092 DU -27.3431 4992.32 DUDX -1.83803e+06 150094 6.80651e+07 PRESSURE: 61 3979.68 168.548 -750.983 168.548 2933.9 138.041 -750.983 138.041 4846.84 GPRESSURE: 61 5744.17 27.8927 -782.378 314.416 4723.15 183.719 -833.126 523.272 7550.41 ENERGY: 61 6674.8299 10624.9719 6837.3161 74.5040 -81382.3522 6134.3095 0.0000 0.0000 0.0000 -51036.4208 0.0000 -51036.4208 -51036.4208 0.0000 3920.1411 6005.9074 369451.9076 3920.1411 6005.9074 LINE MINIMIZER BRACKET: DX 2.84092e-05 3.15657e-06 DU -27.4931 0.149992 DUDX -1.83803e+06 -60123.8 150094 PRESSURE: 62 3974.65 168.675 -752.11 168.675 2930.05 139.723 -752.11 139.723 4844.98 GPRESSURE: 62 5742.81 27.1419 -784.509 314.326 4724.9 187.121 -834.715 529.142 7554.79 ENERGY: 62 6676.8083 10625.0388 6837.2909 74.4367 -81384.6967 6134.6788 0.0000 0.0000 0.0000 -51036.4434 0.0000 -51036.4434 -51036.4434 0.0000 3916.5586 6007.4994 369451.9076 3916.5586 6007.4994 LINE MINIMIZER BRACKET: DX 8.81565e-07 2.27501e-06 DU -0.0225175 0.172509 DUDX -60123.8 -1657.54 150094 LINE MINIMIZER REDUCING GRADIENT FROM 1.92115e+07 TO 19211.5 PRESSURE: 63 3671.07 202.124 -623.837 202.124 2795.03 62.7123 -623.837 62.7123 4421.53 GPRESSURE: 63 5085.82 251.603 -568.337 329.519 4016.4 -92.1665 -573.984 66.8175 6369.18 ENERGY: 63 6138.5377 10379.7531 6829.0577 69.2971 -81474.9555 5427.9986 0.0000 0.0000 0.0000 -52630.3114 0.0000 -52630.3114 -52630.3114 0.0000 3629.2065 5157.1348 369451.9076 3629.2065 5157.1348 PRESSURE: 64 3573.91 172.189 -570.183 172.189 2946.88 119.932 -570.183 119.932 4402.61 GPRESSURE: 64 4699.82 226.011 -487.61 169.462 3921.11 -27.0092 -449.765 98.3151 6025.16 ENERGY: 64 5760.4288 10198.4052 6822.1492 65.8718 -81564.3148 5178.4639 0.0000 0.0000 0.0000 -53538.9959 0.0000 -53538.9959 -53538.9959 0.0000 3641.1373 4882.0341 369451.9076 3641.1373 4882.0341 PRESSURE: 65 3617.96 110.602 -451.391 110.602 3842.22 271.165 -451.391 271.165 4643.95 GPRESSURE: 65 4391.75 104.072 -295.432 -557.017 4555.46 142.304 -174.758 218.456 5803.56 ENERGY: 65 5343.3914 10077.8709 6812.6452 64.5868 -81740.8309 5343.4192 0.0000 0.0000 0.0000 -54098.9174 0.0000 -54098.9174 -54098.9174 0.0000 4034.7090 4916.9242 369451.9076 4034.7090 4916.9242 PRESSURE: 66 37097.3 -10959.2 9579.7 -10959.2 20570.4 2049.71 9579.7 2049.71 14192.3 GPRESSURE: 66 87984.8 -24839.6 15545.9 -42077.8 28324.9 -2383.94 20200.1 -481.317 18016.3 ENERGY: 66 5537.6563 10290.4045 6804.9506 81.4172 -82085.8804 31733.6444 0.0000 0.0000 0.0000 -27637.8074 0.0000 -27637.8074 -27637.8074 0.0000 23953.3194 44775.3115 369451.9076 23953.3194 44775.3115 LINE MINIMIZER BRACKET: DX 0.000292262 0.000584525 DU -559.922 26461.1 DUDX -4.76858e+06 961339 2.55033e+08 PRESSURE: 67 3575.35 134.315 -473.899 134.315 3610.34 232.819 -473.899 232.819 4575.24 GPRESSURE: 67 4363.13 151.068 -339.604 -353.525 4341.22 109.707 -214.09 190.356 5808.18 ENERGY: 67 5395.0449 10077.3960 6814.6800 64.2898 -81711.5360 5236.3147 0.0000 0.0000 0.0000 -54123.8107 0.0000 -54123.8107 -54123.8107 0.0000 3920.3079 4837.5097 369451.9076 3920.3079 4837.5097 LINE MINIMIZER BRACKET: DX 0.000243436 4.88266e-05 DU -584.815 24.8933 DUDX -4.76858e+06 73491.6 961339 PRESSURE: 68 3561.69 142.025 -484.957 142.025 3510.58 216.933 -484.957 216.933 4546.66 GPRESSURE: 68 4368.36 167.791 -357.658 -272.948 4254.43 92.5008 -236.885 177.751 5814.77 ENERGY: 68 5422.5886 10077.7920 6814.9454 64.2164 -81696.9219 5197.9876 0.0000 0.0000 0.0000 -54119.3919 0.0000 -54119.3919 -54119.3919 0.0000 3872.9755 4812.5201 369451.9076 3872.9755 4812.5201 LINE MINIMIZER BRACKET: DX 2.43436e-05 4.88266e-05 DU -4.41876 24.8933 DUDX -440946 73491.6 961339 PRESSURE: 69 3573.1 135.551 -475.513 135.551 3595.35 230.422 -475.513 230.422 4570.92 GPRESSURE: 69 4363.18 153.711 -342.339 -341.306 4327.91 107.168 -217.205 188.492 5808.99 ENERGY: 69 5398.9380 10077.3479 6814.7056 64.2761 -81709.4325 5230.2194 0.0000 0.0000 0.0000 -54123.9454 0.0000 -54123.9454 -54123.9454 0.0000 3913.1221 4833.3577 369451.9076 3913.1221 4833.3577 LINE MINIMIZER BRACKET: DX 2.08358e-05 3.50783e-06 DU -4.55348 0.13472 DUDX -440946 1110.27 73491.6 LINE MINIMIZER REDUCING GRADIENT FROM 1.86751e+07 TO 18675.1 PRESSURE: 70 3288.74 177.746 -536.944 177.746 2643.77 109.356 -536.944 109.356 4329.1 GPRESSURE: 70 3525.11 171.333 -453.059 231.708 2458.54 -32.9984 -390.715 27.9493 4726.2 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 70 4738.9138 9900.9053 6802.9594 58.4439 -81856.7113 4073.3683 0.0000 0.0000 0.0000 -56282.1205 0.0000 -56282.1205 -56282.1205 0.0000 3420.5361 3569.9490 369451.9076 3420.5361 3569.9490 PRESSURE: 71 3171.1 118.304 -480.126 118.304 2482.03 55.1668 -480.126 55.1668 4569.28 GPRESSURE: 71 2965.25 149.908 -380.888 87.3161 1740.53 -116.77 -315.155 17.3677 4454.53 ENERGY: 71 4486.0872 9857.3498 6795.1655 55.3030 -82001.1106 3752.5853 0.0000 0.0000 0.0000 -57054.6198 0.0000 -57054.6198 -57054.6198 0.0000 3407.4686 3053.4382 369451.9076 3407.4686 3053.4382 PRESSURE: 72 4080.46 -439.615 -130.419 -439.615 3553.98 -719.62 -130.419 -719.62 7013.1 GPRESSURE: 72 3672.26 208.085 486.164 -1690 2039.43 -2196.6 -21.3372 -800.714 8009.32 ENERGY: 72 5335.3150 10211.5565 6787.6061 56.2856 -82282.6079 5719.1033 0.0000 0.0000 0.0000 -54172.7413 0.0000 -54172.7413 -54172.7413 0.0000 4882.5121 4573.6684 369451.9076 4882.5121 4573.6684 LINE MINIMIZER BRACKET: DX 0.000220755 0.000441511 DU -772.499 2881.88 DUDX -5.97356e+06 -946000 1.86153e+07 PRESSURE: 73 3165.72 95.5555 -450.117 95.5555 2465.74 27.0724 -450.117 27.0724 4674.54 GPRESSURE: 73 2890.61 143.764 -333.813 38.5162 1624.13 -162.564 -271.051 7.89004 4510.38 ENERGY: 73 4489.5656 9866.1303 6793.7644 54.9795 -82029.7482 3753.6643 0.0000 0.0000 0.0000 -57071.6440 0.0000 -57071.6440 -57071.6440 0.0000 3435.3332 3008.3752 369451.9076 3435.3332 3008.3752 LINE MINIMIZER BRACKET: DX 4.41511e-05 0.000397359 DU -17.0243 2898.9 DUDX -946000 190342 1.86153e+07 PRESSURE: 74 3165.85 99.7022 -455.641 99.7022 2468.01 32.3695 -455.641 32.3695 4655.53 GPRESSURE: 74 2901.66 144.875 -342.705 47.3405 1642.77 -153.744 -279.251 9.80575 4497.85 ENERGY: 74 4487.7246 9864.2781 6793.9890 55.0262 -82025.0313 3751.6881 0.0000 0.0000 0.0000 -57072.3252 0.0000 -57072.3252 -57072.3252 0.0000 3429.7953 3014.0937 369451.9076 3429.7953 3014.0937 LINE MINIMIZER BRACKET: DX 3.68553e-05 7.2958e-06 DU -17.7055 0.68118 DUDX -946000 -2830.39 190342 LINE MINIMIZER REDUCING GRADIENT FROM 1.16338e+07 TO 11633.8 PRESSURE: 75 2789.32 127.639 -627.815 127.639 2088.4 154.299 -627.815 154.299 3992.89 GPRESSURE: 75 2380.94 162.043 -620.257 56.3744 1187.73 23.0484 -639.844 46.8092 3500.19 ENERGY: 75 4033.7824 9593.1522 6783.3281 52.7071 -82354.4318 3276.8967 0.0000 0.0000 0.0000 -58614.5653 0.0000 -58614.5653 -58614.5653 0.0000 2956.8699 2356.2832 369451.9076 2956.8699 2356.2832 PRESSURE: 76 2579.72 121.476 -726.459 121.476 1762.66 149.935 -726.459 149.935 3804.14 GPRESSURE: 76 2305.85 199.044 -822.29 -30.2109 898.897 -18.0468 -904.496 -127.982 3357.23 ENERGY: 76 3935.8009 9447.6586 6780.5571 57.5629 -82681.6885 3280.5019 0.0000 0.0000 0.0000 -59179.6070 0.0000 -59179.6070 -59179.6070 0.0000 2715.5049 2187.3242 369451.9076 2715.5049 2187.3242 PRESSURE: 77 5475.86 493.402 -4586.88 493.402 1852.58 -1465.47 -4586.88 -1465.47 10222 GPRESSURE: 77 10391.6 5929.17 -11188.1 410.451 3262 -3428.77 -10040.1 -10363.1 19170.2 ENERGY: 77 4709.9611 9565.5927 6781.4346 81.2432 -83330.1263 8595.7305 0.0000 0.0000 0.0000 -53596.1641 0.0000 -53596.1641 -53596.1641 0.0000 5850.1395 10941.2637 369451.9076 5850.1395 10941.2637 LINE MINIMIZER BRACKET: DX 0.000236489 0.000472979 DU -565.042 5583.44 DUDX -4.22744e+06 -383318 4.61406e+07 PRESSURE: 78 2563.69 122.332 -768.19 122.332 1709.34 129.702 -768.19 129.702 3817.62 GPRESSURE: 78 2357.13 230.033 -910.823 -50.5029 880.476 -60.2877 -1005.55 -224.79 3435.78 ENERGY: 78 3956.8335 9434.3356 6780.6549 59.2373 -82746.8843 3341.0455 0.0000 0.0000 0.0000 -59174.7775 0.0000 -59174.7775 -59174.7775 0.0000 2696.8846 2224.4640 369451.9076 2696.8846 2224.4640 LINE MINIMIZER BRACKET: DX 0.000236489 4.72979e-05 DU -565.042 4.82956 DUDX -4.22744e+06 -383318 610943 PRESSURE: 79 2571.78 121.655 -741.374 121.655 1740.9 143.175 -741.374 143.175 3806.12 GPRESSURE: 79 2322.23 209.497 -853.808 -38.1772 889.33 -32.5381 -941.023 -162.023 3381.29 ENERGY: 79 3942.5382 9441.7503 6780.5742 58.1996 -82707.4413 3301.0931 0.0000 0.0000 0.0000 -59183.2859 0.0000 -59183.2859 -59183.2859 0.0000 2706.2667 2197.6173 369451.9076 2706.2667 2197.6173 LDB: ============= START OF LOAD BALANCING ============== 2.9981 LDB: Largest compute 1354 load 0.023307 is 11.4% of average load 0.204999 LDB: Average compute 0.005793 is 2.8% of average load 0.204999 LDB: TIME 3.00123 LOAD: AVG 0.204999 MAX 0.227035 PROXIES: TOTAL 779 MAXPE 7 MAXPATCH 8 None MEM: 3359.46 MB LDB: TIME 3.00277 LOAD: AVG 0.204999 MAX 0.227035 PROXIES: TOTAL 1262 MAXPE 17 MAXPATCH 15 RefineTorusLB MEM: 3359.46 MB LDB: TIME 3.01389 LOAD: AVG 0.204999 MAX 0.214994 PROXIES: TOTAL 1254 MAXPE 17 MAXPATCH 15 RefineTorusLB MEM: 3359.46 MB LDB: ============== END OF LOAD BALANCING =============== 3.01665 LDB: =============== DONE WITH MIGRATION ================ 3.02048 LINE MINIMIZER BRACKET: DX 1.86744e-05 2.86235e-05 DU -3.67887 8.50843 DUDX -383318 -7523.37 610943 LINE MINIMIZER REDUCING GRADIENT FROM 1.11697e+07 TO 11169.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 80 1959.82 63.5312 -700.802 63.5312 1040.47 159.263 -700.802 159.263 2899.34 GPRESSURE: 80 1855.76 167.873 -735.372 -61.2812 508.787 6.11089 -734.79 53.9499 2501.79 Info: Benchmark time: 128 CPUs 0.0121085 s/step 0.140145 days/ns 3359.46 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 80 3712.8353 9217.9113 6770.8987 59.8431 -83169.3727 2949.7055 0.0000 0.0000 0.0000 -60458.1787 0.0000 -60458.1787 -60458.1787 0.0000 1966.5448 1622.1105 369451.9076 1966.5448 1622.1105 PRESSURE: 81 1368.56 27.9746 -716.027 27.9746 315.675 150.917 -716.027 150.917 2192.32 GPRESSURE: 81 1547.26 204.07 -714.058 -37.6502 206.526 9.4826 -672.615 136.237 2037.73 ENERGY: 81 3681.2410 9132.6772 6763.9019 62.8282 -83629.2913 2827.5084 0.0000 0.0000 0.0000 -61161.1346 0.0000 -61161.1346 -61161.1346 0.0000 1292.1828 1263.8388 369451.9076 1292.1828 1263.8388 PRESSURE: 82 312.173 -11.1256 -743.534 -11.1256 -1143.93 148.101 -743.534 148.101 1124.15 GPRESSURE: 82 1403.19 421.183 -622.146 18.136 -26.8324 20.3774 -477.798 308.5 1868.59 ENERGY: 82 4251.3837 9386.9431 6758.7994 72.5311 -84542.6925 3218.8143 0.0000 0.0000 0.0000 -60854.2210 0.0000 -60854.2210 -60854.2210 0.0000 97.4650 1081.6494 369451.9076 97.4650 1081.6494 LINE MINIMIZER BRACKET: DX 0.000197002 0.000394004 DU -702.956 306.914 DUDX -4.91117e+06 -2.22627e+06 4.19751e+06 PRESSURE: 83 945.174 7.07558 -730.322 7.07558 -235.39 147.887 -730.322 147.887 1728.86 GPRESSURE: 83 1406.27 256.762 -697.206 -17.6029 35.396 16.0849 -627.775 191.494 1839.75 ENERGY: 83 3790.0506 9161.1415 6760.7194 65.8538 -83968.5724 2856.2196 0.0000 0.0000 0.0000 -61334.5874 0.0000 -61334.5874 -61334.5874 0.0000 812.8824 1093.8034 369451.9076 812.8824 1093.8034 LINE MINIMIZER BRACKET: DX 0.000145939 0.000248065 DU -173.453 480.366 DUDX -2.22627e+06 -116897 4.19751e+06 PRESSURE: 84 875.66 3.98045 -732.655 3.98045 -329.191 147.658 -732.655 147.658 1656.15 GPRESSURE: 84 1391.05 268.334 -693.109 -14.3388 13.2186 17.2716 -618.423 201.368 1819.52 ENERGY: 84 3820.1594 9173.7407 6760.3438 66.4352 -84026.1346 2872.6774 0.0000 0.0000 0.0000 -61332.7782 0.0000 -61332.7782 -61332.7782 0.0000 734.2056 1074.5949 369451.9076 734.2056 1074.5949 LINE MINIMIZER BRACKET: DX 0.000145939 2.48065e-05 DU -173.453 1.80918 DUDX -2.22627e+06 -116897 264817 PRESSURE: 85 923.692 6.10632 -731.06 6.10632 -264.299 147.797 -731.06 147.797 1706.26 GPRESSURE: 85 1401.3 260.233 -696.009 -16.5932 28.2958 16.4439 -624.987 194.497 1833.07 ENERGY: 85 3798.9548 9164.7814 6760.5989 66.0308 -83986.2931 2860.8958 0.0000 0.0000 0.0000 -61335.0315 0.0000 -61335.0315 -61335.0315 0.0000 788.5517 1087.5561 369451.9076 788.5517 1087.5561 LINE MINIMIZER BRACKET: DX 7.63796e-06 1.71685e-05 DU -0.444103 2.25328 DUDX -116897 -242.64 264817 LINE MINIMIZER REDUCING GRADIENT FROM 1.03592e+07 TO 10359.2 PRESSURE: 86 -128.588 15.6588 -709.082 15.6588 -1136.07 88.0292 -709.082 88.0292 756.364 GPRESSURE: 86 451.846 135.701 -697.825 71.7769 -448.637 9.45575 -686.558 160.95 1062.46 ENERGY: 86 3796.1994 9119.2164 6754.7634 64.7935 -84423.0333 2287.2908 0.0000 0.0000 0.0000 -62400.7698 0.0000 -62400.7698 -62400.7698 0.0000 -169.4296 355.2240 369451.9076 -169.4296 355.2240 PRESSURE: 87 -878.841 -33.4193 -735.882 -33.4193 -1936.03 27.062 -735.882 27.062 8.4716 GPRESSURE: 87 2.87533 54.2855 -707.79 34.7558 -786.599 -2.54034 -737.872 146.252 633 ENERGY: 87 3968.3807 9186.3663 6751.8078 64.6603 -84858.4027 2092.8322 0.0000 0.0000 0.0000 -62794.3553 0.0000 -62794.3553 -62794.3553 0.0000 -935.4651 -50.2415 369451.9076 -935.4651 -50.2415 PRESSURE: 88 -1961.18 46.9537 -1083.24 46.9537 -3384.96 -302.567 -1083.24 -302.567 -858.963 GPRESSURE: 88 -42.4929 -363.533 -790.107 224.617 -1189.45 15.1772 -1256.94 306.568 315.556 ENERGY: 88 4897.6492 9625.8699 6752.4551 67.4453 -85725.1402 2614.9184 0.0000 0.0000 0.0000 -61766.8024 0.0000 -61766.8024 -61766.8024 0.0000 -2068.3680 -305.4615 369451.9076 -2068.3680 -305.4615 LINE MINIMIZER BRACKET: DX 0.000180154 0.000360307 DU -393.586 1027.55 DUDX -3.7165e+06 -735151 8.0378e+06 PRESSURE: 89 -1022.38 -42.2066 -745.963 -42.2066 -2098.33 11.8164 -745.963 11.8164 -129.029 GPRESSURE: 89 -66.3408 34.7867 -713.405 26.3984 -842.802 -5.98604 -750.478 145.7 568.685 ENERGY: 89 4026.5108 9213.3143 6751.5101 64.7631 -84947.4792 2080.8108 0.0000 0.0000 0.0000 -62810.5701 0.0000 -62810.5701 -62810.5701 0.0000 -1083.2436 -113.4859 369451.9076 -1083.2436 -113.4859 LINE MINIMIZER BRACKET: DX 3.6922e-05 0.000323385 DU -16.2148 1043.77 DUDX -735151 -140906 8.0378e+06 PRESSURE: 90 -1145.46 -48.9414 -756.787 -48.9414 -2240.05 -2.85073 -756.787 -2.85073 -244.529 GPRESSURE: 90 -120.777 15.9493 -719.62 19.9958 -888.719 -9.25293 -763.656 146.377 518.238 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 90 4084.0591 9240.4638 6751.3264 64.8884 -85025.4691 2078.2244 0.0000 0.0000 0.0000 -62806.5070 0.0000 -62806.5070 -62806.5070 0.0000 -1210.0124 -163.7524 369451.9076 -1210.0124 -163.7524 LINE MINIMIZER BRACKET: DX 3.6922e-05 3.23385e-05 DU -16.2148 4.06318 DUDX -735151 -140906 396395 PRESSURE: 91 -1055.18 -44.0922 -748.621 -44.0922 -2135.83 8.06605 -748.621 8.06605 -160.03 GPRESSURE: 91 -81.3355 29.9789 -714.923 24.5942 -855.235 -6.83504 -753.728 145.756 554.818 ENERGY: 91 4041.1149 9220.1705 6751.4547 64.7930 -84968.1022 2079.3840 0.0000 0.0000 0.0000 -62811.1852 0.0000 -62811.1852 -62811.1852 0.0000 -1117.0154 -127.2508 369451.9076 -1117.0154 -127.2508 LINE MINIMIZER BRACKET: DX 8.5475e-06 2.3791e-05 DU -0.615029 4.6782 DUDX -140906 -769.812 396395 LINE MINIMIZER REDUCING GRADIENT FROM 5.63777e+06 TO 5637.77 PRESSURE: 92 -1147.1 -61.0932 -727.457 -61.0932 -2241.69 -18.5964 -727.457 -18.5964 -307.53 GPRESSURE: 92 -222.634 -51.1225 -639.885 -15.088 -1122.94 39.9518 -745.84 174.595 316.18 ENERGY: 92 3828.9779 9067.2801 6746.2620 61.3423 -85167.9841 1890.1244 0.0000 0.0000 0.0000 -63573.9974 0.0000 -63573.9974 -63573.9974 0.0000 -1232.1072 -343.1319 369451.9076 -1232.1072 -343.1319 PRESSURE: 93 -1206.62 -45.5182 -745.533 -45.5182 -2305.19 -68.6008 -745.533 -68.6008 -421.965 GPRESSURE: 93 -233.726 -127.407 -577.227 20.4004 -1284.4 84.9371 -799.07 207.654 128.685 ENERGY: 93 3754.7334 8982.3325 6742.6760 58.6073 -85367.1830 1831.4378 0.0000 0.0000 0.0000 -63997.3960 0.0000 -63997.3960 -63997.3960 0.0000 -1311.2570 -463.1476 369451.9076 -1311.2570 -463.1476 PRESSURE: 94 -1129.71 165.135 -897.116 165.135 -2260.73 -234.697 -897.116 -234.697 -642.461 GPRESSURE: 94 320.457 -339.162 -336.541 482.041 -1482.33 369.431 -1084.36 305.534 -203.515 ENERGY: 94 4011.4823 9011.8725 6739.7721 55.2457 -85763.8356 2129.1250 0.0000 0.0000 0.0000 -63816.3381 0.0000 -63816.3381 -63816.3381 0.0000 -1344.2975 -455.1285 369451.9076 -1344.2975 -455.1285 LINE MINIMIZER BRACKET: DX 0.00021016 0.00042032 DU -423.399 181.058 DUDX -2.81222e+06 -1.21559e+06 2.08641e+06 PRESSURE: 95 -1216.69 -1.79809 -787.668 -1.79809 -2323.93 -123.049 -787.668 -123.049 -496.194 GPRESSURE: 95 -133.137 -192.698 -518.746 116.816 -1371.72 143.106 -885.287 239.876 2.27838 ENERGY: 95 3787.1382 8962.5999 6740.9857 57.0415 -85513.8721 1873.2976 0.0000 0.0000 0.0000 -64092.8093 0.0000 -64092.8093 -64092.8093 0.0000 -1345.6045 -500.8590 369451.9076 -1345.6045 -500.8590 LINE MINIMIZER BRACKET: DX 0.000155172 0.000265148 DU -95.4134 276.471 DUDX -1.21559e+06 -8645.58 2.08641e+06 PRESSURE: 96 -1214.44 9.32586 -797.15 9.32586 -2323.76 -133.734 -797.15 -133.734 -508.918 GPRESSURE: 96 -104.671 -205.227 -506.111 141.159 -1384.92 157.155 -903.654 246.103 -19.1101 ENERGY: 96 3800.0210 8962.8405 6740.7731 56.8121 -85538.9068 1888.2020 0.0000 0.0000 0.0000 -64090.2581 0.0000 -64090.2581 -64090.2581 0.0000 -1349.0425 -502.8988 369451.9076 -1349.0425 -502.8988 LINE MINIMIZER BRACKET: DX 0.000155172 2.65148e-05 DU -95.4134 2.55125 DUDX -1.21559e+06 -8645.58 201010 PRESSURE: 97 -1216.5 -0.745866 -788.59 -0.745866 -2323.96 -124.104 -788.59 -124.104 -497.453 GPRESSURE: 97 -130.43 -193.939 -517.526 119.13 -1373.05 144.444 -887.084 240.488 0.144849 ENERGY: 97 3788.3303 8962.5767 6740.9634 57.0180 -85516.3661 1874.6833 0.0000 0.0000 0.0000 -64092.7943 0.0000 -64092.7943 -64092.7943 0.0000 -1345.9719 -501.1125 369451.9076 -1345.9719 -501.1125 LINE MINIMIZER BRACKET: DX 0.000155172 2.65148e-06 DU -95.4134 0.0150564 DUDX -1.21559e+06 -8645.58 12283.8 PRESSURE: 98 -1216.63 -1.48085 -787.948 -1.48085 -2323.94 -123.369 -787.948 -123.369 -496.572 GPRESSURE: 98 -132.321 -193.071 -518.381 117.513 -1372.12 143.506 -885.83 240.059 1.6359 ENERGY: 98 3787.4957 8962.5918 6740.9789 57.0344 -85514.6233 1873.7134 0.0000 0.0000 0.0000 -64092.8091 0.0000 -64092.8091 -64092.8091 0.0000 -1345.7147 -500.9356 369451.9076 -1345.7147 -500.9356 LINE MINIMIZER BRACKET: DX 0.000155172 8.00177e-07 DU -95.4134 0.000208312 DUDX -1.21559e+06 -8645.58 -2330.47 PRESSURE: 99 -1216.69 -1.79809 -787.668 -1.79809 -2323.93 -123.049 -787.668 -123.049 -496.194 GPRESSURE: 99 -133.137 -192.698 -518.746 116.816 -1371.72 143.106 -885.287 239.876 2.27839 ENERGY: 99 3787.1382 8962.5999 6740.9857 57.0415 -85513.8721 1873.2976 0.0000 0.0000 0.0000 -64092.8093 0.0000 -64092.8093 -64092.8093 0.0000 -1345.6045 -500.8590 369451.9076 -1345.6045 -500.8590 LINE MINIMIZER REDUCING GRADIENT FROM 1.00264e+07 TO 10026.4 PRESSURE: 100 -1148.29 -76.2895 -615.932 -76.2895 -2258.43 7.68053 -615.932 7.68053 -582.896 GPRESSURE: 100 -348.345 -33.6374 -650.837 -100.901 -1301.1 77.0861 -564.628 163.573 37.29 Info: Benchmark time: 128 CPUs 0.0117528 s/step 0.136028 days/ns 3377.46 MB memory TIMING: 100 CPU: 1.53273, 0.0134183/step Wall: 1.53273, 0.0134184/step, 0.0145366 hours remaining, 3377.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 100 3690.7436 8798.1838 6735.8126 53.4020 -85673.8151 1701.8299 0.0000 0.0000 0.0000 -64693.8433 0.0000 -64693.8433 -64693.8433 0.0000 -1329.8702 -537.3849 369451.9076 -1329.8702 -537.3849 PRESSURE: 101 -495.131 35.6449 -525.388 35.6449 -2127.48 50.9031 -525.388 50.9031 -560.552 GPRESSURE: 101 209.624 431.719 -987.022 -14.9172 -1187.19 32.9401 -476.259 216.538 13.7997 ENERGY: 101 3767.7736 8737.7832 6732.3659 50.9262 -85832.2211 1985.8684 0.0000 0.0000 0.0000 -64557.5037 0.0000 -64557.5037 -64557.5037 0.0000 -1061.0525 -321.2569 369451.9076 -1061.0525 -321.2569 LINE MINIMIZER BRACKET: DX 0.000154046 0.000154046 DU -601.034 136.34 DUDX -1.00264e+07 -1.43634e+06 4.03315e+06 PRESSURE: 102 -1034.24 -55.862 -599.63 -55.862 -2217.18 18.4374 -599.63 18.4374 -575.841 GPRESSURE: 102 -268.215 32.446 -698.972 -89.2292 -1283.05 71.9635 -546.266 168.166 30.8337 ENERGY: 102 3695.1753 8768.7622 6734.5747 52.5107 -85722.9303 1738.1871 0.0000 0.0000 0.0000 -64733.7204 0.0000 -64733.7204 -64733.7204 0.0000 -1275.7555 -506.8121 369451.9076 -1275.7555 -506.8121 LINE MINIMIZER BRACKET: DX 4.76571e-05 0.000106389 DU -39.8771 176.217 DUDX -1.43634e+06 -207414 4.03315e+06 PRESSURE: 103 -1001.78 -49.9461 -595.386 -49.9461 -2208.1 20.9815 -595.386 20.9815 -574.438 GPRESSURE: 103 -242.689 53.0274 -713.991 -85.1384 -1277.48 70.1621 -541.89 169.97 29.5727 ENERGY: 103 3698.4944 8763.5288 6734.3192 52.3270 -85733.9231 1750.9146 0.0000 0.0000 0.0000 -64734.3391 0.0000 -64734.3391 -64734.3391 0.0000 -1261.4372 -496.8656 369451.9076 -1261.4372 -496.8656 LINE MINIMIZER BRACKET: DX 1.06389e-05 9.575e-05 DU -0.618726 176.835 DUDX -207414 100039 4.03315e+06 PRESSURE: 104 -1012.41 -51.878 -596.755 -51.878 -2210.95 20.1677 -596.755 20.1677 -574.865 GPRESSURE: 104 -251.147 46.2299 -709.022 -86.4956 -1279.3 70.7669 -543.288 169.362 29.9766 ENERGY: 104 3697.3520 8765.1314 6734.3992 52.3844 -85730.4496 1746.6829 0.0000 0.0000 0.0000 -64734.4997 0.0000 -64734.4997 -64734.4997 0.0000 -1266.0749 -500.1570 369451.9076 -1266.0749 -500.1570 LINE MINIMIZER BRACKET: DX 7.27501e-06 3.36387e-06 DU -0.779341 0.160615 DUDX -207414 1088.44 100039 LINE MINIMIZER REDUCING GRADIENT FROM 5.5467e+06 TO 5546.7 PRESSURE: 105 -966.207 -61.0004 -559.654 -61.0004 -2064.02 29.1822 -559.654 29.1822 -484.86 GPRESSURE: 105 -332.543 -0.748244 -607.616 -105.477 -1314.17 77.2571 -505.575 160.092 -11.1982 ENERGY: 105 3587.5345 8651.2997 6730.6941 50.4935 -85761.7706 1634.8183 0.0000 0.0000 0.0000 -65106.9305 0.0000 -65106.9305 -65106.9305 0.0000 -1171.6960 -552.6366 369451.9076 -1171.6960 -552.6366 PRESSURE: 106 -885.457 -65.9171 -528.26 -65.9171 -1919.64 39.1849 -528.26 39.1849 -398.482 GPRESSURE: 106 -374.067 -20.5598 -525.293 -121.507 -1332.12 76.627 -473.653 149.587 -46.249 ENERGY: 106 3512.0875 8552.8732 6727.3396 48.8888 -85793.0811 1556.2109 0.0000 0.0000 0.0000 -65395.6811 0.0000 -65395.6811 -65395.6811 0.0000 -1067.8613 -584.1451 369451.9076 -1067.8613 -584.1451 PRESSURE: 107 -656.583 -83.2361 -476.53 -83.2361 -1643.87 62.4651 -476.53 62.4651 -239.787 GPRESSURE: 107 -354.541 -16.6877 -365.439 -163.06 -1336.52 56.66 -422.262 126.039 -105.421 ENERGY: 107 3466.4399 8401.8590 6721.9229 46.6509 -85855.2012 1478.6138 0.0000 0.0000 0.0000 -65739.7147 0.0000 -65739.7147 -65739.7147 0.0000 -846.7476 -598.8263 369451.9076 -846.7476 -598.8263 PRESSURE: 108 230.075 -241.955 -416.066 -241.955 -1149.04 116.391 -416.066 116.391 4.33015 GPRESSURE: 108 406.784 238.706 365.362 -389.114 -1287.26 -112.65 -374.714 62.7166 -212.12 ENERGY: 108 3804.3907 8284.6657 6717.2714 47.6605 -85977.9971 1704.6398 0.0000 0.0000 0.0000 -65419.3690 0.0000 -65419.3690 -65419.3690 0.0000 -304.8798 -364.1997 369451.9076 -304.8798 -364.1997 LINE MINIMIZER BRACKET: DX 0.000193415 0.00038683 DU -344.034 320.346 DUDX -2.57493e+06 -981050 2.94697e+06 PRESSURE: 109 -494.186 -104.755 -454.128 -104.755 -1502.5 76.6345 -454.128 76.6345 -163.137 GPRESSURE: 109 -276.047 6.04478 -253.964 -199.323 -1327.79 32.6184 -401.375 111.348 -134.604 ENERGY: 109 3501.2633 8345.5245 6719.8006 46.0754 -85888.6646 1480.3402 0.0000 0.0000 0.0000 -65795.6606 0.0000 -65795.6606 -65795.6606 0.0000 -719.9426 -579.4809 369451.9076 -719.9426 -579.4809 LINE MINIMIZER BRACKET: DX 0.000104882 0.000281949 DU -55.9459 376.292 DUDX -981050 -75691.5 2.94697e+06 PRESSURE: 110 -444.157 -112.759 -448.845 -112.759 -1465.45 80.5833 -448.845 80.5833 -143.729 GPRESSURE: 110 -243.821 15.5047 -217.658 -211.609 -1324.55 24.0223 -396.721 107.1 -142.301 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 110 3517.8276 8333.4626 6719.3332 46.0108 -85897.6049 1486.7986 0.0000 0.0000 0.0000 -65794.1721 0.0000 -65794.1721 -65794.1721 0.0000 -684.4436 -570.2249 369451.9076 -684.4436 -570.2249 LINE MINIMIZER BRACKET: DX 0.000104882 2.81949e-05 DU -55.9459 1.48851 DUDX -981050 -75691.5 180136 PRESSURE: 111 -479.765 -107.002 -452.523 -107.002 -1491.57 77.8065 -452.523 77.8065 -157.375 GPRESSURE: 111 -267.102 8.65774 -243.6 -202.813 -1326.9 30.2053 -399.945 110.125 -136.885 ENERGY: 111 3505.8248 8341.8354 6719.6583 46.0522 -85891.3081 1481.9583 0.0000 0.0000 0.0000 -65795.9792 0.0000 -65795.9792 -65795.9792 0.0000 -709.5711 -576.9610 369451.9076 -709.5711 -576.9610 LINE MINIMIZER BRACKET: DX 8.30489e-06 1.989e-05 DU -0.318567 1.80708 DUDX -75691.5 -1010.69 180136 LINE MINIMIZER REDUCING GRADIENT FROM 5.70088e+06 TO 5700.88 PRESSURE: 112 -416.194 -74.9395 -408.699 -74.9395 -1330.37 96.8295 -408.699 96.8295 -79.9633 GPRESSURE: 112 -452.081 -21.393 -293.413 -185.15 -1317.58 109.982 -363.595 136.108 -196.001 ENERGY: 112 3452.6086 8167.9032 6714.3378 45.3097 -85978.1047 1342.7596 0.0000 0.0000 0.0000 -66255.1858 0.0000 -66255.1858 -66255.1858 0.0000 -608.8432 -655.2220 369451.9076 -608.8432 -655.2220 PRESSURE: 113 -312.766 -75.846 -408.845 -75.846 -1166.51 134.627 -408.845 134.627 -14.6414 GPRESSURE: 113 -498.189 -80.8423 -416.888 -231.468 -1278.12 216.118 -399.203 189.797 -215.39 ENERGY: 113 3483.5897 8050.5417 6710.5899 45.7708 -86064.6580 1286.8331 0.0000 0.0000 0.0000 -66487.3328 0.0000 -66487.3328 -66487.3328 0.0000 -497.9714 -663.9001 369451.9076 -497.9714 -663.9001 PRESSURE: 114 391.098 -424.333 -716.97 -424.333 -648.504 399.49 -716.97 399.49 185.777 GPRESSURE: 114 772.614 -590.418 -1660.61 -1154.23 -864.997 1083.07 -1149.75 543.312 289.954 ENERGY: 114 3801.2853 7986.7124 6707.8632 50.4304 -86235.9970 1717.3128 0.0000 0.0000 0.0000 -65972.3929 0.0000 -65972.3929 -65972.3929 0.0000 -23.8763 65.8570 369451.9076 -23.8763 65.8570 LINE MINIMIZER BRACKET: DX 0.000160511 0.000321021 DU -232.147 514.94 DUDX -2.17182e+06 -678128 5.08288e+06 PRESSURE: 115 -267.875 -86.8159 -419.926 -86.8159 -1114.61 151.772 -419.926 151.772 4.20436 GPRESSURE: 115 -470.312 -109.275 -480.719 -267.53 -1256.13 263.43 -430.307 214.093 -205.856 ENERGY: 115 3509.1017 8026.6508 6709.7733 46.1448 -86090.2241 1290.9335 0.0000 0.0000 0.0000 -66507.6200 0.0000 -66507.6200 -66507.6200 0.0000 -459.4261 -644.0986 369451.9076 -459.4261 -644.0986 LINE MINIMIZER BRACKET: DX 4.76938e-05 0.000273327 DU -20.2872 535.227 DUDX -678128 -165710 5.08288e+06 PRESSURE: 116 -237.531 -96.375 -429.344 -96.375 -1083.32 163.435 -429.344 163.435 15.3499 GPRESSURE: 116 -441.603 -129.149 -526.397 -295.546 -1240.24 296.374 -454.376 230.496 -195.332 ENERGY: 116 3527.1079 8015.2358 6709.3658 46.4086 -86104.8510 1298.9142 0.0000 0.0000 0.0000 -66507.8186 0.0000 -66507.8186 -66507.8186 0.0000 -435.1668 -625.7256 369451.9076 -435.1668 -625.7256 LINE MINIMIZER BRACKET: DX 2.73327e-05 0.000245995 DU -0.198616 535.426 DUDX -165710 152888 5.08288e+06 PRESSURE: 117 -252.504 -91.4632 -424.525 -91.4632 -1098.45 157.688 -424.525 157.688 9.98954 GPRESSURE: 117 -456.623 -119.275 -503.628 -281.393 -1248.19 280.04 -442.231 222.425 -200.873 ENERGY: 117 3518.2051 8020.4773 6709.5548 46.2782 -86097.8797 1294.5452 0.0000 0.0000 0.0000 -66508.8192 0.0000 -66508.8192 -66508.8192 0.0000 -446.9882 -635.2275 369451.9076 -446.9882 -635.2275 LINE MINIMIZER BRACKET: DX 1.42864e-05 1.30463e-05 DU -1.19917 1.00055 DUDX -165710 -1815.41 152888 LINE MINIMIZER REDUCING GRADIENT FROM 5.17201e+06 TO 5172.01 PRESSURE: 118 -304.805 -39.9401 -404.666 -39.9401 -1170.58 145.391 -404.666 145.391 -119.248 GPRESSURE: 118 -665.529 -42.9658 -318.832 -159.22 -1339.09 166.222 -386.74 199.677 -365.138 ENERGY: 118 3471.9379 7902.7287 6704.2805 46.9816 -86244.1925 1190.8826 0.0000 0.0000 0.0000 -66927.3812 0.0000 -66927.3812 -66927.3812 0.0000 -531.5429 -789.9186 369451.9076 -531.5429 -789.9186 PRESSURE: 119 -278.936 -42.6461 -399.832 -42.6461 -1212.42 142.057 -399.832 142.057 -238.835 GPRESSURE: 119 -706.717 -41.0729 -166.41 -121.185 -1316.21 100.758 -381.208 162.978 -431.659 ENERGY: 119 3487.6736 7838.4226 6700.6526 48.4708 -86390.2223 1201.9602 0.0000 0.0000 0.0000 -67113.0424 0.0000 -67113.0424 -67113.0424 0.0000 -576.7305 -818.1954 369451.9076 -576.7305 -818.1954 PRESSURE: 120 209.186 -260.548 -279.998 -260.548 -1115.49 51.9781 -279.998 51.9781 -402.984 GPRESSURE: 120 -233.751 -560.405 585.97 -199.478 -512.883 -166.161 -339.908 -327.881 -229.083 Info: Benchmark time: 128 CPUs 0.0115708 s/step 0.133921 days/ns 3377.46 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 120 3713.2571 7862.1548 6698.4383 53.8018 -86681.3287 1717.7576 0.0000 0.0000 0.0000 -66635.9192 0.0000 -66635.9192 -66635.9192 0.0000 -436.4288 -325.2390 369451.9076 -436.4288 -325.2390 LINE MINIMIZER BRACKET: DX 0.000154496 0.000308992 DU -185.661 477.123 DUDX -1.94713e+06 -436299 4.17717e+06 PRESSURE: 121 -260.926 -49.9067 -397.47 -49.9067 -1217.43 140.037 -397.47 140.037 -264.098 GPRESSURE: 121 -696.692 -52.4379 -125.32 -118.681 -1291.15 85.9754 -381.204 146.714 -435.231 ENERGY: 121 3499.5928 7831.1647 6700.2021 48.9050 -86422.4311 1220.6913 0.0000 0.0000 0.0000 -67121.8751 0.0000 -67121.8751 -67121.8751 0.0000 -580.8197 -807.6897 369451.9076 -580.8197 -807.6897 LINE MINIMIZER BRACKET: DX 3.40364e-05 0.000274956 DU -8.83265 485.956 DUDX -436299 -76138.2 4.17717e+06 PRESSURE: 122 -242.083 -57.7814 -394.702 -57.7814 -1219.87 137.714 -394.702 137.714 -283.93 GPRESSURE: 122 -683.397 -66.1377 -88.5545 -117.335 -1263.44 73.5559 -381.087 130.015 -434.838 ENERGY: 122 3511.4890 7827.0368 6699.9326 49.2837 -86448.3699 1240.8095 0.0000 0.0000 0.0000 -67119.8182 0.0000 -67119.8182 -67119.8182 0.0000 -581.9615 -793.8915 369451.9076 -581.9615 -793.8915 LINE MINIMIZER BRACKET: DX 3.40364e-05 2.74956e-05 DU -8.83265 2.05691 DUDX -436299 -76138.2 226845 PRESSURE: 123 -256.553 -51.7324 -396.876 -51.7324 -1218.21 139.509 -396.876 139.509 -269.132 GPRESSURE: 123 -693.787 -55.4994 -116.405 -118.319 -1284.85 82.8779 -381.2 142.833 -435.384 ENERGY: 123 3502.4012 7829.9785 6700.1280 48.9982 -86428.9763 1225.3288 0.0000 0.0000 0.0000 -67122.1416 0.0000 -67122.1416 -67122.1416 0.0000 -581.2981 -804.6737 369451.9076 -581.2981 -804.6737 LINE MINIMIZER BRACKET: DX 6.93445e-06 2.05612e-05 DU -0.266475 2.32338 DUDX -76138.2 -833.014 226845 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 5.60761e+06 TO 5607.61 PRESSURE: 124 -722.592 -70.7085 -697.578 -70.7085 -1535.27 216.122 -697.578 216.122 -534.092 GPRESSURE: 124 -543.375 -214.663 -1025.47 -383.774 -1677.19 404.83 -885.955 359.489 -348.322 ENERGY: 124 3072.9365 7516.6319 6689.9597 46.4499 -86649.9025 1126.0873 0.0000 0.0000 0.0000 -68197.8372 0.0000 -68197.8372 -68197.8372 0.0000 -930.6523 -856.2943 369451.9076 -930.6523 -856.2943 PRESSURE: 125 683.779 -445.145 -2704.38 -445.145 -577.727 1058.95 -2704.38 1058.95 1156.75 GPRESSURE: 125 4445.38 -1355.39 -5132.38 -3453.02 -1126.18 2821.32 -6693.68 1646.38 4100.63 ENERGY: 125 3168.0811 7438.0594 6682.2211 45.9706 -86871.0830 3462.8433 0.0000 0.0000 0.0000 -66073.9076 0.0000 -66073.9076 -66073.9076 0.0000 420.9349 2473.2753 369451.9076 420.9349 2473.2753 LINE MINIMIZER BRACKET: DX 0.000512 0.000512 DU -1075.7 2123.93 DUDX -5.60761e+06 14589.6 1.02292e+07 PRESSURE: 126 -746.901 -44.7667 -640.043 -44.7667 -1530.15 196.882 -640.043 196.882 -532.744 GPRESSURE: 126 -683.972 -173.597 -893.441 -298.636 -1676.9 341.909 -768.438 333.408 -424.449 ENERGY: 126 3093.0299 7537.2306 6690.8873 46.6086 -86627.8236 1073.9143 0.0000 0.0000 0.0000 -68186.1529 0.0000 -68186.1529 -68186.1529 0.0000 -936.5987 -928.4401 369451.9076 -936.5987 -928.4401 LINE MINIMIZER BRACKET: DX 5.12e-05 0.000512 DU -11.6843 2123.93 DUDX -461153 14589.6 1.02292e+07 PRESSURE: 127 -725.651 -67.8584 -691.243 -67.8584 -1535.19 213.885 -691.243 213.885 -534.44 GPRESSURE: 127 -559.131 -210.168 -1010.95 -374.179 -1677.5 397.674 -872.703 356.514 -357.146 ENERGY: 127 3074.7099 7518.5818 6690.0514 46.4649 -86647.6927 1120.1029 0.0000 0.0000 0.0000 -68197.7818 0.0000 -68197.7818 -68197.7818 0.0000 -931.7621 -864.5910 369451.9076 -931.7621 -864.5910 LINE MINIMIZER BRACKET: DX 5.12e-06 0.000512 DU -0.0554931 2123.93 DUDX -35827.2 14589.6 1.02292e+07 PRESSURE: 128 -723.486 -69.8842 -695.747 -69.8842 -1535.26 215.474 -695.747 215.474 -534.201 GPRESSURE: 128 -547.938 -213.364 -1021.27 -380.994 -1677.28 402.756 -882.117 358.628 -350.88 ENERGY: 128 3073.4399 7517.1888 6689.9860 46.4542 -86649.2679 1124.3520 0.0000 0.0000 0.0000 -68197.8471 0.0000 -68197.8471 -68197.8471 0.0000 -930.9825 -858.7001 369451.9076 -930.9825 -858.7001 LINE MINIMIZER BRACKET: DX 3.65118e-06 1.46882e-06 DU -0.0653516 0.0098585 DUDX -35827.2 57.4741 14589.6 LINE MINIMIZER REDUCING GRADIENT FROM 1.08631e+07 TO 10863.1 PRESSURE: 129 -1252.18 25.2951 -517.522 25.2951 -1829.32 144.415 -517.522 144.415 -801.641 GPRESSURE: 129 -1304.39 -45.6438 -494.001 -72.9372 -1841.87 136.902 -483.74 241.065 -738.492 ENERGY: 129 2960.1136 7425.2663 6685.4726 45.7524 -86742.6986 802.7008 0.0000 0.0000 0.0000 -68823.3930 0.0000 -68823.3930 -68823.3930 0.0000 -1294.3803 -1294.9186 369451.9076 -1294.3803 -1294.9186 PRESSURE: 130 -1469.07 12.0427 -516.12 12.0427 -2017.91 144.2 -516.12 144.2 -976.049 GPRESSURE: 130 -1437.72 -44.6894 -460.084 -66.3685 -1907.49 110.52 -449.781 226.331 -831.404 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 130 2953.7205 7368.7872 6681.6141 45.4091 -86836.1536 738.8919 0.0000 0.0000 0.0000 -69047.7308 0.0000 -69047.7308 -69047.7308 0.0000 -1487.6758 -1392.2066 369451.9076 -1487.6758 -1392.2066 PRESSURE: 131 -1859.2 -8.00796 -536.112 -8.00796 -2415.81 162.864 -536.112 162.864 -1306.33 GPRESSURE: 131 -1583.55 -88.4733 -491.499 -72.1364 -1963.78 96.5798 -441.202 268.846 -931.782 ENERGY: 131 3252.7050 7361.6683 6676.1086 45.7486 -87023.4276 729.3064 0.0000 0.0000 0.0000 -68957.8908 0.0000 -68957.8908 -68957.8908 0.0000 -1860.4431 -1493.0344 369451.9076 -1860.4431 -1493.0344 LINE MINIMIZER BRACKET: DX 0.000111904 0.000223808 DU -224.338 89.84 DUDX -3.05731e+06 -1.11623e+06 1.88715e+06 PRESSURE: 132 -1611.15 1.88768 -524.898 1.88768 -2160.82 147.622 -524.898 147.622 -1101.08 GPRESSURE: 132 -1496.88 -55.3957 -466.013 -70.8578 -1941.3 100.831 -446.512 227.918 -877.693 ENERGY: 132 3018.1095 7348.9489 6679.2110 45.3780 -86905.0010 720.6578 0.0000 0.0000 0.0000 -69092.6958 0.0000 -69092.6958 -69092.6958 0.0000 -1624.3496 -1438.6250 369451.9076 -1624.3496 -1438.6250 LINE MINIMIZER BRACKET: DX 8.23056e-05 0.000141503 DU -44.965 134.805 DUDX -1.11623e+06 12705.8 1.88715e+06 PRESSURE: 133 -1596.98 2.78427 -524.034 2.78427 -2146.28 147.188 -524.034 147.188 -1088.58 GPRESSURE: 133 -1491.44 -54.0871 -465.029 -70.4034 -1938.46 101.626 -446.692 227.299 -873.474 ENERGY: 133 3009.1081 7350.0884 6679.4341 45.3728 -86898.1221 721.7679 0.0000 0.0000 0.0000 -69092.3508 0.0000 -69092.3508 -69092.3508 0.0000 -1610.6151 -1434.4586 369451.9076 -1610.6151 -1434.4586 LINE MINIMIZER BRACKET: DX 8.23056e-06 0.000141503 DU -0.34499 134.805 DUDX -97586.8 12705.8 1.88715e+06 PRESSURE: 134 -1609.5 1.99586 -524.801 1.99586 -2159.13 147.567 -524.801 147.567 -1099.63 GPRESSURE: 134 -1496.26 -55.2352 -465.898 -70.8 -1940.98 100.918 -446.535 227.837 -877.207 ENERGY: 134 3017.0341 7349.0716 6679.2367 45.3773 -86904.2016 720.7789 0.0000 0.0000 0.0000 -69092.7029 0.0000 -69092.7029 -69092.7029 0.0000 -1622.7519 -1438.1462 369451.9076 -1622.7519 -1438.1462 LINE MINIMIZER BRACKET: DX 7.27328e-06 9.57278e-07 DU -0.352142 0.00715232 DUDX -97586.8 -106.076 12705.8 LINE MINIMIZER REDUCING GRADIENT FROM 1.99887e+06 TO 1998.87 PRESSURE: 135 -1590.09 -7.92736 -513.538 -7.92736 -2137.7 144.416 -513.538 144.416 -1071.06 GPRESSURE: 135 -1527.29 -61.4666 -457.771 -70.8617 -1966.83 114.981 -434.697 241.073 -891.48 ENERGY: 135 2887.9846 7205.1730 6674.7372 44.4874 -86925.3136 681.9595 0.0000 0.0000 0.0000 -69430.9719 0.0000 -69430.9719 -69430.9719 0.0000 -1599.6183 -1461.8674 369451.9076 -1599.6183 -1461.8674 PRESSURE: 136 -1577.53 -18.5197 -502.136 -18.5197 -2120.79 140.507 -502.136 140.507 -1047.4 GPRESSURE: 136 -1557.75 -68.2155 -450.103 -71.7819 -1990.22 128.841 -423.681 254.181 -906.53 ENERGY: 136 2791.7959 7074.6269 6670.5068 43.6720 -86946.4597 648.5633 0.0000 0.0000 0.0000 -69717.2949 0.0000 -69717.2949 -69717.2949 0.0000 -1581.9100 -1484.8332 369451.9076 -1581.9100 -1484.8332 PRESSURE: 137 -1574.67 -41.7564 -478.79 -41.7564 -2101.79 130.239 -478.79 130.239 -1014.39 GPRESSURE: 137 -1617.57 -83.381 -436.04 -75.8431 -2031.42 155.224 -403.938 279.599 -938.21 ENERGY: 137 2697.6376 6854.8190 6663.0059 42.2618 -86988.7626 596.7794 0.0000 0.0000 0.0000 -70134.2589 0.0000 -70134.2589 -70134.2589 0.0000 -1563.6164 -1529.0675 369451.9076 -1563.6164 -1529.0675 PRESSURE: 138 -1661.5 -96.5157 -429.879 -96.5157 -2126.02 95.0065 -429.879 95.0065 -999.949 GPRESSURE: 138 -1731.99 -118.487 -412.281 -89.1471 -2095.52 196.504 -373.752 319.643 -998.205 ENERGY: 138 2893.4027 6590.6336 6653.7279 40.3232 -87073.6770 552.4966 0.0000 0.0000 0.0000 -70343.0930 0.0000 -70343.0930 -70343.0930 0.0000 -1595.8218 -1608.5704 369451.9076 -1595.8218 -1608.5704 PRESSURE: 139 -2096.17 -214.506 -302.05 -214.506 -2330.39 -186.855 -302.05 -186.855 -937.578 GPRESSURE: 139 -1787.67 -122.434 -326.772 -98.1706 -2005.18 45.8513 -330.686 48.2692 -795.529 ENERGY: 139 4706.1744 6687.0188 6631.3667 40.0984 -87244.4351 885.2439 0.0000 0.0000 0.0000 -68294.5328 0.0000 -68294.5328 -68294.5328 0.0000 -1788.0464 -1529.4595 369451.9076 -1788.0464 -1529.4595 LINE MINIMIZER BRACKET: DX 0.000760616 0.00152123 DU -208.834 2048.56 DUDX -823491 277964 2.53994e+06 PRESSURE: 140 -1628.26 -81.7613 -442.508 -81.7613 -2112.52 106.438 -442.508 106.438 -998.081 GPRESSURE: 140 -1704.44 -109.449 -417.896 -85.6992 -2082.11 188.347 -380.139 312.044 -984.994 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 140 2797.0761 6634.1605 6655.0996 40.6995 -87052.3756 555.7185 0.0000 0.0000 0.0000 -70369.6214 0.0000 -70369.6214 -70369.6214 0.0000 -1579.6200 -1590.5166 369451.9076 -1579.6200 -1590.5166 LINE MINIMIZER BRACKET: DX 0.00056929 0.000191326 DU -235.363 26.5284 DUDX -823491 -1124.8 277964 LINE MINIMIZER REDUCING GRADIENT FROM 2.26312e+06 TO 2263.12 PRESSURE: 141 -1725.35 -61.9663 -423.61 -61.9663 -2145.13 87.9523 -423.61 87.9523 -1000.09 GPRESSURE: 141 -1791.03 -100.183 -418.714 -67.3381 -2129.33 154.898 -364.61 252.079 -1030.83 ENERGY: 141 2606.3007 6311.1469 6636.8540 41.9262 -87201.7180 505.4435 0.0000 0.0000 0.0000 -71100.0467 0.0000 -71100.0467 -71100.0467 0.0000 -1623.5233 -1650.3958 369451.9076 -1623.5233 -1650.3958 PRESSURE: 142 -1861.26 -37.1836 -428.101 -37.1836 -2188.82 32.9612 -428.101 32.9612 -1021.69 GPRESSURE: 142 -1873.29 -68.6974 -444.193 -39.2909 -2102.72 87.8774 -365.681 115.8 -1047.3 ENERGY: 142 2596.1566 6080.7369 6623.0361 44.9304 -87351.6632 527.9146 0.0000 0.0000 0.0000 -71478.8885 0.0000 -71478.8885 -71478.8885 0.0000 -1690.5895 -1674.4367 369451.9076 -1690.5895 -1674.4367 PRESSURE: 143 -2183.47 186.861 -795.481 186.861 -2023.27 -856.508 -795.481 -856.508 172.553 GPRESSURE: 143 -1986.15 515.938 -883.197 102.866 -1031.51 -905.944 -502.717 -2303 408.153 ENERGY: 143 3148.0978 5895.9453 6603.2363 58.6798 -87652.7445 1520.1912 0.0000 0.0000 0.0000 -70426.5940 0.0000 -70426.5940 -70426.5940 0.0000 -1344.7280 -869.8347 369451.9076 -1344.7280 -869.8347 LINE MINIMIZER BRACKET: DX 0.000457813 0.000915625 DU -378.842 1052.29 DUDX -1.22486e+06 -403819 4.06777e+06 PRESSURE: 144 -1902.12 -26.7923 -436.988 -26.7923 -2198.22 3.12255 -436.988 3.12255 -1017.62 GPRESSURE: 144 -1893.15 -49.5619 -458.859 -28.5005 -2074.93 54.0313 -370.804 45.1239 -1033.28 ENERGY: 144 2624.1827 6035.2536 6619.7356 46.0637 -87390.6654 553.3511 0.0000 0.0000 0.0000 -71512.0787 0.0000 -71512.0787 -71512.0787 0.0000 -1705.9884 -1667.1192 369451.9076 -1705.9884 -1667.1192 LINE MINIMIZER BRACKET: DX 0.000119037 0.000796589 DU -33.1902 1085.48 DUDX -403819 -149372 4.06777e+06 PRESSURE: 145 -1930.5 -18.149 -445.82 -18.149 -2202.95 -23.0865 -445.82 -23.0865 -1008.25 GPRESSURE: 145 -1905.9 -32.2959 -471.72 -20.0827 -2048.62 24.5333 -375.813 -17.2476 -1014.93 ENERGY: 145 2650.1368 6008.1655 6617.5395 46.9147 -87416.8205 577.5155 0.0000 0.0000 0.0000 -71516.5485 0.0000 -71516.5485 -71516.5485 0.0000 -1713.9011 -1656.4844 369451.9076 -1713.9011 -1656.4844 LINE MINIMIZER BRACKET: DX 7.96589e-05 0.00071693 DU -4.46978 1089.95 DUDX -149372 40697.3 4.06777e+06 PRESSURE: 146 -1924.45 -20.0979 -443.747 -20.0979 -2202.1 -17.0991 -443.747 -17.0991 -1010.78 GPRESSURE: 146 -1903.23 -36.2744 -468.786 -21.9399 -2054.76 31.2628 -374.652 -2.94419 -1019.51 ENERGY: 146 2644.2001 6013.6335 6617.9988 46.7294 -87411.3041 571.8824 0.0000 0.0000 0.0000 -71516.8599 0.0000 -71516.8599 -71516.8599 0.0000 -1712.4409 -1659.1672 369451.9076 -1712.4409 -1659.1672 LINE MINIMIZER BRACKET: DX 6.2915e-05 1.67438e-05 DU -4.78121 0.311429 DUDX -149372 -865.751 40697.3 LINE MINIMIZER REDUCING GRADIENT FROM 3.00273e+06 TO 3002.73 PRESSURE: 147 -2263.28 -26.9006 -412.761 -26.9006 -2426.51 46.0432 -412.761 46.0432 -1278.71 GPRESSURE: 147 -2044.66 -78.4079 -439.658 -32.7957 -2209.4 47.8036 -348.543 37.4686 -1171.38 ENERGY: 147 2747.3862 5815.0880 6602.4574 42.3026 -87676.6019 488.6718 0.0000 0.0000 0.0000 -71980.6959 0.0000 -71980.6959 -71980.6959 0.0000 -1989.5011 -1808.4796 369451.9076 -1989.5011 -1808.4796 PRESSURE: 148 -2585.59 -83.092 -375.16 -83.092 -2655.8 108.147 -375.16 108.147 -1600.86 GPRESSURE: 148 -2006.36 -196.94 -399.256 -175.743 -2275.72 34.5879 -309.788 55.5234 -1318.99 ENERGY: 148 3023.6327 5740.2492 6593.2475 39.8735 -87943.0965 516.1118 0.0000 0.0000 0.0000 -72029.9818 0.0000 -72029.9818 -72029.9818 0.0000 -2280.7486 -1867.0202 369451.9076 -2280.7486 -1867.0202 PRESSURE: 149 8922.19 -11426.6 3975.88 -11426.6 8083.18 -3616.34 3975.88 -3616.34 -775.822 GPRESSURE: 149 40684 -22611.1 10171.1 -40358.2 19124.7 -10467 14281.6 -7535.9 2251.47 ENERGY: 149 3904.9134 6038.9860 6592.0120 48.1560 -88479.5797 11923.4484 0.0000 0.0000 0.0000 -59972.0640 0.0000 -59972.0640 -59972.0640 0.0000 5409.8507 20686.7199 369451.9076 5409.8507 20686.7199 LINE MINIMIZER BRACKET: DX 0.000365946 0.000731892 DU -49.2859 12057.9 DUDX -754171 626823 8.86569e+07 PRESSURE: 150 -2467.24 -44.2115 -392.263 -44.2115 -2571.64 81.5624 -392.263 81.5624 -1462.39 GPRESSURE: 150 -2075.34 -121.532 -421.016 -75.7128 -2275.95 45.7901 -328.158 48.0877 -1259.54 TIMING: 150 CPU: 2.11302, 0.0116058/step Wall: 2.11302, 0.0116058/step, 0.0124117 hours remaining, 3377.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 150 2890.7283 5754.4539 6596.2257 40.5865 -87833.2491 481.0642 0.0000 0.0000 0.0000 -72070.1905 0.0000 -72070.1905 -72070.1905 0.0000 -2167.0905 -1870.2752 369451.9076 -2167.0905 -1870.2752 LINE MINIMIZER BRACKET: DX 0.000215334 0.000150612 DU -89.4946 40.2088 DUDX -754171 -49673.7 626823 PRESSURE: 151 -2480.6 -46.5814 -390.726 -46.5814 -2581.24 84.1632 -390.726 84.1632 -1475.93 GPRESSURE: 151 -2073.48 -126.46 -419.43 -81.6952 -2278.54 45.2585 -326.576 48.8357 -1265.63 ENERGY: 151 2902.8718 5751.9372 6595.8777 40.4955 -87844.2217 482.5355 0.0000 0.0000 0.0000 -72070.5040 0.0000 -72070.5040 -72070.5040 0.0000 -2179.2569 -1872.5496 369451.9076 -2179.2569 -1872.5496 LINE MINIMIZER BRACKET: DX 1.50612e-05 0.000135551 DU -0.313439 40.5222 DUDX -49673.7 7732.28 626823 PRESSURE: 152 -2478.81 -46.2432 -390.94 -46.2432 -2579.95 83.8068 -390.94 83.8068 -1474.09 GPRESSURE: 152 -2073.79 -125.766 -419.655 -80.8446 -2278.21 45.333 -326.797 48.7311 -1264.81 ENERGY: 152 2901.2115 5752.2643 6595.9242 40.5076 -87842.7386 482.3155 0.0000 0.0000 0.0000 -72070.5155 0.0000 -72070.5155 -72070.5155 0.0000 -2177.6185 -1872.2696 369451.9076 -2177.6185 -1872.2696 LINE MINIMIZER BRACKET: DX 1.30212e-05 2.04002e-06 DU -0.325006 0.0115668 DUDX -49673.7 -140.015 7732.28 LINE MINIMIZER REDUCING GRADIENT FROM 2.65349e+06 TO 2653.49 PRESSURE: 153 -2501.13 -322.99 -303.492 -322.99 -2534.1 80.3326 -303.492 80.3326 -1633.84 GPRESSURE: 153 -1466.05 -579.63 -257.507 -784.875 -1989.36 -96.4908 -176.05 -14.759 -1296 ENERGY: 153 2829.0061 5686.8527 6588.2628 37.2649 -88124.6192 714.6455 0.0000 0.0000 0.0000 -72268.5873 0.0000 -72268.5873 -72268.5873 0.0000 -2223.0219 -1583.8050 369451.9076 -2223.0219 -1583.8050 PRESSURE: 154 -521.883 -2850.06 611.346 -2850.06 122.125 -769.674 611.346 -769.674 -1526.68 GPRESSURE: 154 5922.57 -4859.26 1847.01 -9123.93 2723.91 -2442.24 2492.9 -1505.1 -579.531 ENERGY: 154 2961.3003 5773.5796 6585.1435 39.8993 -88407.7856 3241.9815 0.0000 0.0000 0.0000 -69805.8813 0.0000 -69805.8813 -69805.8813 0.0000 -642.1451 2688.9829 369451.9076 -642.1451 2688.9829 LINE MINIMIZER BRACKET: DX 0.000357071 0.000357071 DU -198.072 2462.71 DUDX -2.65349e+06 1.09864e+06 1.82542e+07 PRESSURE: 155 -2560 -165.563 -349.651 -165.563 -2612.4 93.3236 -349.651 93.3236 -1577.84 GPRESSURE: 155 -1869.03 -318.201 -353.333 -362.315 -2198 -6.45759 -262.08 23.9664 -1292.42 ENERGY: 155 2831.5277 5692.3327 6590.2763 37.7099 -88030.8304 566.4845 0.0000 0.0000 0.0000 -72312.4993 0.0000 -72312.4993 -72312.4993 0.0000 -2250.0827 -1786.4838 369451.9076 -2250.0827 -1786.4838 LINE MINIMIZER BRACKET: DX 0.000238436 0.000118635 DU -241.984 43.912 DUDX -2.65349e+06 -236073 1.09864e+06 PRESSURE: 156 -2556.73 -187.975 -342.92 -187.975 -2605.56 92.4927 -342.92 92.4927 -1588.83 GPRESSURE: 156 -1815.54 -355.151 -340.374 -420.091 -2171.85 -18.2088 -250.504 19.1706 -1294.33 ENERGY: 156 2829.3061 5689.9698 6589.8445 37.5720 -88049.0845 586.7847 0.0000 0.0000 0.0000 -72315.6075 0.0000 -72315.6075 -72315.6075 0.0000 -2250.3719 -1760.5751 369451.9076 -2250.3719 -1760.5751 LINE MINIMIZER BRACKET: DX 2.30996e-05 9.55359e-05 DU -3.10817 47.0202 DUDX -236073 -29348.8 1.09864e+06 PRESSURE: 157 -2554.42 -198.212 -339.872 -198.212 -2601.78 91.9701 -339.872 91.9701 -1593.4 GPRESSURE: 157 -1790.53 -372.059 -334.371 -446.778 -2159.4 -23.7065 -245.157 16.9069 -1295.02 ENERGY: 157 2828.6294 5689.1744 6589.6716 37.5221 -88056.6409 596.1835 0.0000 0.0000 0.0000 -72315.4599 0.0000 -72315.4599 -72315.4599 0.0000 -2249.8675 -1748.3135 369451.9076 -2249.8675 -1748.3135 LINE MINIMIZER BRACKET: DX 2.30996e-05 9.55359e-06 DU -3.10817 0.147528 DUDX -236073 -29348.8 62310.7 PRESSURE: 158 -2556.04 -191.267 -341.938 -191.267 -2604.39 92.3341 -341.938 92.3341 -1590.31 GPRESSURE: 158 -1807.55 -360.584 -338.45 -428.648 -2167.88 -19.9663 -248.789 18.449 -1294.55 ENERGY: 158 2829.0687 5689.6974 6589.7875 37.5552 -88051.5578 589.7959 0.0000 0.0000 0.0000 -72315.6531 0.0000 -72315.6531 -72315.6531 0.0000 -2250.2473 -1756.6613 369451.9076 -2250.2473 -1756.6613 LINE MINIMIZER BRACKET: DX 3.12995e-06 6.42364e-06 DU -0.0456818 0.193209 DUDX -29348.8 262.458 62310.7 LINE MINIMIZER REDUCING GRADIENT FROM 5.78918e+06 TO 5789.18 PRESSURE: 159 -2671.24 -232.134 -243.856 -232.134 -2680.16 49.8195 -243.856 49.8195 -1653.87 GPRESSURE: 159 -1861.84 -399.727 -257.044 -460.429 -2207.99 -90.7091 -83.3687 -59.8126 -1293.37 ENERGY: 159 2786.3864 5687.5516 6585.6727 37.7634 -88234.0401 638.9201 0.0000 0.0000 0.0000 -72497.7458 0.0000 -72497.7458 -72497.7458 0.0000 -2335.0916 -1787.7320 369451.9076 -2335.0916 -1787.7320 PRESSURE: 160 -2775.2 -248.65 -107.409 -248.65 -2792.72 -11.1131 -107.409 -11.1131 -1704.06 GPRESSURE: 160 -1890.77 -433.444 -130.707 -429.546 -2265.61 -185.134 120.029 -170.685 -1221.74 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 160 2876.7359 5765.5548 6583.6392 39.8971 -88417.1304 755.3000 0.0000 0.0000 0.0000 -72396.0033 0.0000 -72396.0033 -72396.0033 0.0000 -2423.9928 -1792.7064 369451.9076 -2423.9928 -1792.7064 LINE MINIMIZER BRACKET: DX 0.000145621 0.000145621 DU -182.093 101.742 DUDX -5.78918e+06 -335431 1.8217e+06 PRESSURE: 161 -2690.72 -236.415 -224.418 -236.415 -2695.96 40.9044 -224.418 40.9044 -1663.8 GPRESSURE: 161 -1870.89 -405.034 -240.644 -459.348 -2216.29 -104.489 -52.5845 -75.5454 -1288.28 ENERGY: 161 2791.8523 5694.6551 6585.2091 38.0442 -88263.6938 651.9878 0.0000 0.0000 0.0000 -72501.9453 0.0000 -72501.9453 -72501.9453 0.0000 -2350.1589 -1791.8227 369451.9076 -2350.1589 -1791.8227 LINE MINIMIZER BRACKET: DX 2.36172e-05 0.000122003 DU -4.19951 105.942 DUDX -335431 -18040.6 1.8217e+06 PRESSURE: 162 -2700.65 -238.373 -213.972 -238.373 -2704.48 36.1027 -213.972 36.1027 -1668.72 GPRESSURE: 162 -1875.29 -407.736 -231.686 -458.141 -2220.75 -111.858 -36.3099 -84.0397 -1284.83 ENERGY: 162 2796.0551 5699.1593 6584.9908 38.2105 -88279.0025 659.4543 0.0000 0.0000 0.0000 -72501.1325 0.0000 -72501.1325 -72501.1325 0.0000 -2357.9511 -1793.6235 369451.9076 -2357.9511 -1793.6235 LINE MINIMIZER BRACKET: DX 2.36172e-05 1.22003e-05 DU -4.19951 0.812809 DUDX -335431 -18040.6 149835 PRESSURE: 163 -2691.8 -236.638 -223.324 -236.638 -2696.87 40.4017 -223.324 40.4017 -1664.33 GPRESSURE: 163 -1871.39 -405.329 -239.712 -459.247 -2216.78 -105.264 -50.867 -76.4352 -1287.94 ENERGY: 163 2792.2553 5695.1078 6585.1851 38.0613 -88265.3354 652.7591 0.0000 0.0000 0.0000 -72501.9668 0.0000 -72501.9668 -72501.9668 0.0000 -2351.0005 -1792.0369 369451.9076 -2351.0005 -1792.0369 LINE MINIMIZER BRACKET: DX 1.29987e-06 1.09005e-05 DU -0.0214121 0.834222 DUDX -18040.6 -289.518 149835 LINE MINIMIZER REDUCING GRADIENT FROM 6.86458e+06 TO 6864.58 PRESSURE: 164 -2800.79 -181.057 -184.37 -181.057 -2812.41 31.0016 -184.37 31.0016 -1696.65 GPRESSURE: 164 -2091.71 -313.131 -223.949 -264.706 -2367.38 -96.5919 -12.6706 -88.5374 -1286.58 ENERGY: 164 2807.1597 5718.2425 6583.2507 37.4101 -88358.8012 616.6402 0.0000 0.0000 0.0000 -72596.0980 0.0000 -72596.0980 -72596.0980 0.0000 -2436.6163 -1915.2214 369451.9076 -2436.6163 -1915.2214 PRESSURE: 165 -2858.01 -158.346 -141.279 -158.346 -2902.32 21.4991 -141.279 21.4991 -1736.83 GPRESSURE: 165 -2177.09 -279.78 -177.884 -167.48 -2460.83 -104.57 25.403 -101.24 -1271.53 ENERGY: 165 2855.0522 5761.5658 6581.6866 35.0159 -88452.2559 631.5369 0.0000 0.0000 0.0000 -72587.3985 0.0000 -72587.3985 -72587.3985 0.0000 -2499.0543 -1969.8189 369451.9076 -2499.0543 -1969.8189 LINE MINIMIZER BRACKET: DX 6.29009e-05 6.29009e-05 DU -94.1312 8.69945 DUDX -6.86458e+06 -655055 926901 PRESSURE: 166 -2830.36 -168.881 -167.539 -168.881 -2851.79 27.262 -167.539 27.262 -1712.44 GPRESSURE: 166 -2140.73 -294.61 -208.73 -216.404 -2410.98 -98.0891 2.29544 -93.5049 -1282.39 ENERGY: 166 2822.8093 5733.7271 6582.5662 36.7003 -88397.3762 617.0340 0.0000 0.0000 0.0000 -72604.5393 0.0000 -72604.5393 -72604.5393 0.0000 -2464.8650 -1944.6977 369451.9076 -2464.8650 -1944.6977 LINE MINIMIZER BRACKET: DX 2.59678e-05 3.69331e-05 DU -8.44131 17.1408 DUDX -655055 1095.91 926901 LINE MINIMIZER REDUCING GRADIENT FROM 4.09744e+06 TO 4097.44 PRESSURE: 167 -2851.89 -155.075 -168.138 -155.075 -2880.17 33.4634 -168.138 33.4634 -1729.31 GPRESSURE: 167 -2205.78 -264.446 -205.921 -168.036 -2462.32 -86.4444 -11.2096 -75.8591 -1297.53 ENERGY: 167 2821.9290 5735.3763 6581.3459 34.3515 -88428.8455 593.9619 0.0000 0.0000 0.0000 -72661.8809 0.0000 -72661.8809 -72661.8809 0.0000 -2487.1218 -1988.5448 369451.9076 -2487.1218 -1988.5448 PRESSURE: 168 -2866.25 -146.136 -167.906 -146.136 -2905.2 39.1656 -167.906 39.1656 -1747.62 GPRESSURE: 168 -2251.67 -241.451 -201.137 -132.945 -2506.19 -76.7204 -23.056 -59.039 -1312.97 ENERGY: 168 2824.8245 5739.0699 6580.1947 32.6106 -88460.3169 577.6624 0.0000 0.0000 0.0000 -72705.9549 0.0000 -72705.9549 -72705.9549 0.0000 -2506.3598 -2023.6076 369451.9076 -2506.3598 -2023.6076 PRESSURE: 169 -2877.25 -137.458 -164.576 -137.458 -2949.93 48.6638 -164.576 48.6638 -1785.98 GPRESSURE: 169 -2296.27 -206.955 -187.98 -88.0776 -2579.26 -61.6623 -42.0287 -29.1811 -1343.31 ENERGY: 169 2842.3876 5752.4733 6577.9835 31.5176 -88523.4024 563.0227 0.0000 0.0000 0.0000 -72756.0178 0.0000 -72756.0178 -72756.0178 0.0000 -2537.7199 -2072.9438 369451.9076 -2537.7199 -2072.9438 PRESSURE: 170 -2812.65 -136.076 -168.291 -136.076 -3032.79 61.2067 -168.291 61.2067 -1841.44 GPRESSURE: 170 -2163.05 -123.784 -179.828 -47.9374 -2689.66 -43.7497 -120.909 -4.48255 -1382.98 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 170 2927.5489 5803.2405 6576.3745 39.0662 -88649.7468 617.9582 0.0000 0.0000 0.0000 -72685.5585 0.0000 -72685.5585 -72685.5585 0.0000 -2562.2956 -2078.5620 369451.9076 -2562.2956 -2078.5620 LINE MINIMIZER BRACKET: DX 7.41755e-05 0.000148351 DU -50.0629 70.4593 DUDX -1.01655e+06 -327194 1.43828e+06 PRESSURE: 171 -2875.11 -136.05 -162.722 -136.05 -2967.14 51.8275 -162.722 51.8275 -1801.14 GPRESSURE: 171 -2297.18 -194.302 -182.556 -75.9704 -2605.07 -56.8266 -49.54 -19.0363 -1354.75 ENERGY: 171 2854.2167 5760.2237 6577.3157 32.0808 -88549.1386 563.8533 0.0000 0.0000 0.0000 -72761.4483 0.0000 -72761.4483 -72761.4483 0.0000 -2547.7962 -2085.6665 369451.9076 -2547.7962 -2085.6665 LINE MINIMIZER BRACKET: DX 3.02561e-05 0.000118095 DU -5.43048 75.8898 DUDX -327194 -29731.2 1.43828e+06 PRESSURE: 172 -2873.1 -135.737 -162.052 -135.737 -2973.77 52.9667 -162.052 52.9667 -1806.83 GPRESSURE: 172 -2294.54 -189.244 -180.626 -71.9441 -2614.64 -55.1059 -52.8089 -15.5179 -1358.99 ENERGY: 172 2859.5870 5763.6079 6577.1167 32.4565 -88559.1829 565.3347 0.0000 0.0000 0.0000 -72761.0801 0.0000 -72761.0801 -72761.0801 0.0000 -2551.2336 -2089.3870 369451.9076 -2551.2336 -2089.3870 LINE MINIMIZER BRACKET: DX 3.02561e-05 1.18095e-05 DU -5.43048 0.368212 DUDX -327194 -29731.2 91193.8 PRESSURE: 173 -2874.67 -135.952 -162.539 -135.952 -2968.76 52.1197 -162.539 52.1197 -1802.55 GPRESSURE: 173 -2296.67 -193.069 -182.058 -74.9452 -2607.43 -56.389 -50.2985 -18.1433 -1355.81 ENERGY: 173 2855.4881 5761.0310 6577.2637 32.1647 -88551.5871 564.1524 0.0000 0.0000 0.0000 -72761.4872 0.0000 -72761.4872 -72761.4872 0.0000 -2548.6591 -2086.6381 369451.9076 -2548.6591 -2086.6381 LINE MINIMIZER BRACKET: DX 2.88218e-06 8.9273e-06 DU -0.0389559 0.407168 DUDX -29731.2 -501.63 91193.8 LINE MINIMIZER REDUCING GRADIENT FROM 3.12872e+06 TO 3128.72 PRESSURE: 174 -2860.96 -140.888 -184.739 -140.888 -2985.46 66.2875 -184.739 66.2875 -1819.43 GPRESSURE: 174 -2309.84 -162.295 -203.84 -66.4938 -2666.07 -31.9389 -104.979 10.7687 -1412.49 ENERGY: 174 2848.0756 5748.9872 6575.0825 31.6182 -88596.4052 530.6531 0.0000 0.0000 0.0000 -72861.9886 0.0000 -72861.9886 -72861.9886 0.0000 -2555.2827 -2129.4662 369451.9076 -2555.2827 -2129.4662 PRESSURE: 175 -2822.56 -148.019 -217.765 -148.019 -2999.65 75.4607 -217.765 75.4607 -1821.22 GPRESSURE: 175 -2255.02 -118.567 -238.076 -65.087 -2715.11 -14.6782 -191.108 17.341 -1453.88 ENERGY: 175 2853.2763 5745.0093 6573.0852 31.0109 -88641.3761 523.9376 0.0000 0.0000 0.0000 -72915.0568 0.0000 -72915.0568 -72915.0568 0.0000 -2547.8119 -2141.3376 369451.9076 -2547.8119 -2141.3376 PRESSURE: 176 -2534.31 -156.316 -418.022 -156.316 -3013.83 73.9625 -418.022 73.9625 -1681.43 GPRESSURE: 176 -1553.6 153.405 -413.491 -57.5821 -2770.37 -12.0417 -787.239 -148.724 -1423.23 ENERGY: 176 2900.7674 5761.2095 6569.6744 30.1241 -88731.4253 697.0840 0.0000 0.0000 0.0000 -72772.5658 0.0000 -72772.5658 -72772.5658 0.0000 -2409.8558 -1915.7343 369451.9076 -2409.8558 -1915.7343 LINE MINIMIZER BRACKET: DX 7.34554e-05 0.000146911 DU -53.0682 142.491 DUDX -1.07222e+06 -330582 2.93577e+06 PRESSURE: 177 -2806.26 -149.929 -229.683 -149.929 -3002.71 76.9709 -229.683 76.9709 -1817.48 GPRESSURE: 177 -2223.5 -102.749 -250.02 -65.4325 -2725.83 -11.6246 -223.646 13.6757 -1460.6 ENERGY: 177 2856.5869 5745.2860 6572.6073 30.8652 -88652.7719 528.4159 0.0000 0.0000 0.0000 -72919.0105 0.0000 -72919.0105 -72919.0105 0.0000 -2542.1496 -2136.6435 369451.9076 -2542.1496 -2136.6435 LINE MINIMIZER BRACKET: DX 1.86721e-05 0.000128239 DU -3.95366 146.445 DUDX -330582 -92850.5 2.93577e+06 PRESSURE: 178 -2792.97 -151.241 -239.128 -151.241 -3004.63 77.8191 -239.128 77.8191 -1813.55 GPRESSURE: 178 -2196.07 -90.1888 -259.287 -65.7692 -2732.72 -9.86211 -249.894 9.45265 -1464.07 ENERGY: 178 2859.3242 5745.7782 6572.2863 30.7693 -88660.6133 533.4118 0.0000 0.0000 0.0000 -72919.0436 0.0000 -72919.0436 -72919.0436 0.0000 -2537.0487 -2130.9553 369451.9076 -2537.0487 -2130.9553 LINE MINIMIZER BRACKET: DX 1.28239e-05 0.000115415 DU -0.0331303 146.478 DUDX -92850.5 87512.6 2.93577e+06 LINE MINIMIZER REDUCING GRADIENT FROM 3.27299e+06 TO 3272.99 PRESSURE: 179 -2715.49 -154.499 -292.926 -154.499 -2992.42 80.0338 -292.926 80.0338 -1778.09 GPRESSURE: 179 -2059.79 -20.2964 -309.175 -63.143 -2760.34 -2.58835 -403.024 -22.8873 -1491.96 ENERGY: 179 2855.3159 5735.0458 6569.9382 30.1691 -88701.9924 546.4131 0.0000 0.0000 0.0000 -72965.1104 0.0000 -72965.1104 -72965.1104 0.0000 -2495.3364 -2104.0299 369451.9076 -2495.3364 -2104.0299 PRESSURE: 180 -2586.72 -150.388 -377.906 -150.388 -2971.88 72.4817 -377.906 72.4817 -1704.87 GPRESSURE: 180 -1774.7 102.043 -375.272 -43.0669 -2766.97 -9.01067 -661.224 -107.508 -1490.42 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 180 2864.1413 5733.2049 6567.8388 30.2395 -88743.6011 610.8917 0.0000 0.0000 0.0000 -72937.2848 0.0000 -72937.2848 -72937.2848 0.0000 -2421.1543 -2010.6997 369451.9076 -2421.1543 -2010.6997 LINE MINIMIZER BRACKET: DX 6.25846e-05 6.25846e-05 DU -46.0667 27.8255 DUDX -3.27299e+06 -196931 1.15612e+06 PRESSURE: 181 -2699.68 -154.51 -303.437 -154.51 -2989.86 79.6402 -303.437 79.6402 -1769.82 GPRESSURE: 181 -2027.68 -5.78382 -318.061 -61.638 -2762.94 -2.57646 -434.064 -31.7415 -1493.86 ENERGY: 181 2855.8488 5734.1897 6569.5997 30.1412 -88708.3714 552.4541 0.0000 0.0000 0.0000 -72966.1378 0.0000 -72966.1378 -72966.1378 0.0000 -2486.4544 -2094.8285 369451.9076 -2486.4544 -2094.8285 LINE MINIMIZER BRACKET: DX 9.6057e-06 5.29789e-05 DU -1.02741 28.8529 DUDX -196931 -14247.7 1.15612e+06 PRESSURE: 182 -2690.41 -154.428 -309.547 -154.428 -2988.36 79.3006 -309.547 79.3006 -1764.83 GPRESSURE: 182 -2008.39 2.78546 -323.115 -60.6122 -2764.16 -2.73198 -452.282 -37.1947 -1494.58 ENERGY: 182 2856.2714 5733.8071 6569.4156 30.1322 -88711.8777 556.3220 0.0000 0.0000 0.0000 -72965.9294 0.0000 -72965.9294 -72965.9294 0.0000 -2481.2009 -2089.0447 369451.9076 -2481.2009 -2089.0447 LINE MINIMIZER BRACKET: DX 9.6057e-06 5.29789e-06 DU -1.02741 0.208364 DUDX -196931 -14247.7 89791.7 PRESSURE: 183 -2698.47 -154.503 -304.233 -154.503 -2989.66 79.6008 -304.233 79.6008 -1769.17 GPRESSURE: 183 -2025.18 -4.66861 -318.724 -61.5099 -2763.11 -2.58972 -436.437 -32.4419 -1493.97 ENERGY: 183 2855.8998 5734.1352 6569.5751 30.1397 -88708.8321 552.9460 0.0000 0.0000 0.0000 -72966.1363 0.0000 -72966.1363 -72966.1363 0.0000 -2485.7644 -2094.0831 369451.9076 -2485.7644 -2094.0831 LINE MINIMIZER BRACKET: DX 9.6057e-06 7.04429e-07 DU -1.02741 0.00147004 DUDX -196931 -14247.7 -552.788 PRESSURE: 184 -2699.68 -154.51 -303.437 -154.51 -2989.86 79.6402 -303.437 79.6402 -1769.82 GPRESSURE: 184 -2027.68 -5.78383 -318.061 -61.638 -2762.94 -2.57646 -434.064 -31.7415 -1493.86 ENERGY: 184 2855.8488 5734.1897 6569.5997 30.1412 -88708.3714 552.4541 0.0000 0.0000 0.0000 -72966.1378 0.0000 -72966.1378 -72966.1378 0.0000 -2486.4544 -2094.8285 369451.9076 -2486.4544 -2094.8285 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 5.32431e+06 TO 5324.31 PRESSURE: 185 -2926.23 -149.084 -221.028 -149.084 -2954.69 89.1856 -221.028 89.1856 -1881.08 GPRESSURE: 185 -2639.45 -163.238 -220.37 -61.7551 -2778.93 28.449 -150.996 85.6661 -1623.12 ENERGY: 185 2760.2219 5676.8418 6567.2349 30.1738 -88711.9999 335.3625 0.0000 0.0000 0.0000 -73342.1649 0.0000 -73342.1649 -73342.1649 0.0000 -2587.3330 -2347.1680 369451.9076 -2587.3330 -2347.1680 PRESSURE: 186 -2935.43 -142.821 -231.879 -142.821 -2914.82 102.129 -231.879 102.129 -1884.9 GPRESSURE: 186 -2733.24 -171.814 -222.307 -65.3606 -2792.42 53.535 -157.268 109.121 -1667.1 ENERGY: 186 2700.7439 5625.2767 6564.9530 30.3752 -88715.6351 272.3483 0.0000 0.0000 0.0000 -73521.9380 0.0000 -73521.9380 -73521.9380 0.0000 -2578.3838 -2397.5869 369451.9076 -2578.3838 -2397.5869 PRESSURE: 187 -2901.16 -134.135 -244.212 -134.135 -2831.93 128.437 -244.212 128.437 -1867.42 GPRESSURE: 187 -2780.49 -159.624 -230.44 -62.2951 -2808.23 89.3936 -177.586 138.449 -1718.19 ENERGY: 187 2661.6222 5544.0350 6560.9307 31.1700 -88722.9656 207.5662 0.0000 0.0000 0.0000 -73717.6414 0.0000 -73717.6414 -73717.6414 0.0000 -2533.5018 -2435.6357 369451.9076 -2533.5018 -2435.6357 PRESSURE: 188 -2837.14 -127.555 -236.41 -127.555 -2706.79 168.838 -236.41 168.838 -1831.14 GPRESSURE: 188 -2795.43 -138.113 -216.715 -41.7253 -2813.18 132.128 -168.017 175.092 -1770.57 ENERGY: 188 2677.2978 5545.1934 6554.8913 33.7306 -88737.8226 144.8680 0.0000 0.0000 0.0000 -73781.8415 0.0000 -73781.8415 -73781.8415 0.0000 -2458.3549 -2459.7247 369451.9076 -2458.3549 -2459.7247 PRESSURE: 189 11951 6255.45 18951.9 6255.45 -18.6626 7997.39 18951.9 7997.39 22134.7 GPRESSURE: 189 43878 8002.94 3344.65 19264.6 586.879 1641.83 58845.2 10540.9 2827.88 ENERGY: 189 4122.9860 5732.7302 6547.3685 40.0646 -88767.9436 18587.7918 0.0000 0.0000 0.0000 -53737.0025 0.0000 -53737.0025 -53737.0025 0.0000 11355.6947 15764.2466 369451.9076 11355.6947 15764.2466 LINE MINIMIZER BRACKET: DX 0.000512 0.001024 DU -64.2001 20044.8 DUDX -487374 277350 1.57259e+08 PRESSURE: 190 -2856.82 -133.37 -243.563 -133.37 -2741.28 159.875 -243.563 159.875 -1839.19 GPRESSURE: 190 -2795 -144.222 -224.768 -48.2823 -2814.05 120.392 -176.029 164.981 -1756.55 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 190 2659.6651 5520.9123 6556.7690 32.7500 -88732.6712 160.3545 0.0000 0.0000 0.0000 -73802.2203 0.0000 -73802.2203 -73802.2203 0.0000 -2479.0975 -2455.2005 369451.9076 -2479.0975 -2455.2005 LINE MINIMIZER BRACKET: DX 0.000335704 0.000176296 DU -84.5789 20.3788 DUDX -487374 -29653.3 277350 PRESSURE: 191 -2854.5 -133.147 -243.161 -133.147 -2737.38 161.06 -243.161 161.06 -1838.08 GPRESSURE: 191 -2795.21 -143.546 -224.074 -47.5498 -2814.06 121.707 -175.355 166.119 -1758.12 ENERGY: 191 2660.1177 5522.6221 6556.5693 32.8464 -88733.1958 158.5255 0.0000 0.0000 0.0000 -73802.5146 0.0000 -73802.5146 -73802.5146 0.0000 -2476.6516 -2455.7950 369451.9076 -2476.6516 -2455.7950 LINE MINIMIZER BRACKET: DX 1.7996e-05 0.0001583 DU -0.29429 20.6731 DUDX -29653.3 -2749.39 277350 LINE MINIMIZER REDUCING GRADIENT FROM 1.07292e+06 TO 1072.92 PRESSURE: 192 -2825.23 -110.847 -247.21 -110.847 -2794.04 150.114 -247.21 150.114 -1857.74 GPRESSURE: 192 -2788.03 -122.385 -242.188 -37.9164 -2872.93 120.118 -192.055 163.31 -1787.16 ENERGY: 192 2520.3633 5440.5685 6551.9702 31.7119 -88789.1613 125.8995 0.0000 0.0000 0.0000 -74118.6478 0.0000 -74118.6478 -74118.6478 0.0000 -2492.3381 -2482.7050 369451.9076 -2492.3381 -2482.7050 PRESSURE: 193 -2813.64 -91.5514 -255.769 -91.5514 -2857.45 134.548 -255.769 134.548 -1891.7 GPRESSURE: 193 -2780.68 -108.068 -259.364 -33.2723 -2930.99 114.157 -207.853 155.904 -1819.34 ENERGY: 193 2472.5089 5386.2011 6547.9553 32.5100 -88845.2049 103.1221 0.0000 0.0000 0.0000 -74302.9076 0.0000 -74302.9076 -74302.9076 0.0000 -2520.9277 -2510.3333 369451.9076 -2520.9277 -2510.3333 PRESSURE: 194 -2839.22 -62.523 -290.253 -62.523 -3005.69 93.713 -290.253 93.713 -2010.93 GPRESSURE: 194 -2765.76 -97.5147 -294.907 -36.8895 -3046.77 92.6621 -241.338 132.81 -1900 ENERGY: 194 2649.7668 5358.6586 6542.5879 40.3116 -88957.5653 84.4414 0.0000 0.0000 0.0000 -74281.7990 0.0000 -74281.7990 -74281.7990 0.0000 -2618.6137 -2570.8445 369451.9076 -2618.6137 -2570.8445 LINE MINIMIZER BRACKET: DX 0.000404212 0.000808424 DU -184.26 21.1086 DUDX -618397 -293948 344996 PRESSURE: 195 -2818.52 -76.4687 -268.693 -76.4687 -2922.04 117.069 -268.693 117.069 -1937.55 GPRESSURE: 195 -2774.69 -100.192 -275.409 -32.9184 -2984.21 105.692 -222.772 146.336 -1853.27 ENERGY: 195 2509.1406 5360.4835 6545.0383 35.0435 -88896.7630 89.7745 0.0000 0.0000 0.0000 -74357.2825 0.0000 -74357.2825 -74357.2825 0.0000 -2559.3685 -2537.3881 369451.9076 -2559.3685 -2537.3881 LINE MINIMIZER BRACKET: DX 0.000371236 0.000437188 DU -54.3749 75.4835 DUDX -293948 488.646 344996 LINE MINIMIZER REDUCING GRADIENT FROM 1.06669e+06 TO 1066.69 PRESSURE: 196 -2806.62 -65.5469 -255.054 -65.5469 -2908.28 129.918 -255.054 129.918 -1921.53 GPRESSURE: 196 -2764.03 -96.3693 -270.244 -30.6029 -2975.62 112.878 -216.104 154.602 -1859 ENERGY: 196 2461.1970 5308.8718 6540.7043 32.5071 -88951.5820 68.4940 0.0000 0.0000 0.0000 -74539.8079 0.0000 -74539.8079 -74539.8079 0.0000 -2545.4772 -2532.8860 369451.9076 -2545.4772 -2532.8860 PRESSURE: 197 -2801.81 -56.6016 -243.839 -56.6016 -2900.28 138.965 -243.839 138.965 -1914.93 GPRESSURE: 197 -2755.26 -94.9194 -265.781 -30.3288 -2968.84 116.261 -210.372 159.922 -1869.05 ENERGY: 197 2454.5124 5271.1338 6537.0294 30.7591 -89006.5166 51.1481 0.0000 0.0000 0.0000 -74661.9338 0.0000 -74661.9338 -74661.9338 0.0000 -2539.0077 -2531.0489 369451.9076 -2539.0077 -2531.0489 PRESSURE: 198 -2813.55 -44.3076 -228.74 -44.3076 -2902.89 146.222 -228.74 146.222 -1930.27 GPRESSURE: 198 -2744.69 -98.5211 -258.718 -34.909 -2962.42 112.989 -202.229 162.603 -1902.47 ENERGY: 198 2563.5482 5235.9033 6530.9840 28.6782 -89116.6127 27.2215 0.0000 0.0000 0.0000 -74730.2775 0.0000 -74730.2775 -74730.2775 0.0000 -2548.9035 -2536.5261 369451.9076 -2548.9035 -2536.5261 PRESSURE: 199 -2906.4 -37.5549 -220.803 -37.5549 -2985.88 121.604 -220.803 121.604 -2074.47 GPRESSURE: 199 -2740.42 -133.795 -269.57 -64.6457 -2982.34 91.6752 -199.909 140.346 -2026.99 ENERGY: 199 3254.9345 5309.5644 6519.4250 27.4925 -89337.7624 26.8504 0.0000 0.0000 0.0000 -74199.4956 0.0000 -74199.4956 -74199.4956 0.0000 -2655.5833 -2583.2501 369451.9076 -2655.5833 -2583.2501 LINE MINIMIZER BRACKET: DX 0.000481636 0.000963271 DU -68.3437 530.782 DUDX -383270 95580 1.01e+06 PRESSURE: 200 -2808.99 -46.1833 -230.983 -46.1833 -2900.33 145.873 -230.983 145.873 -1924.06 GPRESSURE: 200 -2746.04 -97.1024 -259.976 -33.486 -2962.89 114.534 -203.443 162.853 -1894.25 TIMING: 200 CPU: 2.68945, 0.0115285/step Wall: 2.68944, 0.0115285/step, 0.0121689 hours remaining, 3377.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 200 2528.6186 5238.8135 6532.1333 28.9862 -89094.4409 30.9102 0.0000 0.0000 0.0000 -74734.9791 0.0000 -74734.9791 -74734.9791 0.0000 -2544.4620 -2534.3915 369451.9076 -2544.4620 -2534.3915 LINE MINIMIZER BRACKET: DX 0.000384712 9.69237e-05 DU -73.0453 4.70153 DUDX -383270 1297.62 95580 PRESSURE: 201 -2807.48 -46.9869 -231.99 -46.9869 -2899.62 145.578 -231.99 145.578 -1922.07 GPRESSURE: 201 -2746.68 -96.6129 -260.501 -32.9663 -2963.2 115.041 -203.997 162.841 -1891.24 ENERGY: 201 2516.5568 5240.5390 6532.5924 29.1217 -89085.6588 32.5319 0.0000 0.0000 0.0000 -74734.3170 0.0000 -74734.3170 -74734.3170 0.0000 -2543.0570 -2533.7078 369451.9076 -2543.0570 -2533.7078 LINE MINIMIZER BRACKET: DX 3.84712e-05 9.69237e-05 DU -0.66206 4.70153 DUDX -36439.3 1297.62 95580 PRESSURE: 202 -2808.84 -46.2621 -231.083 -46.2621 -2900.27 145.843 -231.083 145.843 -1923.86 GPRESSURE: 202 -2746.1 -97.0512 -260.029 -33.4333 -2962.92 114.583 -203.499 162.85 -1893.95 ENERGY: 202 2527.3663 5238.9713 6532.1791 28.9994 -89093.5700 31.0683 0.0000 0.0000 0.0000 -74734.9855 0.0000 -74734.9855 -74734.9855 0.0000 -2544.3204 -2534.3270 369451.9076 -2544.3204 -2534.3270 LINE MINIMIZER BRACKET: DX 3.46241e-05 3.84712e-06 DU -0.668484 0.00642428 DUDX -36439.3 -2468.23 1297.62 PRESSURE: 203 -2808.88 -46.2381 -231.053 -46.2381 -2900.28 145.85 -231.053 145.85 -1923.92 GPRESSURE: 203 -2746.08 -97.0661 -260.013 -33.4485 -2962.91 114.567 -203.482 162.849 -1894.04 ENERGY: 203 2527.7387 5238.9239 6532.1655 28.9955 -89093.8288 31.0211 0.0000 0.0000 0.0000 -74734.9842 0.0000 -74734.9842 -74734.9842 0.0000 -2544.3614 -2534.3451 369451.9076 -2544.3614 -2534.3451 LINE MINIMIZER BRACKET: DX 3.46241e-05 1.14733e-06 DU -0.668484 0.00130225 DUDX -36439.3 -2468.23 -1344.96 PRESSURE: 204 -2808.84 -46.2621 -231.083 -46.2621 -2900.27 145.843 -231.083 145.843 -1923.86 GPRESSURE: 204 -2746.1 -97.0512 -260.029 -33.4333 -2962.92 114.583 -203.499 162.85 -1893.95 ENERGY: 204 2527.3663 5238.9713 6532.1791 28.9994 -89093.5700 31.0683 0.0000 0.0000 0.0000 -74734.9855 0.0000 -74734.9855 -74734.9855 0.0000 -2544.3204 -2534.3270 369451.9076 -2544.3204 -2534.3270 LINE MINIMIZER REDUCING GRADIENT FROM 941509 TO 941.509 PRESSURE: 205 -2797.3 -28.8882 -228.772 -28.8882 -2934.78 142.922 -228.772 142.922 -1962.18 GPRESSURE: 205 -2765.12 -90.1352 -271.859 -21.3193 -3024.33 111.135 -217.31 162.762 -1966.97 ENERGY: 205 2469.7787 5154.3628 6524.6803 29.5739 -89205.5228 7.9394 0.0000 0.0000 0.0000 -75019.1877 0.0000 -75019.1877 -75019.1877 0.0000 -2564.7532 -2585.4737 369451.9076 -2564.7532 -2585.4737 PRESSURE: 206 -2807.26 -8.1984 -230.057 -8.1984 -2986.24 141.302 -230.057 141.302 -2014.76 GPRESSURE: 206 -2786.48 -79.6637 -285.812 -4.62682 -3089.24 108.259 -231.77 166.965 -2034.91 ENERGY: 206 2467.4113 5105.7240 6517.5473 31.0226 -89318.0168 -2.6286 0.0000 0.0000 0.0000 -75198.9402 0.0000 -75198.9402 -75198.9402 0.0000 -2602.7529 -2636.8766 369451.9076 -2602.7529 -2636.8766 PRESSURE: 207 -2866.72 53.9877 -249.758 53.9877 -3106.41 150.199 -249.758 150.199 -2093.64 GPRESSURE: 207 -2788.99 -46.6706 -317.015 59.7895 -3209.73 98.5484 -258.912 231.621 -2021.12 ENERGY: 207 2631.3188 5117.0104 6505.6642 36.6889 -89544.0887 69.5263 0.0000 0.0000 0.0000 -75183.8800 0.0000 -75183.8800 -75183.8800 0.0000 -2688.9231 -2673.2816 369451.9076 -2688.9231 -2673.2816 LINE MINIMIZER BRACKET: DX 0.000430696 0.000861392 DU -179.752 15.0601 DUDX -540815 -289682 392254 PRESSURE: 208 -2831.55 17.0963 -236.551 17.0963 -3043.81 141.979 -236.551 141.979 -2068.88 GPRESSURE: 208 -2800.57 -65.9948 -302.813 18.9476 -3150.17 103.439 -247.141 180.548 -2078 ENERGY: 208 2516.0637 5093.2664 6511.4305 33.2356 -89424.4185 7.3892 0.0000 0.0000 0.0000 -75263.0332 0.0000 -75263.0332 -75263.0332 0.0000 -2648.0768 -2676.2450 369451.9076 -2648.0768 -2676.2450 LINE MINIMIZER BRACKET: DX 0.000406181 0.000455211 DU -64.093 79.1531 DUDX -289682 -17061 392254 PRESSURE: 209 -2834.86 20.3763 -237.642 20.3763 -3050.45 142.282 -237.642 142.282 -2074.26 GPRESSURE: 209 -2801.17 -64.252 -304.817 22.2392 -3156.78 102.696 -248.872 183.222 -2079.67 ENERGY: 209 2524.6538 5093.8688 6510.7967 33.5352 -89436.3898 10.4789 0.0000 0.0000 0.0000 -75263.0564 0.0000 -75263.0564 -75263.0564 0.0000 -2653.1884 -2679.2082 369451.9076 -2653.1884 -2679.2082 LINE MINIMIZER BRACKET: DX 4.55211e-05 0.00040969 DU -0.0232729 79.1764 DUDX -17061 17399.4 392254 LINE MINIMIZER REDUCING GRADIENT FROM 1.08318e+06 TO 1083.18 PRESSURE: 210 -2893.44 36.2606 -207.973 36.2606 -3103.37 137.867 -207.973 137.867 -2057.73 GPRESSURE: 210 -2853.33 -52.5972 -255.72 29.4725 -3216.46 109.476 -199.775 212.373 -2002.56 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 210 2470.4473 5057.4818 6503.8991 32.5006 -89568.5585 36.8280 0.0000 0.0000 0.0000 -75467.4016 0.0000 -75467.4016 -75467.4016 0.0000 -2684.8481 -2690.7844 369451.9076 -2684.8481 -2690.7844 PRESSURE: 211 -2971.09 57.9784 -133.739 57.9784 -3172.47 159.883 -133.739 159.883 -1920.86 GPRESSURE: 211 -2885.87 -12.5586 -103.291 51.2012 -3262.6 176.692 -39.9371 325.499 -1612.18 ENERGY: 211 2476.5012 5047.7775 6497.6074 31.7022 -89701.0882 138.7809 0.0000 0.0000 0.0000 -75508.7189 0.0000 -75508.7189 -75508.7189 0.0000 -2688.1392 -2586.8825 369451.9076 -2688.1392 -2586.8825 PRESSURE: 212 -3226.77 106.606 244.226 106.606 -3352.24 524.396 244.226 524.396 1091.67 GPRESSURE: 212 -2881.36 188.106 737.261 242.307 -3192.93 1077.68 1915.4 2070.06 5697.83 ENERGY: 212 2687.0579 5105.1948 6487.2905 30.8009 -89967.5825 1606.9602 0.0000 0.0000 0.0000 -74050.2780 0.0000 -74050.2780 -74050.2780 0.0000 -1829.1123 -125.4854 369451.9076 -1829.1123 -125.4854 LINE MINIMIZER BRACKET: DX 0.00034051 0.000681019 DU -41.3173 1458.44 DUDX -401965 234128 5.59923e+06 PRESSURE: 213 -2943.73 49.9019 -166.46 49.9019 -3147.89 147.53 -166.46 147.53 -1993.15 GPRESSURE: 213 -2879.03 -30.6731 -172.178 41.1252 -3250.02 142.549 -114.967 271.236 -1806.91 ENERGY: 213 2467.5988 5048.0969 6499.6096 31.9393 -89657.4080 90.5644 0.0000 0.0000 0.0000 -75519.5990 0.0000 -75519.5990 -75519.5990 0.0000 -2694.9250 -2645.3205 369451.9076 -2694.9250 -2645.3205 LINE MINIMIZER BRACKET: DX 0.000228372 0.000112138 DU -52.1974 10.88 DUDX -401965 -28525.7 234128 PRESSURE: 214 -2946.79 50.7742 -163.235 50.7742 -3150.59 148.604 -163.235 148.604 -1986.76 GPRESSURE: 214 -2880.08 -28.896 -165.466 42.093 -3251.6 145.66 -107.869 276.287 -1789.15 ENERGY: 214 2468.2628 5047.9196 6499.3786 31.9111 -89662.3759 95.1037 0.0000 0.0000 0.0000 -75519.8001 0.0000 -75519.8001 -75519.8001 0.0000 -2694.7122 -2640.2779 369451.9076 -2694.7122 -2640.2779 LINE MINIMIZER BRACKET: DX 1.27393e-05 9.93988e-05 DU -0.201139 11.0812 DUDX -28525.7 -2122.9 234128 PRESSURE: 215 -2949.17 51.4502 -160.627 51.4502 -3152.74 149.501 -160.627 149.501 -1981.49 GPRESSURE: 215 -2880.84 -27.4762 -160.034 42.8645 -3252.84 148.218 -102.091 280.41 -1774.61 ENERGY: 215 2468.8424 5047.8064 6499.1989 31.8893 -89666.2570 98.7949 0.0000 0.0000 0.0000 -75519.7251 0.0000 -75519.7251 -75519.7251 0.0000 -2694.4660 -2636.0969 369451.9076 -2694.4660 -2636.0969 LINE MINIMIZER BRACKET: DX 1.27393e-05 9.93988e-06 DU -0.201139 0.0750522 DUDX -28525.7 -2122.9 19025.9 PRESSURE: 216 -2947.05 50.8528 -162.956 50.8528 -3150.83 148.7 -162.956 148.7 -1986.19 GPRESSURE: 216 -2880.17 -28.7375 -164.881 42.1809 -3251.74 145.935 -107.249 276.731 -1787.59 ENERGY: 216 2468.3238 5047.9061 6499.3588 31.9087 -89662.8020 95.5022 0.0000 0.0000 0.0000 -75519.8025 0.0000 -75519.8025 -75519.8025 0.0000 -2694.6893 -2639.8305 369451.9076 -2694.6893 -2639.8305 LINE MINIMIZER BRACKET: DX 1.09068e-06 8.8492e-06 DU -0.00233029 0.0773825 DUDX -2122.9 173.846 19025.9 LINE MINIMIZER REDUCING GRADIENT FROM 2.09169e+06 TO 2091.69 PRESSURE: 217 -3136.88 49.2241 -157.891 49.2241 -3301.23 134.156 -157.891 134.156 -2113.52 GPRESSURE: 217 -3061.8 -38.9001 -187.374 4.12881 -3370.9 135.438 -123.024 231.575 -1960.44 ENERGY: 217 2518.1377 5042.4165 6491.8484 29.7310 -89848.5437 49.1468 0.0000 0.0000 0.0000 -75717.2632 0.0000 -75717.2632 -75717.2632 0.0000 -2850.5426 -2797.7152 369451.9076 -2850.5426 -2797.7152 PRESSURE: 218 -3341.51 67.6376 -136.456 67.6376 -3483.37 139.911 -136.456 139.911 -2258.33 GPRESSURE: 218 -3208.76 -23.9061 -159.539 -4.05117 -3480.36 179.691 -103.391 203.35 -2074.59 ENERGY: 218 2691.6253 5083.9458 6486.0128 28.5517 -90035.0295 46.9063 0.0000 0.0000 0.0000 -75697.9877 0.0000 -75697.9877 -75697.9877 0.0000 -3027.7372 -2921.2353 369451.9076 -3027.7372 -2921.2353 LINE MINIMIZER BRACKET: DX 0.000278668 0.000278668 DU -197.461 19.2755 DUDX -2.09169e+06 -355146 547582 PRESSURE: 219 -3221.21 54.2205 -151.586 54.2205 -3374.91 131.984 -151.586 131.984 -2178.87 GPRESSURE: 219 -3128.24 -35.4544 -182.467 -3.39761 -3418.48 144.455 -120.349 215.852 -2025.72 ENERGY: 219 2576.0305 5053.7605 6489.1790 29.1240 -89926.5289 39.1130 0.0000 0.0000 0.0000 -75739.3220 0.0000 -75739.3220 -75739.3220 0.0000 -2924.9935 -2857.4831 369451.9076 -2924.9935 -2857.4831 LINE MINIMIZER BRACKET: DX 0.000116621 0.000162048 DU -22.0587 41.3343 DUDX -355146 -15471.9 547582 PRESSURE: 220 -3233.06 55.2318 -150.461 55.2318 -3385.53 132.077 -150.461 132.077 -2187.82 GPRESSURE: 220 -3136.9 -34.6285 -181.076 -3.97603 -3424.95 146.598 -119.431 214.033 -2033.41 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 220 2585.7710 5056.0071 6488.8334 29.0529 -89937.3776 38.5436 0.0000 0.0000 0.0000 -75739.1697 0.0000 -75739.1697 -75739.1697 0.0000 -2935.4715 -2865.0897 369451.9076 -2935.4715 -2865.0897 LINE MINIMIZER BRACKET: DX 0.000116621 1.62048e-05 DU -22.0587 0.152282 DUDX -355146 -15471.9 35271.5 PRESSURE: 221 -3224.89 54.5191 -151.232 54.5191 -3378.21 132.01 -151.232 132.01 -2181.67 GPRESSURE: 221 -3130.95 -35.2141 -182.042 -3.59848 -3420.51 145.107 -120.066 215.285 -2028.17 ENERGY: 221 2579.0165 5054.4414 6489.0708 29.1015 -89929.9068 38.9104 0.0000 0.0000 0.0000 -75739.3661 0.0000 -75739.3661 -75739.3661 0.0000 -2928.2560 -2859.8752 369451.9076 -2928.2560 -2859.8752 LINE MINIMIZER BRACKET: DX 5.04074e-06 1.1164e-05 DU -0.0441574 0.196439 DUDX -15471.9 206.56 35271.5 LINE MINIMIZER REDUCING GRADIENT FROM 1.53343e+06 TO 1533.43 PRESSURE: 222 -3284.24 55.0012 -157.611 55.0012 -3455.12 130.347 -157.611 130.347 -2267.73 GPRESSURE: 222 -3174.66 -36.4779 -191.766 -10.4365 -3473.53 151.565 -138.686 187.906 -2147.75 ENERGY: 222 2568.5416 5056.3278 6486.1847 28.5690 -90014.2168 12.8115 0.0000 0.0000 0.0000 -75861.7821 0.0000 -75861.7821 -75861.7821 0.0000 -3002.3650 -2931.9802 369451.9076 -3002.3650 -2931.9802 PRESSURE: 223 -3344.86 57.8057 -158.011 57.8057 -3536.71 134.742 -158.011 134.742 -2332.77 GPRESSURE: 223 -3208.69 -33.4904 -187.02 -11.954 -3522.86 170.465 -142.375 172.411 -2213.93 ENERGY: 223 2567.7172 5066.1942 6483.5692 28.1312 -90098.8406 5.8139 0.0000 0.0000 0.0000 -75947.4149 0.0000 -75947.4149 -75947.4149 0.0000 -3071.4484 -2981.8253 369451.9076 -3071.4484 -2981.8253 PRESSURE: 224 -3470.49 67.2261 -154.645 67.2261 -3711.64 152.938 -154.645 152.938 -2399.84 GPRESSURE: 224 -3253.46 -20.8271 -162.119 -5.55137 -3611.87 227.434 -129.994 155.067 -2216.14 ENERGY: 224 2598.0148 5107.3264 6478.9722 27.5335 -90268.5381 49.1466 0.0000 0.0000 0.0000 -76007.5446 0.0000 -76007.5446 -76007.5446 0.0000 -3193.9891 -3027.1548 369451.9076 -3193.9891 -3027.1548 PRESSURE: 225 -3419.96 300.539 -446.192 300.539 -3822.15 81.1074 -446.192 81.1074 -1836.52 GPRESSURE: 225 -2936.92 209.36 -540.026 254.702 -3478.9 223.934 -321.561 -48.6965 -1008.15 ENERGY: 225 2834.5338 5254.1042 6470.5516 27.4084 -90610.4637 831.5565 0.0000 0.0000 0.0000 -75192.3092 0.0000 -75192.3092 -75192.3092 0.0000 -3026.2099 -2474.6572 369451.9076 -3026.2099 -2474.6572 LINE MINIMIZER BRACKET: DX 0.000302898 0.000605797 DU -60.1297 815.235 DUDX -447827 79454.3 3.78434e+06 PRESSURE: 226 -3452.48 65.4499 -154.736 65.4499 -3686.11 149.934 -154.736 149.934 -2396.71 GPRESSURE: 226 -3249.17 -23.1694 -165.821 -7.32984 -3600.21 218.177 -132.375 157.448 -2227.42 ENERGY: 226 2590.7738 5099.8875 6479.5913 27.5966 -90244.2353 37.3457 0.0000 0.0000 0.0000 -76009.0404 0.0000 -76009.0404 -76009.0404 0.0000 -3178.4313 -3025.5984 369451.9076 -3178.4313 -3025.5984 LINE MINIMIZER BRACKET: DX 0.000259608 4.32901e-05 DU -61.6255 1.49583 DUDX -447827 -9237.76 79454.3 PRESSURE: 227 -3454.41 65.6254 -154.706 65.6254 -3688.83 150.246 -154.706 150.246 -2397.16 GPRESSURE: 227 -3249.68 -22.9338 -165.415 -7.16155 -3601.49 219.138 -132.118 157.203 -2226.44 ENERGY: 227 2591.4879 5100.6495 6479.5256 27.5896 -90246.8140 38.4835 0.0000 0.0000 0.0000 -76009.0779 0.0000 -76009.0779 -76009.0779 0.0000 -3180.1341 -3025.8724 369451.9076 -3180.1341 -3025.8724 LINE MINIMIZER BRACKET: DX 4.56602e-06 3.87241e-05 DU -0.037548 1.53337 DUDX -9237.76 -214.422 79454.3 LINE MINIMIZER REDUCING GRADIENT FROM 1.41659e+06 TO 1416.59 PRESSURE: 228 -3518.06 55.2984 -177.284 55.2984 -3813.16 106.724 -177.284 106.724 -2550.84 GPRESSURE: 228 -3267.18 -18.5774 -187.382 -16.8343 -3665.99 157.563 -164.797 104.122 -2411.43 ENERGY: 228 2586.1841 5121.8089 6474.6812 27.4333 -90401.7280 13.4348 0.0000 0.0000 0.0000 -76178.1856 0.0000 -76178.1856 -76178.1856 0.0000 -3294.0196 -3114.8665 369451.9076 -3294.0196 -3114.8665 PRESSURE: 229 -3586.36 70.5475 -184.488 70.5475 -3895.48 84.9933 -184.488 84.9933 -2711.46 GPRESSURE: 229 -3258.68 23.0656 -182.109 3.03795 -3640.66 130.983 -178.259 68.5654 -2563.73 ENERGY: 229 2641.3554 5164.8988 6470.4579 27.4253 -90557.5728 50.1982 0.0000 0.0000 0.0000 -76203.2372 0.0000 -76203.2372 -76203.2372 0.0000 -3397.7681 -3154.3551 369451.9076 -3397.7681 -3154.3551 PRESSURE: 230 -2832.29 2055.32 583.178 2055.32 6067.97 1839.86 583.178 1839.86 -991.422 GPRESSURE: 230 -2573.23 5443.3 352.927 1726.74 18033.9 2004.89 145.916 5229.94 -2163.2 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 230 2950.0117 5303.2825 6461.1430 27.9048 -90871.5158 6034.6473 0.0000 0.0000 0.0000 -70094.5265 0.0000 -70094.5265 -70094.5265 0.0000 748.0860 4432.4937 369451.9076 748.0860 4432.4937 LINE MINIMIZER BRACKET: DX 0.000275826 0.000551653 DU -25.0516 6108.71 DUDX -378383 291030 6.72677e+07 PRESSURE: 231 -3561.65 59.2303 -184.261 59.2303 -3878.07 89.6011 -184.261 89.6011 -2649.87 GPRESSURE: 231 -3267.23 -1.76889 -188.33 -10.5513 -3675.85 135.046 -175.93 79.2045 -2509.02 ENERGY: 231 2613.1083 5146.2121 6472.0534 27.4102 -90498.1124 24.0407 0.0000 0.0000 0.0000 -76215.2878 0.0000 -76215.2878 -76215.2878 0.0000 -3363.1954 -3150.6978 369451.9076 -3363.1954 -3150.6978 LINE MINIMIZER BRACKET: DX 0.000170716 0.000105111 DU -37.1022 12.0506 DUDX -378383 -35657.5 291030 PRESSURE: 232 -3564.78 60.0743 -184.458 60.0743 -3881.55 88.7735 -184.458 88.7735 -2657.22 GPRESSURE: 232 -3266.68 0.325804 -187.893 -9.47251 -3674.2 134.067 -176.382 77.7155 -2515.76 ENERGY: 232 2615.9880 5148.2884 6471.8653 27.4108 -90505.1725 26.0693 0.0000 0.0000 0.0000 -76215.5507 0.0000 -76215.5507 -76215.5507 0.0000 -3367.8506 -3152.2103 369451.9076 -3367.8506 -3152.2103 LINE MINIMIZER BRACKET: DX 1.2468e-05 9.26427e-05 DU -0.262903 12.3135 DUDX -35657.5 -4169.39 291030 PRESSURE: 233 -3567.08 60.7771 -184.585 60.7771 -3883.93 88.1832 -184.585 88.1832 -2662.68 GPRESSURE: 233 -3266.19 2.00449 -187.53 -8.58761 -3672.61 133.394 -176.701 76.6233 -2520.72 ENERGY: 233 2618.2093 5149.8560 6471.7255 27.4114 -90510.4072 27.7304 0.0000 0.0000 0.0000 -76215.4746 0.0000 -76215.4746 -76215.4746 0.0000 -3371.2281 -3153.1743 369451.9076 -3371.2281 -3153.1743 LINE MINIMIZER BRACKET: DX 1.2468e-05 9.26427e-06 DU -0.262903 0.0761009 DUDX -35657.5 -4169.39 20192.4 PRESSURE: 234 -3565.18 60.1866 -184.486 60.1866 -3881.97 88.6764 -184.486 88.6764 -2658.13 GPRESSURE: 234 -3266.61 0.598953 -187.84 -9.32964 -3673.96 133.954 -176.443 77.5346 -2516.59 ENERGY: 234 2616.3571 5148.5508 6471.8417 27.4109 -90506.0555 26.3395 0.0000 0.0000 0.0000 -76215.5555 0.0000 -76215.5555 -76215.5555 0.0000 -3368.4254 -3152.3836 369451.9076 -3368.4254 -3152.3836 LINE MINIMIZER BRACKET: DX 1.55955e-06 7.70472e-06 DU -0.00478504 0.0808859 DUDX -4169.39 -127.603 20192.4 LINE MINIMIZER REDUCING GRADIENT FROM 1.00205e+06 TO 1002.05 PRESSURE: 235 -3561.34 84.1434 -165.332 84.1434 -3767.62 85.1042 -165.332 85.1042 -2735.94 GPRESSURE: 235 -3265.85 67.098 -162.447 15.4656 -3475.28 131.185 -175.997 59.1522 -2643.52 ENERGY: 235 2587.3026 5148.7820 6467.5366 27.4133 -90629.0114 84.3494 0.0000 0.0000 0.0000 -76313.6275 0.0000 -76313.6275 -76313.6275 0.0000 -3354.9657 -3128.2187 369451.9076 -3354.9657 -3128.2187 PRESSURE: 236 -3510.49 241.357 -123.015 241.357 -2993.02 169.782 -123.015 169.782 -2676.66 GPRESSURE: 236 -3211.72 442.63 -107.47 134.931 -2049.39 253.008 -192.248 169.365 -2669.18 ENERGY: 236 2602.4480 5150.9609 6463.2170 27.5383 -90752.5204 549.3213 0.0000 0.0000 0.0000 -75959.0350 0.0000 -75959.0350 -75959.0350 0.0000 -3060.0565 -2643.4320 369451.9076 -3060.0565 -2643.4320 LINE MINIMIZER BRACKET: DX 0.000284717 0.000284717 DU -98.072 354.592 DUDX -1.00205e+06 95192.5 3.28271e+06 PRESSURE: 237 -3562.41 78.0223 -168.126 78.0223 -3793.15 83.296 -168.126 83.296 -2731.02 GPRESSURE: 237 -3267.48 53.0453 -166.489 9.72379 -3520.24 127.653 -176.274 59.5531 -2634 ENERGY: 237 2588.4118 5148.5206 6468.0166 27.4072 -90615.6674 68.7624 0.0000 0.0000 0.0000 -76314.5487 0.0000 -76314.5487 -76314.5487 0.0000 -3362.1895 -3140.5714 369451.9076 -3362.1895 -3140.5714 LINE MINIMIZER BRACKET: DX 0.000253894 3.08235e-05 DU -98.9932 0.921249 DUDX -1.00205e+06 -31992.1 95192.5 PRESSURE: 238 -3562.15 79.4895 -167.425 79.4895 -3787.06 83.6978 -167.425 83.6978 -2732.38 GPRESSURE: 238 -3267.1 56.4304 -165.479 11.1157 -3509.52 128.452 -176.198 59.3894 -2636.54 ENERGY: 238 2588.0761 5148.5835 6467.8930 27.4087 -90619.1127 72.4731 0.0000 0.0000 0.0000 -76314.6783 0.0000 -76314.6783 -76314.6783 0.0000 -3360.5304 -3137.7198 369451.9076 -3360.5304 -3137.7198 LINE MINIMIZER BRACKET: DX 7.96792e-06 2.28556e-05 DU -0.129571 1.05082 DUDX -31992.1 -855.216 95192.5 LINE MINIMIZER REDUCING GRADIENT FROM 1.10646e+06 TO 1106.46 PRESSURE: 239 -3553.88 70.446 -159.796 70.446 -3727.13 87.0843 -159.796 87.0843 -2736.13 GPRESSURE: 239 -3279.45 60.5929 -154.202 -5.89958 -3435.36 125.205 -178.715 46.7757 -2669.74 ENERGY: 239 2571.4624 5140.8338 6465.2832 27.3453 -90679.3744 97.8228 0.0000 0.0000 0.0000 -76376.6269 0.0000 -76376.6269 -76376.6269 0.0000 -3339.0483 -3128.1820 369451.9076 -3339.0483 -3128.1820 PRESSURE: 240 -3546.84 61.2969 -153.828 61.2969 -3651.31 97.1779 -153.828 97.1779 -2722.08 GPRESSURE: 240 -3287.84 75.1672 -142.454 -32.9541 -3319.57 123.239 -193.41 39.431 -2683.44 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 240 2572.8716 5131.8517 6462.8139 27.3137 -90739.7428 147.9017 0.0000 0.0000 0.0000 -76396.9901 0.0000 -76396.9901 -76396.9901 0.0000 -3306.7446 -3096.9493 369451.9076 -3306.7446 -3096.9493 PRESSURE: 241 -3527.55 25.2467 -161.199 25.2467 -3324.99 140.044 -161.199 140.044 -2615.08 GPRESSURE: 241 -3243.82 62.0285 -134.203 -186.014 -2659.01 91.6821 -285.867 -30.5839 -2648.5 ENERGY: 241 2633.3327 5113.3644 6457.4535 27.3474 -90861.0731 394.1424 0.0000 0.0000 0.0000 -76235.4327 0.0000 -76235.4327 -76235.4327 0.0000 -3155.8737 -2850.4447 369451.9076 -3155.8737 -2850.4447 LINE MINIMIZER BRACKET: DX 0.000116985 0.000233969 DU -20.3632 161.557 DUDX -357654 24059.2 1.64076e+06 PRESSURE: 242 -3547.58 62.2846 -154.337 62.2846 -3660.07 95.7949 -154.337 95.7949 -2724.41 GPRESSURE: 242 -3287.58 73.8984 -143.528 -29.6 -3333.88 123.518 -191.137 39.7571 -2683.01 ENERGY: 242 2571.8952 5132.9257 6463.0663 27.3155 -90733.6971 141.4806 0.0000 0.0000 0.0000 -76397.0138 0.0000 -76397.0138 -76397.0138 0.0000 -3310.6839 -3101.4888 369451.9076 -3310.6839 -3101.4888 LINE MINIMIZER BRACKET: DX 0.000105286 1.16985e-05 DU -20.3869 0.0236868 DUDX -357654 -19838.6 24059.2 PRESSURE: 243 -3547.24 61.835 -154.1 61.835 -3656.14 96.4127 -154.1 96.4127 -2723.39 GPRESSURE: 243 -3287.71 74.4954 -143.031 -31.105 -3327.49 123.397 -192.144 39.6169 -2683.24 ENERGY: 243 2572.3148 5132.4424 6462.9524 27.3146 -90736.4432 144.3489 0.0000 0.0000 0.0000 -76397.0701 0.0000 -76397.0701 -76397.0701 0.0000 -3308.9241 -3099.4808 369451.9076 -3308.9241 -3099.4808 LINE MINIMIZER BRACKET: DX 5.30753e-06 6.39093e-06 DU -0.0562818 0.0799685 DUDX -19838.6 -203.196 24059.2 LINE MINIMIZER REDUCING GRADIENT FROM 1.63624e+06 TO 1636.24 PRESSURE: 244 -3537.56 22.5054 -156.6 22.5054 -3649.77 103.668 -156.6 103.668 -2704.89 GPRESSURE: 244 -3294.08 19.3828 -138.923 -99.4348 -3313.34 100.199 -211.655 19.8142 -2693.44 ENERGY: 244 2585.9648 5108.9071 6459.2582 27.1893 -90810.3744 162.2150 0.0000 0.0000 0.0000 -76466.8400 0.0000 -76466.8400 -76466.8400 0.0000 -3297.4080 -3100.2854 369451.9076 -3297.4080 -3100.2854 PRESSURE: 245 -3522.23 -15.3752 -161.718 -15.3752 -3528.64 108.005 -161.718 108.005 -2681.31 GPRESSURE: 245 -3272.67 -44.8393 -131.573 -199.205 -3005.75 62.5338 -230.089 -19.1811 -2696.02 ENERGY: 245 2631.1539 5092.3469 6455.5566 27.1039 -90884.5556 251.9951 0.0000 0.0000 0.0000 -76426.3993 0.0000 -76426.3993 -76426.3993 0.0000 -3244.0592 -2991.4781 369451.9076 -3244.0592 -2991.4781 LINE MINIMIZER BRACKET: DX 9.05487e-05 9.05487e-05 DU -69.7699 40.4407 DUDX -1.63624e+06 -231301 1.22864e+06 PRESSURE: 246 -3535.44 16.4807 -157.29 16.4807 -3639.45 104.931 -157.29 104.931 -2700.94 GPRESSURE: 246 -3292.51 9.96122 -137.989 -112.563 -3287.7 95.7121 -214.942 14.7095 -2694.21 ENERGY: 246 2591.4445 5105.4599 6458.6217 27.1719 -90822.9745 171.4976 0.0000 0.0000 0.0000 -76468.7789 0.0000 -76468.7789 -76468.7789 0.0000 -3291.9416 -3091.4753 369451.9076 -3291.9416 -3091.4753 LINE MINIMIZER BRACKET: DX 1.54473e-05 7.51014e-05 DU -1.93891 42.3796 DUDX -231301 -22177.9 1.22864e+06 PRESSURE: 247 -3534.34 13.5478 -157.646 13.5478 -3633.24 105.535 -157.646 105.535 -2699 GPRESSURE: 247 -3291.47 5.2941 -137.489 -119.327 -3272.07 93.3835 -216.53 12.0735 -2694.55 ENERGY: 247 2594.4403 5103.8688 6458.3128 27.1639 -90829.1343 176.7860 0.0000 0.0000 0.0000 -76468.5625 0.0000 -76468.5625 -76468.5625 0.0000 -3288.8622 -3086.0308 369451.9076 -3288.8622 -3086.0308 LINE MINIMIZER BRACKET: DX 1.54473e-05 7.51014e-06 DU -1.93891 0.216441 DUDX -231301 -22177.9 84139.4 PRESSURE: 248 -3535.2 15.8489 -157.369 15.8489 -3638.16 105.059 -157.369 105.059 -2700.51 GPRESSURE: 248 -3292.3 8.95832 -137.886 -114.006 -3284.48 95.211 -215.29 14.1411 -2694.29 ENERGY: 248 2592.0775 5105.1091 6458.5545 27.1701 -90824.3077 172.6030 0.0000 0.0000 0.0000 -76468.7935 0.0000 -76468.7935 -76468.7935 0.0000 -3291.2915 -3090.3533 369451.9076 -3291.2915 -3090.3533 LINE MINIMIZER BRACKET: DX 1.63301e-06 5.87713e-06 DU -0.0146362 0.231077 DUDX -22177.9 676.186 84139.4 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 1.96651e+06 TO 1966.51 PRESSURE: 249 -3544.99 -6.28918 -155.711 -6.28918 -3836.58 61.5414 -155.711 61.5414 -2780.83 GPRESSURE: 249 -3373.39 -16.0648 -141.121 -49.4895 -3711.56 81.3696 -160.319 41.2764 -2756.32 ENERGY: 249 2544.1710 5051.8336 6457.4687 26.8115 -90839.3819 2.2382 0.0000 0.0000 0.0000 -76756.8588 0.0000 -76756.8588 -76756.8588 0.0000 -3387.4639 -3280.4232 369451.9076 -3387.4639 -3280.4232 OPENING COORDINATE DCD FILE WRITING COORDINATES TO DCD FILE AT STEP 250 WRITING COORDINATES TO RESTART FILE AT STEP 250 FINISHED WRITING RESTART COORDINATES The last position output (seq=250) takes 0.005 seconds, 3618.082 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 250 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=250) takes 0.002 seconds, 3618.082 MB of memory in use PRESSURE: 250 -3536.82 -27.1755 -170.492 -27.1755 -3883.01 60.5369 -170.492 60.5369 -2789.33 GPRESSURE: 250 -3415.58 -23.8288 -156.177 -48.0304 -3817.75 85.8242 -168.766 53.7229 -2768.27 TIMING: 250 CPU: 3.27685, 0.0117481/step Wall: 3.27685, 0.0117481/step, 0.0122376 hours remaining, 3618.082031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 250 2544.6266 5013.7139 6456.4404 26.5079 -90854.3239 -48.5622 0.0000 0.0000 0.0000 -76861.5973 0.0000 -76861.5973 -76861.5973 0.0000 -3403.0529 -3333.8624 369451.9076 -3403.0529 -3333.8624 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 250 PRESSURE: 251 -3504.31 -59.6128 -207.492 -59.6128 -3938.81 68.8879 -207.492 68.8879 -2804.64 GPRESSURE: 251 -3460.83 -39.323 -190.617 -61.3828 -3913.76 107.451 -198.567 81.2912 -2777.15 ENERGY: 251 2685.8017 4986.1833 6454.6484 26.0722 -90884.0865 -85.5696 0.0000 0.0000 0.0000 -76816.9504 0.0000 -76816.9504 -76816.9504 0.0000 -3415.9218 -3383.9127 369451.9076 -3415.9218 -3383.9127 LINE MINIMIZER BRACKET: DX 0.000256 0.000512 DU -104.738 44.6468 DUDX -642092 -214896 365863 PRESSURE: 252 -3526.53 -40.1895 -183.023 -40.1895 -3902.77 63.5065 -183.023 63.5065 -2792.3 GPRESSURE: 252 -3435.64 -28.8827 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254 -3440.24 -28.8983 -162.38 -52.6216 -3843.43 83.9678 -173.301 55.3416 -2772.65 ENERGY: 254 2519.4867 4967.2541 6454.8145 26.3534 -90879.1662 -75.0597 0.0000 0.0000 0.0000 -76986.3173 0.0000 -76986.3173 -76986.3173 0.0000 -3394.5843 -3352.1077 369451.9076 -3394.5843 -3352.1077 PRESSURE: 255 -3505.38 -31.0521 -167.356 -31.0521 -3858.79 48.3779 -167.356 48.3779 -2789.81 GPRESSURE: 255 -3446.32 -29.7151 -157.864 -53.7224 -3832.55 76.1542 -168.408 48.7893 -2773.22 ENERGY: 255 2484.3271 4940.9994 6453.8516 26.3804 -90894.4157 -83.0902 0.0000 0.0000 0.0000 -77071.9475 0.0000 -77071.9475 -77071.9475 0.0000 -3384.6629 -3350.6973 369451.9076 -3384.6629 -3350.6973 PRESSURE: 256 -3489.65 -21.941 -153.494 -21.941 -3832.63 30.5091 -153.494 30.5091 -2794.73 GPRESSURE: 256 -3458.28 -32.2427 -149.327 -56.3291 -3815.69 60.3167 -158.67 35.9708 -2775.27 ENERGY: 256 2459.6875 4900.9718 6452.0992 26.4817 -90925.0242 -95.8945 0.0000 0.0000 0.0000 -77181.6784 0.0000 -77181.6784 -77181.6784 0.0000 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DUDX -189183 303.786 254562 LINE MINIMIZER REDUCING GRADIENT FROM 683083 TO 683.083 PRESSURE: 259 -3492.85 -14.1422 -152.789 -14.1422 -3833.25 27.1962 -152.789 27.1962 -2810.1 GPRESSURE: 259 -3489.33 -42.6443 -156.473 -64.3251 -3826.81 61.8788 -166.078 48.1251 -2791.28 ENERGY: 259 2439.3706 4835.6767 6448.7831 26.4202 -90987.3600 -116.3274 0.0000 0.0000 0.0000 -77353.4368 0.0000 -77353.4368 -77353.4368 0.0000 -3378.7351 -3369.1404 369451.9076 -3378.7351 -3369.1404 PRESSURE: 260 -3508.8 -15.2802 -163.171 -15.2802 -3852.14 40.3524 -163.171 40.3524 -2819.72 GPRESSURE: 260 -3510.54 -50.8165 -170.175 -69.9973 -3851.04 76.5165 -181.097 69.9734 -2805.5 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 260 2421.5484 4801.8915 6446.8788 26.2757 -91023.6732 -126.6431 0.0000 0.0000 0.0000 -77453.7220 0.0000 -77453.7220 -77453.7220 0.0000 -3393.5526 -3389.0289 369451.9076 -3393.5526 -3389.0289 PRESSURE: 261 -3557.99 -18.9933 -184.876 -18.9933 -3914.69 63.3941 -184.876 63.3941 -2853.77 GPRESSURE: 261 -3556.55 -69.1747 -198.754 -82.3245 -3911.4 104.607 -211.123 111.359 -2837.75 ENERGY: 261 2474.0660 4767.6698 6443.4821 26.1522 -91096.4510 -141.5988 0.0000 0.0000 0.0000 -77526.6798 0.0000 -77526.6798 -77526.6798 0.0000 -3442.1495 -3435.2303 369451.9076 -3442.1495 -3435.2303 PRESSURE: 262 -3727.68 -32.7203 -236.588 -32.7203 -4138.7 100.197 -236.588 100.197 -2987.33 GPRESSURE: 262 -3665.87 -112.839 -263.569 -110.216 -4082.9 156.245 -275.32 185.671 -2916.75 ENERGY: 262 2940.1266 4835.7607 6438.1992 26.7747 -91242.6816 -151.1696 0.0000 0.0000 0.0000 -77152.9900 0.0000 -77152.9900 -77152.9900 0.0000 -3617.9044 -3555.1738 369451.9076 -3617.9044 -3555.1738 LINE MINIMIZER BRACKET: DX 0.000478821 0.000957642 DU -72.9578 373.69 DUDX -330441 26481.5 759291 PRESSURE: 263 -3552.01 -18.521 -182.632 -18.521 -3906.94 61.289 -182.632 61.289 -2849.43 GPRESSURE: 263 -3551.7 -67.2172 -195.815 -81.0208 -3904.61 101.892 -208.105 107.382 -2834.29 ENERGY: 263 2463.4859 4769.0542 6443.7980 26.1538 -91089.1628 -140.4173 0.0000 0.0000 0.0000 -77527.0883 0.0000 -77527.0883 -77527.0883 0.0000 -3436.1260 -3430.2029 369451.9076 -3436.1260 -3430.2029 LINE MINIMIZER BRACKET: DX 0.000430939 4.78821e-05 DU -73.3663 0.408518 DUDX -330441 -9444.51 26481.5 PRESSURE: 264 -3553.56 -18.6318 -183.219 -18.6318 -3908.95 61.8518 -183.219 61.8518 -2850.55 GPRESSURE: 264 -3552.97 -67.7184 -196.584 -81.3505 -3906.39 102.614 -208.896 108.436 -2835.19 ENERGY: 264 2466.1499 4768.6463 6443.7145 26.1531 -91091.0798 -140.7342 0.0000 0.0000 0.0000 -77527.1502 0.0000 -77527.1502 -77527.1502 0.0000 -3437.6859 -3431.5172 369451.9076 -3437.6859 -3431.5172 LINE MINIMIZER BRACKET: DX 1.25783e-05 3.53038e-05 DU -0.0619127 0.47043 DUDX -9444.51 -12.4748 26481.5 LINE MINIMIZER REDUCING GRADIENT FROM 611788 TO 611.788 PRESSURE: 265 -3583.9 -37.1905 -167.131 -37.1905 -3856.98 71.4968 -167.131 71.4968 -2883.35 GPRESSURE: 265 -3604.04 -68.1117 -178.896 -80.3478 -3885.28 112.977 -191.394 121.713 -2883.59 ENERGY: 265 2416.1130 4712.5738 6438.0403 25.8594 -91180.2742 -149.8629 0.0000 0.0000 0.0000 -77737.5506 0.0000 -77737.5506 -77737.5506 0.0000 -3441.4101 -3457.6354 369451.9076 -3441.4101 -3457.6354 PRESSURE: 266 -3626.48 -55.7309 -151.476 -55.7309 -3802.03 81.8287 -151.476 81.8287 -2926.98 GPRESSURE: 266 -3654.11 -68.4444 -160.886 -83.2787 -3842.72 128.491 -176.511 136.983 -2925.73 ENERGY: 266 2412.4265 4688.2663 6432.7819 25.6206 -91269.9478 -140.8355 0.0000 0.0000 0.0000 -77851.6880 0.0000 -77851.6880 -77851.6880 0.0000 -3451.8306 -3474.1874 369451.9076 -3451.8306 -3474.1874 PRESSURE: 267 -3750.49 -88.779 -121.315 -88.779 -3599.19 166.613 -121.315 166.613 -2990.56 GPRESSURE: 267 -3759.42 -63.0404 -123.315 -164.738 -3571.43 276.001 -212.88 266.907 -2909.52 ENERGY: 267 2555.2407 4738.9785 6424.5264 25.2891 -91450.5750 -6.4942 0.0000 0.0000 0.0000 -77713.0345 0.0000 -77713.0345 -77713.0345 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369451.9076 -3458.9611 -3475.9575 LINE MINIMIZER BRACKET: DX 0.000217327 7.01628e-05 DU -16.8755 0.191852 DUDX -135414 -17581.3 23266.1 PRESSURE: 270 -3654.75 -65.5503 -143.383 -65.5503 -3766.99 90.4096 -143.383 90.4096 -2952.58 GPRESSURE: 270 -3681.38 -68.3637 -151.27 -89.2389 -3805.23 143.627 -172.712 150.219 -2942.38 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 270 2430.6047 4688.8204 6430.2515 25.5129 -91318.4909 -125.5328 0.0000 0.0000 0.0000 -77868.8341 0.0000 -77868.8341 -77868.8341 0.0000 -3458.1075 -3476.3311 369451.9076 -3458.1075 -3476.3311 LINE MINIMIZER BRACKET: DX 3.03596e-05 3.98032e-05 DU -0.270709 0.462561 DUDX -17581.3 -103.726 23266.1 LINE MINIMIZER REDUCING GRADIENT FROM 605463 TO 605.463 PRESSURE: 271 -3704.02 -87.3058 -156.674 -87.3058 -3872.9 94.2704 -156.674 94.2704 -3044.3 GPRESSURE: 271 -3727.87 -72.8498 -159.582 -83.5548 -3928.75 117.168 -166.655 140.903 -3018.82 ENERGY: 271 2423.2783 4656.5440 6424.9680 25.5662 -91414.9551 -167.3068 0.0000 0.0000 0.0000 -78051.9053 0.0000 -78051.9053 -78051.9053 0.0000 -3540.4060 -3558.4814 369451.9076 -3540.4060 -3558.4814 PRESSURE: 272 -3765.7 -110.448 -169.921 -110.448 -3949.4 96.4253 -169.921 96.4253 -3141.97 GPRESSURE: 272 -3775.37 -82.9269 -168.684 -83.0102 -3990.19 104.564 -167.334 137.517 -3083.71 ENERGY: 272 2452.8867 4644.1378 6420.5249 25.7046 -91511.7684 -178.4278 0.0000 0.0000 0.0000 -78146.9421 0.0000 -78146.9421 -78146.9421 0.0000 -3619.0230 -3616.4216 369451.9076 -3619.0230 -3616.4216 PRESSURE: 273 -3933 -154.665 -202.433 -154.665 -4125.38 100.547 -202.433 100.547 -3379.04 GPRESSURE: 273 -3873.17 -109.963 -190.987 -92.4853 -4079.11 89.6306 -180.04 140.472 -3203.89 ENERGY: 273 2629.9893 4681.8684 6413.3340 26.2628 -91706.9836 -169.4508 0.0000 0.0000 0.0000 -78124.9798 0.0000 -78124.9798 -78124.9798 0.0000 -3812.4733 -3718.7237 369451.9076 -3812.4733 -3718.7237 LINE MINIMIZER BRACKET: DX 0.000407689 0.000815378 DU -95.0368 21.9623 DUDX -326947 -145393 207096 PRESSURE: 274 -3828.97 -128.811 -182.284 -128.811 -4017.73 98.4463 -182.284 98.4463 -3234.36 GPRESSURE: 274 -3816.39 -93.1602 -177.328 -85.3258 -4030.26 97.5354 -171.193 137.858 -3135.04 ENERGY: 274 2507.6215 4649.0792 6417.2691 25.8920 -91593.8675 -178.4077 0.0000 0.0000 0.0000 -78172.4134 0.0000 -78172.4134 -78172.4134 0.0000 -3693.6891 -3660.5622 369451.9076 -3693.6891 -3660.5622 LINE MINIMIZER BRACKET: DX 0.000343967 0.000471412 DU -25.4712 47.4336 DUDX -145393 -2355.81 207096 PRESSURE: 275 -3838.48 -131.292 -184.098 -131.292 -4027.67 98.713 -184.098 98.713 -3247.9 GPRESSURE: 275 -3822.06 -94.6735 -178.576 -85.8142 -4035.34 96.695 -171.887 138.042 -3142.01 ENERGY: 275 2517.3275 4650.9447 6416.8508 25.9230 -91605.1474 -177.9479 0.0000 0.0000 0.0000 -78172.0493 0.0000 -78172.0493 -78172.0493 0.0000 -3704.6839 -3666.4698 369451.9076 -3704.6839 -3666.4698 LINE MINIMIZER BRACKET: DX 0.000343967 4.71412e-05 DU -25.4712 0.364025 DUDX -145393 -2355.81 17680.4 PRESSURE: 276 -3830.08 -129.102 -182.495 -129.102 -4018.89 98.482 -182.495 98.482 -3235.93 GPRESSURE: 276 -3817.05 -93.3378 -177.473 -85.3819 -4030.86 97.4404 -171.272 137.883 -3135.85 ENERGY: 276 2508.7279 4649.2818 6417.2199 25.8956 -91595.1844 -178.3592 0.0000 0.0000 0.0000 -78172.4184 0.0000 -78172.4184 -78172.4184 0.0000 -3694.9632 -3661.2529 369451.9076 -3694.9632 -3661.2529 LINE MINIMIZER BRACKET: DX 5.50989e-06 4.16313e-05 DU -0.00505458 0.36908 DUDX -2355.81 -22.4299 17680.4 LINE MINIMIZER REDUCING GRADIENT FROM 555626 TO 555.626 PRESSURE: 277 -3865.38 -122.081 -189.215 -122.081 -4057.68 110.025 -189.215 110.025 -3274.68 GPRESSURE: 277 -3850.4 -92.9693 -186.221 -90.788 -4052.88 109.496 -179.553 149.178 -3153.05 ENERGY: 277 2477.8092 4635.4142 6412.4562 25.5679 -91697.0294 -174.0258 0.0000 0.0000 0.0000 -78319.8077 0.0000 -78319.8077 -78319.8077 0.0000 -3732.5812 -3685.4419 369451.9076 -3732.5812 -3685.4419 PRESSURE: 278 -3915.41 -114.174 -196.449 -114.174 -4108.72 123.593 -196.449 123.593 -3329.38 GPRESSURE: 278 -3883.41 -93.2219 -195.453 -98.0203 -4073.47 123.552 -189.759 161.944 -3171.82 ENERGY: 278 2484.6660 4638.5202 6407.8226 25.3254 -91799.4720 -164.5807 0.0000 0.0000 0.0000 -78407.7184 0.0000 -78407.7184 -78407.7184 0.0000 -3784.5031 -3709.5651 369451.9076 -3784.5031 -3709.5651 PRESSURE: 279 -4059.54 -99.6571 -214.091 -99.6571 -4238.92 159.953 -214.091 159.953 -3483.27 GPRESSURE: 279 -3945.32 -101.453 -215.176 -126.501 -4099.98 159.961 -222.738 197.356 -3209.29 ENERGY: 279 2624.2001 4693.2211 6398.4245 25.1156 -92006.3773 -123.5953 0.0000 0.0000 0.0000 -78389.0113 0.0000 -78389.0113 -78389.0113 0.0000 -3927.2472 -3751.5288 369451.9076 -3927.2472 -3751.5288 LINE MINIMIZER BRACKET: DX 0.000388413 0.000776827 DU -87.9107 18.7071 DUDX -304378 -146881 204678 PRESSURE: 280 -3970.42 -107.255 -203.322 -107.255 -4160.86 137.287 -203.322 137.287 -3388.51 GPRESSURE: 280 -3911.17 -94.7612 -203.765 -106.992 -4088.31 137.574 -201.205 174.94 -3188.41 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 280 2522.9934 4654.3544 6403.8243 25.1885 -91888.0307 -151.2801 0.0000 0.0000 0.0000 -78432.9502 0.0000 -78432.9502 -78432.9502 0.0000 -3839.9303 -3729.2958 369451.9076 -3839.9303 -3729.2958 LINE MINIMIZER BRACKET: DX 0.000333702 0.000443124 DU -25.2318 43.9389 DUDX -146881 -2708.05 204678 PRESSURE: 281 -3978.54 -106.392 -204.283 -106.392 -4168.22 139.298 -204.283 139.298 -3397.16 GPRESSURE: 281 -3914.76 -95.1481 -204.872 -108.494 -4089.92 139.61 -202.963 176.881 -3190.58 ENERGY: 281 2530.4624 4657.3435 6403.2894 25.1754 -91899.8068 -149.0793 0.0000 0.0000 0.0000 -78432.6154 0.0000 -78432.6154 -78432.6154 0.0000 -3847.9723 -3731.7516 369451.9076 -3847.9723 -3731.7516 LINE MINIMIZER BRACKET: DX 0.000333702 4.43124e-05 DU -25.2318 0.334866 DUDX -146881 -2708.05 17158.4 PRESSURE: 282 -3971.47 -107.132 -203.452 -107.132 -4161.82 137.548 -203.452 137.548 -3389.64 GPRESSURE: 282 -3911.63 -94.8014 -203.915 -107.176 -4088.52 137.839 -201.436 175.192 -3188.69 ENERGY: 282 2523.9459 4654.7369 6403.7538 25.1867 -91889.5778 -150.9961 0.0000 0.0000 0.0000 -78432.9506 0.0000 -78432.9506 -78432.9506 0.0000 -3840.9759 -3729.6161 369451.9076 -3840.9759 -3729.6161 LINE MINIMIZER BRACKET: DX 5.84513e-06 3.84673e-05 DU -0.000345013 0.335211 DUDX -2708.05 -97.8291 17158.4 LINE MINIMIZER REDUCING GRADIENT FROM 602873 TO 602.873 PRESSURE: 283 -4018.36 -97.1154 -199.959 -97.1154 -4210.4 142.899 -199.959 142.899 -3437.12 GPRESSURE: 283 -3951.16 -100.6 -201.636 -117.726 -4123.24 145.462 -204.167 174.016 -3237.86 ENERGY: 283 2494.5089 4645.6477 6397.8625 25.3923 -92000.7498 -143.7475 0.0000 0.0000 0.0000 -78581.0860 0.0000 -78581.0860 -78581.0860 0.0000 -3888.6240 -3770.7533 369451.9076 -3888.6240 -3770.7533 PRESSURE: 284 -4081.78 -85.9222 -196.464 -85.9222 -4275.87 147.717 -196.464 147.717 -3499.29 GPRESSURE: 284 -3992.01 -105.851 -198.9 -128.678 -4159.62 152.452 -210.432 174.279 -3287.25 ENERGY: 284 2508.1407 4647.9431 6391.9221 25.6689 -92112.7013 -132.8512 0.0000 0.0000 0.0000 -78671.8776 0.0000 -78671.8776 -78671.8776 0.0000 -3952.3143 -3812.9592 369451.9076 -3952.3143 -3812.9592 PRESSURE: 285 -4261.7 -56.2177 -186.78 -56.2177 -4455.67 159.349 -186.78 159.349 -3660.38 GPRESSURE: 285 -4082.92 -108.378 -194.014 -153.885 -4231.81 162.813 -245.088 189.066 -3384.94 ENERGY: 285 2671.6238 4681.7478 6381.4248 26.4834 -92338.5016 -97.5099 0.0000 0.0000 0.0000 -78674.7317 0.0000 -78674.7317 -78674.7317 0.0000 -4125.9161 -3899.8894 369451.9076 -4125.9161 -3899.8894 PRESSURE: 286 -4845.22 38.4553 -172.214 38.4553 -4638.62 603.478 -172.214 603.478 -3659.08 GPRESSURE: 286 -4260.88 -90.6189 -185.815 -1198.37 -3699.05 514.127 -1521.15 1050.65 -3209.33 ENERGY: 286 3594.9386 4876.8102 6364.7351 29.8919 -92798.7799 400.1461 0.0000 0.0000 0.0000 -77532.2580 0.0000 -77532.2580 -77532.2580 0.0000 -4380.9737 -3723.0840 369451.9076 -4380.9737 -3723.0840 LINE MINIMIZER BRACKET: DX 0.000678428 0.00135686 DU -2.85411 1142.47 DUDX -182371 184898 2.04986e+06 PRESSURE: 287 -4164.36 -72.4327 -192.229 -72.4327 -4360.33 152.346 -192.229 152.346 -3576.6 GPRESSURE: 287 -4036.25 -109.16 -196.217 -139.882 -4197.77 157.536 -222.492 177.565 -3337.92 ENERGY: 287 2568.3787 4660.7936 6385.9674 26.0364 -92227.7143 -117.7704 0.0000 0.0000 0.0000 -78704.3087 0.0000 -78704.3087 -78704.3087 0.0000 -4033.7647 -3857.3162 369451.9076 -4033.7647 -3857.3162 LINE MINIMIZER BRACKET: DX 0.000346761 0.000331668 DU -32.4311 29.577 DUDX -182371 -3047.78 184898 PRESSURE: 288 -4173.28 -70.9828 -191.759 -70.9828 -4369.31 152.847 -191.759 152.847 -3584.63 GPRESSURE: 288 -4040.69 -109.282 -196.021 -141.042 -4201.42 157.997 -224.099 178.201 -3342.76 ENERGY: 288 2576.6649 4662.5174 6385.4516 26.0766 -92238.7695 -116.0624 0.0000 0.0000 0.0000 -78704.1214 0.0000 -78704.1214 -78704.1214 0.0000 -4042.4086 -3861.6245 369451.9076 -4042.4086 -3861.6245 LINE MINIMIZER BRACKET: DX 0.000346761 3.31668e-05 DU -32.4311 0.187229 DUDX -182371 -3047.78 14887.4 PRESSURE: 289 -4165.91 -72.1812 -192.142 -72.1812 -4361.9 152.43 -192.142 152.43 -3578 GPRESSURE: 289 -4037.03 -109.184 -196.177 -140.082 -4198.42 157.615 -222.76 177.668 -3338.77 ENERGY: 289 2569.7989 4661.0899 6385.8758 26.0434 -92229.6516 -117.4750 0.0000 0.0000 0.0000 -78704.3185 0.0000 -78704.3185 -78704.3185 0.0000 -4035.2696 -3858.0712 369451.9076 -4035.2696 -3858.0712 LINE MINIMIZER BRACKET: DX 5.81427e-06 2.73525e-05 DU -0.00987345 0.197102 DUDX -3047.78 84.1226 14887.4 LINE MINIMIZER REDUCING GRADIENT FROM 774069 TO 774.069 PRESSURE: 290 -4309.71 -53.9447 -197.995 -53.9447 -4450.09 176.176 -197.995 176.176 -3660.75 GPRESSURE: 290 -4140.37 -101.346 -204.912 -142.17 -4265.45 164.536 -257.501 197.968 -3454.83 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 290 2569.5947 4638.5845 6373.4120 26.1776 -92489.0654 -98.4887 0.0000 0.0000 0.0000 -78979.7852 0.0000 -78979.7852 -78979.7852 0.0000 -4140.1820 -3953.5489 369451.9076 -4140.1820 -3953.5489 PRESSURE: 291 -4508.12 -33.8205 -207.446 -33.8205 -4600.17 205.043 -207.446 205.043 -3800.5 GPRESSURE: 291 -4213.55 -98.6706 -203.402 -153.49 -4326.83 180.477 -300.612 231.402 -3558.42 ENERGY: 291 2670.3017 4660.4670 6362.2157 26.4690 -92752.5253 -53.4316 0.0000 0.0000 0.0000 -79086.5034 0.0000 -79086.5034 -79086.5034 0.0000 -4302.9297 -4032.9323 369451.9076 -4302.9297 -4032.9323 PRESSURE: 292 -3365.05 -475.871 -51.3854 -475.871 -4893.38 25.7955 -51.3854 25.7955 -3824.35 GPRESSURE: 292 -1674.24 -910.484 1979.65 -883.499 -4240.37 -454.478 104.341 113.407 -3409.34 ENERGY: 292 3181.9754 4849.8363 6343.4175 27.5143 -93292.1778 1137.5521 0.0000 0.0000 0.0000 -77751.8822 0.0000 -77751.8822 -77751.8822 0.0000 -4027.5919 -3107.9843 369451.9076 -4027.5919 -3107.9843 LINE MINIMIZER BRACKET: DX 0.000560429 0.00112086 DU -106.718 1334.62 DUDX -345669 -23723.5 4.71113e+06 PRESSURE: 293 -4547.56 -30.6738 -208.064 -30.6738 -4638.19 209.142 -208.064 209.142 -3835.94 GPRESSURE: 293 -4214.63 -100.894 -194.787 -155.171 -4340.18 182.8 -303.226 235.786 -3576.93 ENERGY: 293 2702.5807 4670.5557 6360.1026 26.5460 -92805.7774 -38.7936 0.0000 0.0000 0.0000 -79084.7859 0.0000 -79084.7859 -79084.7859 0.0000 -4340.5634 -4043.9127 369451.9076 -4340.5634 -4043.9127 LINE MINIMIZER BRACKET: DX 0.000560429 0.000112086 DU -106.718 1.71751 DUDX -345669 -23723.5 57464.5 PRESSURE: 294 -4520.38 -32.7979 -207.77 -32.7979 -4611.42 206.401 -207.77 206.401 -3811.01 GPRESSURE: 294 -4214.71 -99.185 -201.418 -154.058 -4330.8 181.273 -301.852 232.902 -3564.18 ENERGY: 294 2679.6762 4663.3257 6361.5694 26.4918 -92768.6731 -49.3112 0.0000 0.0000 0.0000 -79086.9212 0.0000 -79086.9212 -79086.9212 0.0000 -4314.2711 -4036.5629 369451.9076 -4314.2711 -4036.5629 LINE MINIMIZER BRACKET: DX 3.40499e-05 7.80359e-05 DU -0.4178 2.13531 DUDX -23723.5 -328.375 57464.5 LINE MINIMIZER REDUCING GRADIENT FROM 1.2058e+06 TO 1205.8 PRESSURE: 295 -4520.94 -34.1287 -139.834 -34.1287 -4722.55 157.79 -139.834 157.79 -3896.23 GPRESSURE: 295 -4070.91 -128.442 61.8567 -81.6076 -4426.1 102.748 -106.235 127.324 -3589.06 ENERGY: 295 2667.4122 4646.2166 6347.5399 26.2472 -93086.7770 51.8443 0.0000 0.0000 0.0000 -79347.5169 0.0000 -79347.5169 -79347.5169 0.0000 -4379.9071 -4028.6901 369451.9076 -4379.9071 -4028.6901 PRESSURE: 296 -3633.13 -461.875 -171.385 -461.875 -4650.36 69.7203 -171.385 69.7203 -3606.75 GPRESSURE: 296 -2460.31 -941.396 1507.38 -749.064 -4108.58 -451.886 -23.9063 66.3852 -3369.62 ENERGY: 296 2773.8046 4705.0936 6336.1428 26.2520 -93410.9903 952.4133 0.0000 0.0000 0.0000 -78617.2840 0.0000 -78617.2840 -78617.2840 0.0000 -3963.4138 -3312.8401 369451.9076 -3963.4138 -3312.8401 LINE MINIMIZER BRACKET: DX 0.000448381 0.000448381 DU -260.596 730.233 DUDX -1.2058e+06 128687 3.79033e+06 PRESSURE: 297 -4539.91 -26.8906 -147.227 -26.8906 -4713.14 161.165 -147.227 161.165 -3894.44 GPRESSURE: 297 -4121.33 -111.722 7.65001 -72.2641 -4425.99 114.165 -121.797 133.233 -3597.02 ENERGY: 297 2663.3833 4644.7510 6348.8133 26.2606 -93054.6547 22.3126 0.0000 0.0000 0.0000 -79349.1339 0.0000 -79349.1339 -79349.1339 0.0000 -4382.4983 -4048.1120 369451.9076 -4382.4983 -4048.1120 LINE MINIMIZER BRACKET: DX 0.000403543 4.48381e-05 DU -262.213 1.61702 DUDX -1.2058e+06 -50556.2 128687 PRESSURE: 298 -4535.16 -28.713 -145.046 -28.713 -4715.95 160.255 -145.046 160.255 -3895.17 GPRESSURE: 298 -4107.96 -116.045 22.3883 -74.5149 -4426.24 111.146 -117.27 131.543 -3594.92 ENERGY: 298 2664.4393 4645.0992 6348.4389 26.2564 -93064.0251 30.3037 0.0000 0.0000 0.0000 -79349.4875 0.0000 -79349.4875 -79349.4875 0.0000 -4382.0934 -4043.0403 369451.9076 -4382.0934 -4043.0403 LINE MINIMIZER BRACKET: DX 1.3085e-05 3.17531e-05 DU -0.353599 1.97062 DUDX -50556.2 -523.547 128687 LINE MINIMIZER REDUCING GRADIENT FROM 1.48725e+06 TO 1487.25 PRESSURE: 299 -4618.21 -53.157 -136.819 -53.157 -4712 148.75 -136.819 148.75 -3888.45 GPRESSURE: 299 -4221.57 -135.096 -22.9529 -98.7074 -4408.15 85.5671 -104.228 104.198 -3589.97 ENERGY: 299 2630.5648 4639.2700 6341.0625 26.1108 -93237.7441 42.0428 0.0000 0.0000 0.0000 -79558.6933 0.0000 -79558.6933 -79558.6933 0.0000 -4406.2210 -4073.2291 369451.9076 -4406.2210 -4073.2291 PRESSURE: 300 -4688.15 -93.0481 -143.505 -93.0481 -4722.43 149.28 -143.505 149.28 -3900.7 GPRESSURE: 300 -4280.96 -195.824 -72.4989 -132.345 -4355.31 88.0739 -86.4668 101.135 -3546.68 TIMING: 300 CPU: 3.85921, 0.0116471/step Wall: 3.8592, 0.0116471/step, 0.0119706 hours remaining, 3618.082031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 300 2655.7682 4667.7725 6334.5916 26.0187 -93413.3773 105.2394 0.0000 0.0000 0.0000 -79623.9869 0.0000 -79623.9869 -79623.9869 0.0000 -4437.0934 -4060.9820 369451.9076 -4437.0934 -4060.9820 PRESSURE: 301 -2204.3 -1247.33 -1232.17 -1247.33 -4352.94 505.141 -1232.17 505.141 -3598.75 GPRESSURE: 301 -2067.61 -4134.87 -2506.98 -1211.97 -2654.36 1002.37 -856.994 1582.3 -2468.88 ENERGY: 301 2892.3726 4816.3534 6323.6245 25.9900 -93769.5820 1888.3585 0.0000 0.0000 0.0000 -77822.8829 0.0000 -77822.8829 -77822.8829 0.0000 -3385.3280 -2396.9510 369451.9076 -3385.3280 -2396.9510 LINE MINIMIZER BRACKET: DX 0.000202788 0.000405576 DU -65.2936 1801.1 DUDX -726519 179079 1.58234e+07 PRESSURE: 302 -4681.78 -81.5009 -138.75 -81.5009 -4721.55 147.303 -138.75 147.303 -3898.4 GPRESSURE: 302 -4278.81 -175.223 -61.2374 -122.334 -4371.64 84.4284 -88.1477 96.6478 -3558.88 ENERGY: 302 2646.8874 4660.2556 6335.6874 26.0313 -93381.8836 86.4798 0.0000 0.0000 0.0000 -79626.5420 0.0000 -79626.5420 -79626.5420 0.0000 -4433.9096 -4069.7802 369451.9076 -4433.9096 -4069.7802 LINE MINIMIZER BRACKET: DX 0.00016655 3.62383e-05 DU -67.8488 2.55513 DUDX -726519 -32662.3 179079 PRESSURE: 303 -4683.09 -83.1167 -139.319 -83.1167 -4721.78 147.546 -139.319 147.546 -3898.8 GPRESSURE: 303 -4279.49 -178.018 -62.8387 -123.723 -4369.38 84.8818 -87.7711 97.1311 -3557.14 ENERGY: 303 2648.1648 4661.3770 6335.5123 26.0292 -93386.8691 89.1427 0.0000 0.0000 0.0000 -79626.6431 0.0000 -79626.6431 -79626.6431 0.0000 -4434.5529 -4068.6676 369451.9076 -4434.5529 -4068.6676 LINE MINIMIZER BRACKET: DX 5.73623e-06 3.05021e-05 DU -0.101054 2.65618 DUDX -32662.3 -1371.06 179079 LINE MINIMIZER REDUCING GRADIENT FROM 1.03298e+06 TO 1032.98 PRESSURE: 304 -4693.8 -97.0167 -166.616 -97.0167 -4687.1 133.804 -166.616 133.804 -3900.27 GPRESSURE: 304 -4344.19 -197.015 -140.291 -140.112 -4364.36 94.7213 -94.6432 90.9159 -3576.26 ENERGY: 304 2623.6948 4669.5594 6330.1829 26.1567 -93519.4753 100.3914 0.0000 0.0000 0.0000 -79769.4899 0.0000 -79769.4899 -79769.4899 0.0000 -4427.0581 -4094.9358 369451.9076 -4427.0581 -4094.9358 PRESSURE: 305 -4669.28 -111.445 -204.031 -111.445 -4669.84 105.518 -204.031 105.518 -3904.96 GPRESSURE: 305 -4355.31 -236.887 -199.089 -186.635 -4355.83 93.3007 -64.96 85.7057 -3579.29 ENERGY: 305 2639.5652 4700.4533 6325.3973 26.4409 -93653.3250 160.0843 0.0000 0.0000 0.0000 -79801.3839 0.0000 -79801.3839 -79801.3839 0.0000 -4414.6929 -4096.8086 369451.9076 -4414.6929 -4096.8086 PRESSURE: 306 -4374.13 43.0386 -631.973 43.0386 -4582.62 -298.034 -631.973 -298.034 -3260.88 GPRESSURE: 306 -4800.37 -271.71 -606.031 -771.52 -4326.94 -216.397 1110.41 -63.9515 -2936.36 ENERGY: 306 2794.9975 4819.1452 6317.4034 27.5346 -93924.4838 825.6322 0.0000 0.0000 0.0000 -79139.7709 0.0000 -79139.7709 -79139.7709 0.0000 -4072.5455 -4021.2264 369451.9076 -4072.5455 -4021.2264 LINE MINIMIZER BRACKET: DX 0.000233429 0.000466857 DU -31.894 661.613 DUDX -380736 133083 4.20385e+06 PRESSURE: 307 -4678.32 -108.821 -192.939 -108.821 -4672.99 115.306 -192.939 115.306 -3905.95 GPRESSURE: 307 -4354.5 -226.024 -183.967 -170.975 -4358.27 95.7626 -79.0986 88.1674 -3582.37 ENERGY: 307 2631.8800 4690.8652 6326.5302 26.3557 -93620.2258 139.7298 0.0000 0.0000 0.0000 -79804.8648 0.0000 -79804.8648 -79804.8648 0.0000 -4419.0900 -4098.3824 369451.9076 -4419.0900 -4098.3824 LINE MINIMIZER BRACKET: DX 0.00017584 5.7589e-05 DU -35.3749 3.48088 DUDX -380736 -10713.1 133083 PRESSURE: 308 -4677.52 -109.147 -193.971 -109.147 -4672.65 114.44 -193.971 114.44 -3905.98 GPRESSURE: 308 -4354.6 -227.113 -185.431 -172.396 -4358.03 95.6034 -77.9676 87.9788 -3582.23 ENERGY: 308 2632.5370 4691.7681 6326.4155 26.3637 -93623.5325 141.5652 0.0000 0.0000 0.0000 -79804.8830 0.0000 -79804.8830 -79804.8830 0.0000 -4418.7147 -4098.2858 369451.9076 -4418.7147 -4098.2858 LINE MINIMIZER BRACKET: DX 5.7589e-06 5.18301e-05 DU -0.0181522 3.49903 DUDX -10713.1 2904.42 133083 PRESSURE: 309 -4677.7 -109.068 -193.721 -109.068 -4672.72 114.651 -193.721 114.651 -3905.98 GPRESSURE: 309 -4354.56 -226.85 -185.079 -172.051 -4358.08 95.6449 -78.2434 88.0265 -3582.28 ENERGY: 309 2632.3772 4691.5505 6326.4430 26.3618 -93622.7348 141.1213 0.0000 0.0000 0.0000 -79804.8810 0.0000 -79804.8810 -79804.8810 0.0000 -4418.8009 -4098.3052 369451.9076 -4418.8009 -4098.3052 LINE MINIMIZER BRACKET: DX 1.38087e-06 5.18301e-05 DU -0.00192679 3.49903 DUDX -375.073 2904.42 133083 LINE MINIMIZER REDUCING GRADIENT FROM 1.43324e+06 TO 1433.24 PRESSURE: 310 -4695.07 -51.7261 -194.248 -51.7261 -4660.93 36.0351 -194.248 36.0351 -3874.44 GPRESSURE: 310 -4442.89 -123.766 -168.133 -196.325 -4447.81 38.401 46.6132 11.8066 -3617.03 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 310 2626.0491 4708.8611 6320.7224 26.7952 -93771.4524 163.9540 0.0000 0.0000 0.0000 -79925.0705 0.0000 -79925.0705 -79925.0705 0.0000 -4410.1470 -4169.2417 369451.9076 -4410.1470 -4169.2417 PRESSURE: 311 -4644.46 14.5266 -297.939 14.5266 -4638.52 -97.338 -297.939 -97.338 -3660.68 GPRESSURE: 311 -4597.64 -81.3195 -236.713 -347.68 -4503.52 -54.8634 432.561 -28.21 -3460.15 ENERGY: 311 2662.2491 4746.7602 6315.8622 27.4881 -93921.5775 354.1555 0.0000 0.0000 0.0000 -79815.0623 0.0000 -79815.0623 -79815.0623 0.0000 -4314.5535 -4187.1022 369451.9076 -4314.5535 -4187.1022 LINE MINIMIZER BRACKET: DX 0.000187146 0.000187146 DU -120.189 110.008 DUDX -1.43324e+06 -93814.2 1.4463e+06 PRESSURE: 312 -4692.93 -46.7362 -198.872 -46.7362 -4659.04 26.906 -198.872 26.906 -3864.59 GPRESSURE: 312 -4451.85 -118.013 -170.596 -204.391 -4453.59 32.4806 67.1926 6.82808 -3612.52 ENERGY: 312 2627.7481 4711.7777 6320.1980 26.8522 -93786.3897 174.0736 0.0000 0.0000 0.0000 -79925.7402 0.0000 -79925.7402 -79925.7402 0.0000 -4405.5199 -4172.6527 369451.9076 -4405.5199 -4172.6527 LINE MINIMIZER BRACKET: DX 1.87146e-05 0.000168431 DU -0.669719 110.678 DUDX -93814.2 21494 1.4463e+06 PRESSURE: 313 -4693.39 -47.6986 -197.937 -47.6986 -4659.41 28.6658 -197.937 28.6658 -3866.57 GPRESSURE: 313 -4450.13 -119.074 -170.082 -202.802 -4452.53 33.6269 63.1372 7.74929 -3613.5 ENERGY: 313 2627.3970 4711.2149 6320.2957 26.8413 -93783.5944 172.0575 0.0000 0.0000 0.0000 -79925.7879 0.0000 -79925.7879 -79925.7879 0.0000 -4406.4556 -4172.0558 369451.9076 -4406.4556 -4172.0558 LINE MINIMIZER BRACKET: DX 1.52033e-05 3.51127e-06 DU -0.717441 0.0477224 DUDX -93814.2 -479.054 21494 LINE MINIMIZER REDUCING GRADIENT FROM 2.0025e+06 TO 2002.5 PRESSURE: 314 -4689.5 -37.302 -190.019 -37.302 -4662.98 15.07 -190.019 15.07 -3853.25 GPRESSURE: 314 -4466.41 -100.412 -159.33 -190.567 -4500.54 35.3995 97.9056 12.6619 -3639.99 ENERGY: 314 2624.6000 4711.9427 6316.8781 27.0304 -93872.2499 187.7441 0.0000 0.0000 0.0000 -80004.0545 0.0000 -80004.0545 -80004.0545 0.0000 -4401.9132 -4202.3146 369451.9076 -4401.9132 -4202.3146 PRESSURE: 315 -4688.18 -32.1192 -180.615 -32.1192 -4676.71 6.46308 -180.615 6.46308 -3845.69 GPRESSURE: 315 -4473.29 -94.5971 -145.365 -176.93 -4544.23 42.2033 134.898 24.7651 -3659.18 ENERGY: 315 2637.6708 4718.6265 6313.7367 27.2672 -93961.4979 213.8921 0.0000 0.0000 0.0000 -80050.3046 0.0000 -80050.3046 -80050.3046 0.0000 -4403.5298 -4225.5656 369451.9076 -4403.5298 -4225.5656 PRESSURE: 316 -4674.31 -25.9081 -134.435 -25.9081 -4729.76 2.44921 -134.435 2.44921 -3849.59 GPRESSURE: 316 -4408.23 -130.27 -63.3234 -129.579 -4628.81 75.9976 237.798 44.2851 -3668.89 ENERGY: 316 2716.1410 4748.6116 6308.0138 27.8896 -94141.4163 307.1825 0.0000 0.0000 0.0000 -80033.5778 0.0000 -80033.5778 -80033.5778 0.0000 -4417.8857 -4235.3089 369451.9076 -4417.8857 -4235.3089 LINE MINIMIZER BRACKET: DX 7.79633e-05 0.000155927 DU -46.2502 16.7268 DUDX -793321 -389750 755083 PRESSURE: 317 -4688.55 -30.2045 -169.221 -30.2045 -4694.15 2.49893 -169.221 2.49893 -3844.64 GPRESSURE: 317 -4468.09 -98.1237 -127.039 -163.662 -4576.92 50.7714 167.461 35.481 -3669.41 ENERGY: 317 2659.7404 4727.8053 6311.4244 27.4872 -94031.8094 241.6369 0.0000 0.0000 0.0000 -80063.7152 0.0000 -80063.7152 -80063.7152 0.0000 -4409.1142 -4238.1395 369451.9076 -4409.1142 -4238.1395 LINE MINIMIZER BRACKET: DX 6.11363e-05 9.47903e-05 DU -13.4106 30.1374 DUDX -389750 -37614.1 755083 PRESSURE: 318 -4688.46 -29.9827 -166.936 -29.9827 -4697.35 2.1247 -166.936 2.1247 -3844.91 GPRESSURE: 318 -4465.87 -99.5038 -123.197 -161.241 -4581.98 52.4698 173.021 37.0294 -3670.56 ENERGY: 318 2664.1378 4729.5292 6311.0752 27.5240 -94042.7849 246.6812 0.0000 0.0000 0.0000 -80063.8375 0.0000 -80063.8375 -80063.8375 0.0000 -4410.2423 -4239.4687 369451.9076 -4410.2423 -4239.4687 LINE MINIMIZER BRACKET: DX 9.47903e-06 8.53112e-05 DU -0.122307 30.2597 DUDX -37614.1 23692.1 755083 PRESSURE: 319 -4688.49 -30.04 -167.709 -30.04 -4696.28 2.23449 -167.709 2.23449 -3844.82 GPRESSURE: 319 -4466.63 -99.0135 -124.494 -162.025 -4580.32 51.9023 171.186 36.5322 -3670.21 ENERGY: 319 2662.6850 4728.9624 6311.1880 27.5120 -94039.2212 245.0222 0.0000 0.0000 0.0000 -80063.8515 0.0000 -80063.8515 -80063.8515 0.0000 -4409.8634 -4239.0523 369451.9076 -4409.8634 -4239.0523 LINE MINIMIZER BRACKET: DX 6.41061e-06 3.06842e-06 DU -0.136277 0.01397 DUDX -37614.1 3578.3 23692.1 PRESSURE: 320 -4688.49 -30.0583 -167.863 -30.0583 -4696.05 2.257 -167.863 2.257 -3844.8 GPRESSURE: 320 -4466.78 -98.9208 -124.755 -162.193 -4579.97 51.784 170.811 36.4255 -3670.13 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 320 2662.3850 4728.8451 6311.2116 27.5095 -94038.4741 244.6788 0.0000 0.0000 0.0000 -80063.8441 0.0000 -80063.8441 -80063.8441 0.0000 -4409.7819 -4238.9599 369451.9076 -4409.7819 -4238.9599 LINE MINIMIZER BRACKET: DX 6.41061e-07 3.06842e-06 DU -0.00745049 0.01397 DUDX -591.474 3578.3 23692.1 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 2.59479e+06 TO 2594.79 PRESSURE: 321 -4666.75 -96.9074 -19.5196 -96.9074 -4618.71 106.296 -19.5196 106.296 -3909.01 GPRESSURE: 321 -4326.47 -102.415 -104.405 -128.814 -4529.7 118.642 -87.2405 56.167 -3801.37 ENERGY: 321 2602.8271 4608.6838 6306.5668 25.5713 -94060.7745 147.5458 0.0000 0.0000 0.0000 -80369.5798 0.0000 -80369.5798 -80369.5798 0.0000 -4398.1568 -4219.1773 369451.9076 -4398.1568 -4219.1773 PRESSURE: 322 -4557.07 -283.252 76.3034 -283.252 -4385.18 203.65 76.3034 203.65 -3919.62 GPRESSURE: 322 -3928.04 -146.944 -174.297 -631.164 -4433 208.499 -207.005 79.6562 -3805.81 ENERGY: 322 2902.7574 4575.7977 6303.3163 24.6793 -94082.3465 272.1953 0.0000 0.0000 0.0000 -80003.6005 0.0000 -80003.6005 -80003.6005 0.0000 -4287.2888 -4055.6166 369451.9076 -4287.2888 -4055.6166 LINE MINIMIZER BRACKET: DX 0.000512 0.000512 DU -305.736 365.979 DUDX -2.59479e+06 106617 1.23933e+06 PRESSURE: 323 -4674.05 -88.6818 -27.5457 -88.6818 -4631.3 100.086 -27.5457 100.086 -3916.48 GPRESSURE: 323 -4342.51 -101.002 -101.369 -113.063 -4535.66 116.061 -77.3399 54.0437 -3801.17 ENERGY: 323 2594.1122 4616.8634 6306.9656 25.7098 -94058.5901 142.8648 0.0000 0.0000 0.0000 -80372.0742 0.0000 -80372.0742 -80372.0742 0.0000 -4407.2770 -4226.4444 369451.9076 -4407.2770 -4226.4444 LINE MINIMIZER BRACKET: DX 0.0004608 5.12e-05 DU -308.23 2.49446 DUDX -2.59479e+06 -8309.9 106617 PRESSURE: 324 -4673.35 -89.4408 -26.7292 -89.4408 -4630.07 100.662 -26.7292 100.662 -3915.7 GPRESSURE: 324 -4341.06 -101.124 -101.653 -114.463 -4535.07 116.291 -78.2382 54.2462 -3801.2 ENERGY: 324 2594.8216 4616.0057 6306.9251 25.6954 -94058.8057 143.2728 0.0000 0.0000 0.0000 -80372.0851 0.0000 -80372.0851 -80372.0851 0.0000 -4406.3765 -4225.7785 369451.9076 -4406.3765 -4225.7785 LINE MINIMIZER BRACKET: DX 5.12e-06 4.608e-05 DU -0.0108589 2.50532 DUDX -8309.9 2985.56 106617 LINE MINIMIZER REDUCING GRADIENT FROM 567503 TO 567.503 PRESSURE: 325 -4662.72 -76.9094 -23.5912 -76.9094 -4619.2 93.3526 -23.5912 93.3526 -3916.88 GPRESSURE: 325 -4404.78 -99.0153 -89.0996 -93.3398 -4540.06 111.543 -61.2085 53.9755 -3817.62 ENERGY: 325 2566.0228 4584.0070 6305.7534 25.8727 -94068.6866 117.3537 0.0000 0.0000 0.0000 -80469.6771 0.0000 -80469.6771 -80469.6771 0.0000 -4399.6023 -4254.1549 369451.9076 -4399.6023 -4254.1549 PRESSURE: 326 -4642.46 -68.9349 -21.7939 -68.9349 -4607.88 88.6304 -21.7939 88.6304 -3914.66 GPRESSURE: 326 -4438.64 -101.22 -80.4029 -83.5657 -4543.85 109.061 -52.6981 54.8462 -3832.11 ENERGY: 326 2549.7250 4555.8644 6304.6654 26.0619 -94078.5768 101.5591 0.0000 0.0000 0.0000 -80540.7009 0.0000 -80540.7009 -80540.7009 0.0000 -4388.3339 -4271.5331 369451.9076 -4388.3339 -4271.5331 PRESSURE: 327 -4594.65 -61.0583 -19.2876 -61.0583 -4586.12 84.4471 -19.2876 84.4471 -3907.56 GPRESSURE: 327 -4465.77 -113.103 -67.0739 -81.6459 -4549.41 108.04 -46.0744 58.47 -3858.46 ENERGY: 327 2550.8791 4514.5413 6302.8134 26.4796 -94098.3595 86.1938 0.0000 0.0000 0.0000 -80617.4523 0.0000 -80617.4523 -80617.4523 0.0000 -4362.7767 -4291.2140 369451.9076 -4362.7767 -4291.2140 PRESSURE: 328 -4519.22 -62.7214 -13.7107 -62.7214 -4555.02 91.387 -13.7107 91.387 -3901.6 GPRESSURE: 328 -4477.75 -157.092 -46.1596 -111.973 -4553.86 106.038 -35.6647 71.0509 -3903.76 ENERGY: 328 2669.7884 4504.0408 6300.1878 27.4973 -94138.1771 85.4342 0.0000 0.0000 0.0000 -80551.2287 0.0000 -80551.2287 -80551.2287 0.0000 -4325.2818 -4311.7869 369451.9076 -4325.2818 -4311.7869 LINE MINIMIZER BRACKET: DX 0.000397823 0.000795647 DU -76.7514 66.2236 DUDX -297911 -93979 244184 PRESSURE: 329 -4570.74 -59.6654 -17.9145 -59.6654 -4576.04 84.3662 -17.9145 84.3662 -3904.37 GPRESSURE: 329 -4470.69 -122.276 -60.6141 -85.6846 -4551.72 108.605 -44.3177 61.0875 -3871.81 ENERGY: 329 2567.9610 4502.1996 6302.0522 26.7242 -94108.8972 83.0614 0.0000 0.0000 0.0000 -80626.8987 0.0000 -80626.8987 -80626.8987 0.0000 -4350.3856 -4298.0747 369451.9076 -4350.3856 -4298.0747 LINE MINIMIZER BRACKET: DX 0.000210974 0.000584673 DU -9.44636 75.6699 DUDX -93979 3772.76 244184 PRESSURE: 330 -4573.03 -59.7372 -18.0533 -59.7372 -4576.99 84.3173 -18.0533 84.3173 -3904.64 GPRESSURE: 330 -4470.34 -121.279 -61.2509 -85.1704 -4551.51 108.538 -44.4787 60.8076 -3870.48 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 330 2565.7708 4503.1129 6302.1204 26.6990 -94107.8398 83.2637 0.0000 0.0000 0.0000 -80626.8731 0.0000 -80626.8731 -80626.8731 0.0000 -4351.5535 -4297.4458 369451.9076 -4351.5535 -4297.4458 LINE MINIMIZER BRACKET: DX 2.10974e-05 0.000584673 DU -0.0255898 75.6699 DUDX -5804.54 3772.76 244184 PRESSURE: 331 -4571.6 -59.6881 -17.9683 -59.6881 -4576.4 84.3418 -17.9683 84.3418 -3904.47 GPRESSURE: 331 -4470.56 -121.894 -60.8561 -85.4845 -4551.65 108.575 -44.3799 60.9769 -3871.31 ENERGY: 331 2567.1199 4502.5367 6302.0778 26.7147 -94108.4964 83.1353 0.0000 0.0000 0.0000 -80626.9120 0.0000 -80626.9120 -80626.9120 0.0000 -4350.8248 -4297.8375 369451.9076 -4350.8248 -4297.8375 LINE MINIMIZER BRACKET: DX 1.3115e-05 7.98239e-06 DU -0.0389731 0.0133833 DUDX -5804.54 153.735 3772.76 LINE MINIMIZER REDUCING GRADIENT FROM 392885 TO 392.885 PRESSURE: 332 -4528.61 -67.7741 -26.9521 -67.7741 -4560.92 91.1641 -26.9521 91.1641 -3878.69 GPRESSURE: 332 -4458.5 -123.472 -72.3612 -91.6467 -4545.94 107.453 -52.1538 63.8897 -3857.98 ENERGY: 332 2527.5163 4470.5373 6300.4484 26.4186 -94130.1256 78.2966 0.0000 0.0000 0.0000 -80726.9084 0.0000 -80726.9084 -80726.9084 0.0000 -4322.7418 -4287.4722 369451.9076 -4322.7418 -4287.4722 PRESSURE: 333 -4490.62 -74.9289 -35.16 -74.9289 -4547.92 98.0095 -35.16 98.0095 -3856.37 GPRESSURE: 333 -4447.13 -124.192 -83.3123 -96.1676 -4540.6 106.4 -59.0095 65.7422 -3845.08 ENERGY: 333 2502.6680 4446.8735 6298.8692 26.1553 -94151.7799 74.7889 0.0000 0.0000 0.0000 -80802.4251 0.0000 -80802.4251 -80802.4251 0.0000 -4298.2994 -4277.6038 369451.9076 -4298.2994 -4277.6038 PRESSURE: 334 -4429.77 -86.2982 -49.0992 -86.2982 -4530.15 111.691 -49.0992 111.691 -3822.12 GPRESSURE: 334 -4427 -123.047 -102.817 -101.4 -4530.84 102.572 -70.0083 66.3069 -3820.55 ENERGY: 334 2497.7139 4425.1160 6296.0724 25.7221 -94195.1230 71.2972 0.0000 0.0000 0.0000 -80879.2014 0.0000 -80879.2014 -80879.2014 0.0000 -4260.6772 -4259.4649 369451.9076 -4260.6772 -4259.4649 PRESSURE: 335 -4368.71 -96.7713 -65.1546 -96.7713 -4529.53 132.762 -65.1546 132.762 -3791.96 GPRESSURE: 335 -4400.66 -110.789 -129.646 -98.3395 -4509.97 72.7733 -77.6834 44.4163 -3765.66 ENERGY: 335 2669.0254 4478.4136 6292.4433 25.2097 -94282.2270 79.4652 0.0000 0.0000 0.0000 -80737.6698 0.0000 -80737.6698 -80737.6698 0.0000 -4230.0635 -4225.4292 369451.9076 -4230.0635 -4225.4292 LINE MINIMIZER BRACKET: DX 0.000570248 0.0011405 DU -76.7763 141.532 DUDX -221505 -47910 294439 PRESSURE: 336 -4416.5 -88.7378 -52.3392 -88.7378 -4527.29 115.334 -52.3392 115.334 -3815.03 GPRESSURE: 336 -4422.2 -122.106 -107.589 -102.032 -4528.32 100.695 -72.3573 65.5223 -3813.86 ENERGY: 336 2507.0404 4425.0571 6295.4026 25.6229 -94207.2357 71.1219 0.0000 0.0000 0.0000 -80882.9909 0.0000 -80882.9909 -80882.9909 0.0000 -4252.9394 -4254.7917 369451.9076 -4252.9394 -4254.7917 LINE MINIMIZER BRACKET: DX 0.000158834 0.000981661 DU -3.78953 145.321 DUDX -47910 286.606 294439 LINE MINIMIZER REDUCING GRADIENT FROM 310782 TO 310.782 PRESSURE: 337 -4408.27 -91.6027 -89.5081 -91.6027 -4544.09 107.4 -89.5081 107.4 -3815.25 GPRESSURE: 337 -4431.18 -120.462 -125.292 -103.226 -4576.06 110.109 -99.9673 74.2981 -3830.01 ENERGY: 337 2476.0265 4386.9039 6293.3407 26.0956 -94250.7583 66.5640 0.0000 0.0000 0.0000 -81001.8277 0.0000 -81001.8277 -81001.8277 0.0000 -4255.8718 -4279.0840 369451.9076 -4255.8718 -4279.0840 PRESSURE: 338 -4409.35 -97.4229 -128.085 -97.4229 -4574.26 100.661 -128.085 100.661 -3830.49 GPRESSURE: 338 -4442.31 -120.844 -145.221 -103.99 -4628.89 120.044 -129.363 84.4327 -3849.15 ENERGY: 338 2499.4604 4368.7403 6291.6392 26.7785 -94294.5218 65.5054 0.0000 0.0000 0.0000 -81042.3981 0.0000 -81042.3981 -81042.3981 0.0000 -4271.3646 -4306.7800 369451.9076 -4271.3646 -4306.7800 PRESSURE: 339 -4439.79 -116.829 -209.443 -116.829 -4678.06 91.0367 -209.443 91.0367 -3906.4 GPRESSURE: 339 -4473.4 -125.42 -189.123 -104.617 -4751.85 140.638 -193.703 107.622 -3895.75 ENERGY: 339 2706.8755 4394.1610 6288.9962 28.9692 -94382.6633 71.7109 0.0000 0.0000 0.0000 -80891.9505 0.0000 -80891.9505 -80891.9505 0.0000 -4341.4162 -4373.6646 369451.9076 -4341.4162 -4373.6646 LINE MINIMIZER BRACKET: DX 0.000509548 0.0010191 DU -40.5705 150.448 DUDX -156162 -3378.09 297691 PRESSURE: 340 -4410.71 -98.8898 -135.955 -98.8898 -4582.01 99.4663 -135.955 99.4663 -3835.35 GPRESSURE: 340 -4444.86 -121.073 -149.401 -104.059 -4640.15 122.065 -135.451 86.5988 -3853.33 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 340 2510.6349 4367.5387 6291.3335 26.9439 -94303.3117 65.6536 0.0000 0.0000 0.0000 -81041.2072 0.0000 -81041.2072 -81041.2072 0.0000 -4276.0224 -4312.7777 369451.9076 -4276.0224 -4312.7777 LINE MINIMIZER BRACKET: DX 0.000509548 0.00010191 DU -40.5705 1.19092 DUDX -156162 -3378.09 26984.5 PRESSURE: 341 -4409.49 -97.5884 -128.958 -97.5884 -4575.09 100.528 -128.958 100.528 -3831.03 GPRESSURE: 341 -4442.59 -120.873 -145.68 -104.005 -4630.13 120.274 -130.034 84.6782 -3849.63 ENERGY: 341 2500.6062 4368.5649 6291.6044 26.7965 -94295.5117 65.5164 0.0000 0.0000 0.0000 -81042.4233 0.0000 -81042.4233 -81042.4233 0.0000 -4271.8659 -4307.4493 369451.9076 -4271.8659 -4307.4493 LINE MINIMIZER BRACKET: DX 1.14265e-05 9.04832e-05 DU -0.0252191 1.21614 DUDX -3378.09 29.1938 26984.5 LINE MINIMIZER REDUCING GRADIENT FROM 317961 TO 317.961 PRESSURE: 342 -4401.97 -89.7649 -120.822 -89.7649 -4534.35 80.4285 -120.822 80.4285 -3839 GPRESSURE: 342 -4441.35 -111.053 -122.211 -92.3009 -4604.07 110.843 -119.453 82.3022 -3857.79 ENERGY: 342 2482.0974 4333.6620 6288.6664 25.9423 -94343.9001 64.8389 0.0000 0.0000 0.0000 -81148.6931 0.0000 -81148.6931 -81148.6931 0.0000 -4258.4421 -4301.0672 369451.9076 -4258.4421 -4301.0672 PRESSURE: 343 -4407.36 -85.8537 -114.18 -85.8537 -4506.47 61.8426 -114.18 61.8426 -3858.35 GPRESSURE: 343 -4443.02 -103.775 -99.849 -82.2739 -4583.69 102.295 -110.528 81.1563 -3867.07 ENERGY: 343 2502.3001 4321.0922 6285.9333 25.2408 -94392.5835 66.7530 0.0000 0.0000 0.0000 -81191.2642 0.0000 -81191.2642 -81191.2642 0.0000 -4257.3924 -4297.9265 369451.9076 -4257.3924 -4297.9265 PRESSURE: 344 -4454.73 -88.7139 -109.368 -88.7139 -4492.02 29.9182 -109.368 29.9182 -3929.52 GPRESSURE: 344 -4452.98 -94.7538 -60.3796 -70.3729 -4560.21 84.9558 -96.8484 81.33 -3888.79 ENERGY: 344 2658.5970 4364.2387 6280.9144 24.2068 -94490.5008 78.3473 0.0000 0.0000 0.0000 -81084.1966 0.0000 -81084.1966 -81084.1966 0.0000 -4292.0919 -4300.6621 369451.9076 -4292.0919 -4300.6621 LINE MINIMIZER BRACKET: DX 0.000434455 0.000868911 DU -42.5711 107.068 DUDX -171250 -24366.6 270734 PRESSURE: 345 -4409.94 -85.5168 -113.122 -85.5168 -4502.49 58.3231 -113.122 58.3231 -3863.55 GPRESSURE: 345 -4443.66 -102.574 -95.5395 -80.5092 -4580.29 100.633 -108.936 81.0553 -3869.09 ENERGY: 345 2510.9383 4321.3387 6285.4127 25.1165 -94402.3388 67.4300 0.0000 0.0000 0.0000 -81192.1024 0.0000 -81192.1024 -81192.1024 0.0000 -4258.6605 -4297.6776 369451.9076 -4258.6605 -4297.6776 LINE MINIMIZER BRACKET: DX 8.68911e-05 0.00078202 DU -0.838144 107.906 DUDX -24366.6 5089.46 270734 PRESSURE: 346 -4409.45 -85.573 -113.296 -85.573 -4503.15 58.9283 -113.296 58.9283 -3862.62 GPRESSURE: 346 -4443.53 -102.785 -96.2776 -80.8159 -4580.87 100.923 -109.205 81.0717 -3868.73 ENERGY: 346 2509.3370 4321.2301 6285.5021 25.1376 -94400.6526 67.3061 0.0000 0.0000 0.0000 -81192.1397 0.0000 -81192.1397 -81192.1397 0.0000 -4258.4052 -4297.7107 369451.9076 -4258.4052 -4297.7107 LINE MINIMIZER BRACKET: DX 7.18854e-05 1.50057e-05 DU -0.875487 0.037343 DUDX -24366.6 0.420382 5089.46 LINE MINIMIZER REDUCING GRADIENT FROM 278493 TO 278.493 PRESSURE: 347 -4425.14 -94.06 -122.611 -94.06 -4548.45 76.4941 -122.611 76.4941 -3882.23 GPRESSURE: 347 -4452.83 -108.742 -94.6391 -84.7549 -4609.21 103.666 -112.454 88.1721 -3875.56 ENERGY: 347 2483.2642 4294.0381 6282.5685 25.0678 -94449.4361 72.8967 0.0000 0.0000 0.0000 -81291.6008 0.0000 -81291.6008 -81291.6008 0.0000 -4285.2714 -4312.5343 369451.9076 -4285.2714 -4312.5343 PRESSURE: 348 -4447.8 -102.23 -135.653 -102.23 -4602.97 94.6536 -135.653 94.6536 -3912.11 GPRESSURE: 348 -4459.75 -115.877 -91.9917 -88.2333 -4639.97 107.391 -114.084 95.5524 -3882.66 ENERGY: 348 2482.5559 4280.0056 6279.7503 25.0122 -94498.6081 80.5590 0.0000 0.0000 0.0000 -81350.7250 0.0000 -81350.7250 -81350.7250 0.0000 -4320.9619 -4327.4620 369451.9076 -4320.9619 -4327.4620 PRESSURE: 349 -4509.58 -115.366 -171.64 -115.366 -4742.71 131.162 -171.64 131.162 -3999.7 GPRESSURE: 349 -4453.79 -134.906 -75.2007 -91.8891 -4709.01 118.995 -109.424 110.841 -3894.67 ENERGY: 349 2570.1965 4292.5855 6274.4968 24.9496 -94597.7411 104.6858 0.0000 0.0000 0.0000 -81330.8268 0.0000 -81330.8268 -81330.8268 0.0000 -4417.3285 -4352.4907 369451.9076 -4417.3285 -4352.4907 LINE MINIMIZER BRACKET: DX 0.000424243 0.000848486 DU -59.1242 19.8982 DUDX -188792 -88169.7 141256 PRESSURE: 350 -4470.06 -108.14 -148.497 -108.14 -4653.14 109.074 -148.497 109.074 -3942.41 GPRESSURE: 350 -4461.86 -122.548 -88.1173 -90.415 -4666.08 111.171 -113.92 101.501 -3888.01 TIMING: 350 CPU: 4.41997, 0.0112152/step Wall: 4.41997, 0.0112152/step, 0.011371 hours remaining, 3618.082031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 350 2502.1402 4278.5147 6277.6104 24.9793 -94537.6377 88.3990 0.0000 0.0000 0.0000 -81365.9941 0.0000 -81365.9941 -81365.9941 0.0000 -4355.2055 -4338.6481 369451.9076 -4355.2055 -4338.6481 LINE MINIMIZER BRACKET: DX 0.00033511 0.000513376 DU -15.269 35.1673 DUDX -88169.7 -1971.41 141256 PRESSURE: 351 -4473.8 -108.962 -150.635 -108.962 -4661.4 111.274 -150.635 111.274 -3947.57 GPRESSURE: 351 -4461.82 -123.642 -87.2834 -90.6662 -4670.21 111.821 -113.733 102.414 -3888.8 ENERGY: 351 2506.8184 4279.0356 6277.2899 24.9751 -94543.6473 89.7681 0.0000 0.0000 0.0000 -81365.7602 0.0000 -81365.7602 -81365.7602 0.0000 -4360.9251 -4340.2785 369451.9076 -4360.9251 -4340.2785 LINE MINIMIZER BRACKET: DX 0.00033511 5.13376e-05 DU -15.269 0.233871 DUDX -88169.7 -1971.41 11733.3 PRESSURE: 352 -4470.62 -108.272 -148.815 -108.272 -4654.38 109.406 -148.815 109.406 -3943.19 GPRESSURE: 352 -4461.86 -122.717 -87.9947 -90.4604 -4666.7 111.268 -113.892 101.639 -3888.14 ENERGY: 352 2502.8174 4278.5806 6277.5619 24.9786 -94538.5452 88.6026 0.0000 0.0000 0.0000 -81366.0040 0.0000 -81366.0040 -81366.0040 0.0000 -4356.0619 -4338.8963 369451.9076 -4356.0619 -4338.8963 LINE MINIMIZER BRACKET: DX 7.75303e-06 4.35846e-05 DU -0.00995472 0.243826 DUDX -1971.41 89.751 11733.3 LINE MINIMIZER REDUCING GRADIENT FROM 273162 TO 273.162 PRESSURE: 353 -4488.32 -100.223 -155.091 -100.223 -4672.97 110.059 -155.091 110.059 -3962.07 GPRESSURE: 353 -4474.81 -110.816 -100.592 -79.1694 -4670.75 106.271 -124.446 99.1358 -3904.61 ENERGY: 353 2493.8259 4249.7247 6274.3801 25.1340 -94590.9847 94.4209 0.0000 0.0000 0.0000 -81453.4990 0.0000 -81453.4990 -81453.4990 0.0000 -4374.4514 -4350.0552 369451.9076 -4374.4514 -4350.0552 PRESSURE: 354 -4516.25 -90.262 -164.068 -90.262 -4701.06 110.565 -164.068 110.565 -3989.37 GPRESSURE: 354 -4491.43 -98.3975 -114.296 -66.9417 -4676.28 101.189 -135.995 96.4494 -3922.18 ENERGY: 354 2506.7389 4234.9793 6271.3490 25.3359 -94643.8959 101.4089 0.0000 0.0000 0.0000 -81504.0840 0.0000 -81504.0840 -81504.0840 0.0000 -4402.2234 -4363.2978 369451.9076 -4402.2234 -4363.2978 PRESSURE: 355 -4600.31 -65.7248 -189.021 -65.7248 -4786.39 108.721 -189.021 108.721 -4067.35 GPRESSURE: 355 -4533.32 -72.4393 -144.662 -40.5041 -4690.9 90.7948 -162.163 90.782 -3960.32 ENERGY: 355 2595.5823 4250.0771 6265.9157 25.9004 -94750.6115 119.5864 0.0000 0.0000 0.0000 -81493.5497 0.0000 -81493.5497 -81493.5497 0.0000 -4484.6860 -4394.8466 369451.9076 -4484.6860 -4394.8466 LINE MINIMIZER BRACKET: DX 0.000388163 0.000776326 DU -50.585 10.5343 DUDX -177735 -82305 110263 PRESSURE: 356 -4547.86 -80.3584 -173.763 -80.3584 -4732.91 110.42 -173.763 110.42 -4019.09 GPRESSURE: 356 -4508.14 -87.3716 -126.924 -55.8308 -4682.05 96.7584 -146.794 94.0502 -3938.08 ENERGY: 356 2534.6015 4234.1683 6268.9087 25.5501 -94689.5598 108.4481 0.0000 0.0000 0.0000 -81517.8832 0.0000 -81517.8832 -81517.8832 0.0000 -4433.2853 -4376.0909 369451.9076 -4433.2853 -4376.0909 LINE MINIMIZER BRACKET: DX 0.000333225 0.000443101 DU -13.7991 24.3335 DUDX -82305 -100.317 110263 LINE MINIMIZER REDUCING GRADIENT FROM 286573 TO 286.573 PRESSURE: 357 -4571.69 -73.3722 -165.36 -73.3722 -4761.06 112.569 -165.36 112.569 -4016.47 GPRESSURE: 357 -4527.94 -79.1586 -134.434 -49.9301 -4702.31 103.924 -152.773 105.901 -3939.77 ENERGY: 357 2520.7640 4221.5109 6265.0269 24.9546 -94748.3216 114.6823 0.0000 0.0000 0.0000 -81601.3830 0.0000 -81601.3830 -81601.3830 0.0000 -4449.7434 -4390.0084 369451.9076 -4449.7434 -4390.0084 PRESSURE: 358 -4599.9 -66.0371 -158.423 -66.0371 -4798.34 115.344 -158.423 115.344 -4024.82 GPRESSURE: 358 -4544.52 -71.7289 -140.53 -43.3481 -4723.27 111.338 -158.096 117.248 -3942.57 ENERGY: 358 2528.2376 4221.0553 6261.4021 24.4649 -94807.5695 123.5319 0.0000 0.0000 0.0000 -81648.8778 0.0000 -81648.8778 -81648.8778 0.0000 -4474.3537 -4403.4554 369451.9076 -4474.3537 -4403.4554 PRESSURE: 359 -4670.8 -50.8984 -150.078 -50.8984 -4901.44 120.843 -150.078 120.843 -4073.67 GPRESSURE: 359 -4571.14 -58.0508 -151.842 -29.2651 -4766.74 126.063 -168.824 139.21 -3952.86 ENERGY: 359 2610.0156 4254.6257 6254.8040 23.7434 -94927.4442 148.4190 0.0000 0.0000 0.0000 -81635.8367 0.0000 -81635.8367 -81635.8367 0.0000 -4548.6371 -4430.2471 369451.9076 -4548.6371 -4430.2471 LINE MINIMIZER BRACKET: DX 0.000354661 0.000709323 DU -47.4948 13.0411 DUDX -184515 -83312.2 121139 PRESSURE: 360 -4626.63 -59.8147 -154.029 -59.8147 -4835.72 117.737 -154.029 117.737 -4039.71 GPRESSURE: 360 -4556.42 -65.9115 -145.072 -37.6066 -4740.72 117.43 -162.32 126.305 -3945.97 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 360 2550.6361 4229.4689 6258.6126 24.1309 -94856.4149 132.5632 0.0000 0.0000 0.0000 -81661.0031 0.0000 -81661.0031 -81661.0031 0.0000 -4500.6866 -4414.3690 369451.9076 -4500.6866 -4414.3690 LINE MINIMIZER BRACKET: DX 0.000290544 0.000418778 DU -12.1253 25.1664 DUDX -83312.2 -306.206 121139 PRESSURE: 361 -4630.77 -58.9273 -153.498 -58.9273 -4841.66 118.06 -153.498 118.06 -4042.48 GPRESSURE: 361 -4558.04 -65.1072 -145.718 -36.7817 -4743.27 118.287 -162.936 127.586 -3946.59 ENERGY: 361 2555.1077 4231.3097 6258.2220 24.0874 -94863.5011 133.9950 0.0000 0.0000 0.0000 -81660.7793 0.0000 -81660.7793 -81660.7793 0.0000 -4504.9683 -4415.9661 369451.9076 -4504.9683 -4415.9661 LINE MINIMIZER BRACKET: DX 0.000290544 4.18778e-05 DU -12.1253 0.223805 DUDX -83312.2 -306.206 11711.2 PRESSURE: 362 -4627.04 -59.7246 -153.974 -59.7246 -4836.32 117.774 -153.974 117.774 -4039.97 GPRESSURE: 362 -4556.59 -65.8291 -145.135 -37.5234 -4740.98 117.521 -162.38 126.438 -3946.03 ENERGY: 362 2551.0690 4229.6460 6258.5735 24.1265 -94857.1252 132.7049 0.0000 0.0000 0.0000 -81661.0053 0.0000 -81661.0053 -81661.0053 0.0000 -4501.1116 -4414.5308 369451.9076 -4501.1116 -4414.5308 LINE MINIMIZER BRACKET: DX 4.18778e-06 3.76901e-05 DU -0.00224599 0.226051 DUDX -306.206 894.683 11711.2 PRESSURE: 363 -4626.91 -59.7528 -153.991 -59.7528 -4836.13 117.762 -153.991 117.762 -4039.9 GPRESSURE: 363 -4556.53 -65.8547 -145.116 -37.5492 -4740.89 117.492 -162.362 126.396 -3946.01 ENERGY: 363 2550.9333 4229.5905 6258.5857 24.1279 -94856.9037 132.6606 0.0000 0.0000 0.0000 -81661.0057 0.0000 -81661.0057 -81661.0057 0.0000 -4500.9791 -4414.4807 369451.9076 -4500.9791 -4414.4807 LINE MINIMIZER BRACKET: DX 2.87865e-06 1.30913e-06 DU -0.00260688 0.000360891 DUDX -306.206 519.249 894.683 LINE MINIMIZER REDUCING GRADIENT FROM 283037 TO 283.037 PRESSURE: 364 -4627.67 -60.7571 -147.392 -60.7571 -4859.93 110.787 -147.392 110.787 -4044.34 GPRESSURE: 364 -4553.68 -69.8252 -141.346 -36.4807 -4754.85 115.121 -158.633 122.922 -3949.54 ENERGY: 364 2542.0950 4213.0756 6255.0128 24.2450 -94920.9677 142.0882 0.0000 0.0000 0.0000 -81744.4511 0.0000 -81744.4511 -81744.4511 0.0000 -4510.6475 -4419.3556 369451.9076 -4510.6475 -4419.3556 PRESSURE: 365 -4634.62 -61.8219 -142.049 -61.8219 -4891.82 103.308 -142.049 103.308 -4055.04 GPRESSURE: 365 -4549.87 -74.2672 -138.14 -35.3186 -4768.61 112.536 -155.461 119.229 -3953.36 ENERGY: 365 2548.8709 4204.1040 6251.6094 24.3916 -94985.3597 153.6835 0.0000 0.0000 0.0000 -81802.7004 0.0000 -81802.7004 -81802.7004 0.0000 -4527.1609 -4423.9448 369451.9076 -4527.1609 -4423.9448 PRESSURE: 366 -4668.61 -62.5107 -136.127 -62.5107 -4981.17 85.7849 -136.127 85.7849 -4093.78 GPRESSURE: 366 -4539.5 -84.3784 -135.962 -31.6105 -4796.55 106.352 -152.834 111.524 -3962.07 ENERGY: 366 2612.0561 4207.9288 6245.1832 24.7757 -95115.9166 184.0707 0.0000 0.0000 0.0000 -81841.9021 0.0000 -81841.9021 -81841.9021 0.0000 -4581.1857 -4432.7036 369451.9076 -4581.1857 -4432.7036 PRESSURE: 367 -4783.57 -39.8616 -158.998 -39.8616 -5249.86 22.5022 -158.998 22.5022 -4211.03 GPRESSURE: 367 -4436.32 -125.075 -188.336 12.169 -4858.93 74.1098 -205.061 99.4302 -3959.77 ENERGY: 367 2956.4920 4299.9494 6233.3557 25.9206 -95383.3225 307.0664 0.0000 0.0000 0.0000 -81560.5383 0.0000 -81560.5383 -81560.5383 0.0000 -4748.1534 -4418.3388 369451.9076 -4748.1534 -4418.3388 LINE MINIMIZER BRACKET: DX 0.000676973 0.00135395 DU -39.2018 281.364 DUDX -135173 21345.4 428826 PRESSURE: 368 -4662.56 -62.5583 -136.439 -62.5583 -4967.19 88.4064 -136.439 88.4064 -4087.37 GPRESSURE: 368 -4541.33 -82.828 -135.704 -32.2428 -4792.77 107.292 -152.687 112.553 -3960.89 ENERGY: 368 2599.5365 4205.7565 6246.0254 24.7168 -95098.2234 179.3186 0.0000 0.0000 0.0000 -81842.8696 0.0000 -81842.8696 -81842.8696 0.0000 -4572.3740 -4431.6651 369451.9076 -4572.3740 -4431.6651 LINE MINIMIZER BRACKET: DX 0.000585808 9.11657e-05 DU -40.1692 0.967436 DUDX -135173 -617.181 21345.4 PRESSURE: 369 -4663.16 -62.5616 -136.407 -62.5616 -4968.56 88.1546 -136.407 88.1546 -4088.01 GPRESSURE: 369 -4541.17 -82.9862 -135.727 -32.1883 -4793.15 107.206 -152.699 112.455 -3961.02 ENERGY: 369 2600.7309 4205.9507 6245.9409 24.7226 -95100.0005 179.7831 0.0000 0.0000 0.0000 -81842.8723 0.0000 -81842.8723 -81842.8723 0.0000 -4573.2446 -4431.7813 369451.9076 -4573.2446 -4431.7813 LINE MINIMIZER BRACKET: DX 9.11657e-06 8.20491e-05 DU -0.00270009 0.970136 DUDX -617.181 1563.62 21345.4 PRESSURE: 370 -4662.92 -62.5616 -136.425 -62.5616 -4967.99 88.2651 -136.425 88.2651 -4087.75 GPRESSURE: 370 -4541.25 -82.9211 -135.721 -32.213 -4792.99 107.246 -152.698 112.501 -3960.98 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 370 2600.2272 4205.8685 6245.9764 24.7202 -95099.2615 179.5876 0.0000 0.0000 0.0000 -81842.8817 0.0000 -81842.8817 -81842.8817 0.0000 -4572.8865 -4431.7407 369451.9076 -4572.8865 -4431.7407 LINE MINIMIZER BRACKET: DX 5.2842e-06 3.83237e-06 DU -0.0120894 0.00938932 DUDX -617.181 646.471 1563.62 PRESSURE: 371 -4662.88 -62.5614 -136.43 -62.5614 -4967.9 88.2813 -136.43 88.2813 -4087.71 GPRESSURE: 371 -4541.26 -82.9111 -135.723 -32.2164 -4792.96 107.252 -152.701 112.508 -3960.97 ENERGY: 371 2600.1509 4205.8560 6245.9818 24.7198 -95099.1460 179.5579 0.0000 0.0000 0.0000 -81842.8795 0.0000 -81842.8795 -81842.8795 0.0000 -4572.8288 -4431.7312 369451.9076 -4572.8288 -4431.7312 LINE MINIMIZER BRACKET: DX 5.82092e-07 3.83237e-06 DU -0.0021305 0.00938932 DUDX 507.18 646.471 1563.62 PRESSURE: 372 -4662.92 -62.5616 -136.425 -62.5616 -4967.99 88.2651 -136.425 88.2651 -4087.75 GPRESSURE: 372 -4541.25 -82.9211 -135.721 -32.213 -4792.99 107.246 -152.698 112.501 -3960.98 ENERGY: 372 2600.2272 4205.8685 6245.9764 24.7202 -95099.2615 179.5876 0.0000 0.0000 0.0000 -81842.8817 0.0000 -81842.8817 -81842.8817 0.0000 -4572.8865 -4431.7407 369451.9076 -4572.8865 -4431.7407 LINE MINIMIZER REDUCING GRADIENT FROM 278299 TO 278.299 PRESSURE: 373 -4656.25 -49.034 -113.454 -49.034 -4960.46 73.2791 -113.454 73.2791 -4061.67 GPRESSURE: 373 -4534.77 -83.2563 -122.232 -22.6143 -4782.27 88.2983 -130.485 98.2342 -3970.68 ENERGY: 373 2592.0588 4189.2814 6238.5175 24.3926 -95238.6670 207.0463 0.0000 0.0000 0.0000 -81987.3704 0.0000 -81987.3704 -81987.3704 0.0000 -4559.4617 -4429.2402 369451.9076 -4559.4617 -4429.2402 PRESSURE: 374 -4668.4 -32.9099 -96.9242 -32.9099 -4981.81 57.7009 -96.9242 57.7009 -4065.01 GPRESSURE: 374 -4524.39 -84.0867 -113.724 -11.4842 -4775.71 69.4243 -112.989 85.4151 -3981.71 ENERGY: 374 2627.6140 4194.6787 6231.5380 24.0893 -95380.3697 241.0654 0.0000 0.0000 0.0000 -82061.3843 0.0000 -82061.3843 -82061.3843 0.0000 -4571.7371 -4427.2731 369451.9076 -4571.7371 -4427.2731 PRESSURE: 375 -4738.41 11.4348 -87.762 11.4348 -5109.63 21.2948 -87.762 21.2948 -4149.45 GPRESSURE: 375 -4476.39 -89.7376 -123.544 20.0191 -4775.78 29.0844 -101.942 64.7059 -3999.42 ENERGY: 375 2825.5767 4270.2391 6219.1395 23.5555 -95670.8212 338.3947 0.0000 0.0000 0.0000 -81993.9156 0.0000 -81993.9156 -81993.9156 0.0000 -4665.8320 -4417.1973 369451.9076 -4665.8320 -4417.1973 LINE MINIMIZER BRACKET: DX 0.000647035 0.00129407 DU -74.0139 67.4686 DUDX -169012 -60028.3 168988 PRESSURE: 376 -4682.09 -22.866 -90.8662 -22.866 -5005.16 48.8935 -90.8662 48.8935 -4078.26 GPRESSURE: 376 -4516.38 -84.866 -111.875 -4.55811 -4774.14 59.2207 -106.116 79.2412 -3987.78 ENERGY: 376 2664.2164 4206.4872 6228.0111 23.9369 -95457.2680 262.5586 0.0000 0.0000 0.0000 -82072.0577 0.0000 -82072.0577 -82072.0577 0.0000 -4588.5022 -4426.0994 369451.9076 -4588.5022 -4426.0994 LINE MINIMIZER BRACKET: DX 0.000346279 0.000947791 DU -10.6734 78.142 DUDX -60028.3 -1054.39 168988 PRESSURE: 377 -4686.67 -19.9038 -89.6425 -19.9038 -5012.89 46.4042 -89.6425 46.4042 -4083.21 GPRESSURE: 377 -4513.81 -85.1318 -111.846 -2.49493 -4773.84 56.3975 -104.669 77.6382 -3989.4 ENERGY: 377 2676.3413 4210.7954 6227.0719 23.8964 -95478.4327 268.9174 0.0000 0.0000 0.0000 -82071.4102 0.0000 -82071.4102 -82071.4102 0.0000 -4594.2565 -4425.6858 369451.9076 -4594.2565 -4425.6858 LINE MINIMIZER BRACKET: DX 0.000346279 9.47791e-05 DU -10.6734 0.647451 DUDX -60028.3 -1054.39 15260.3 PRESSURE: 378 -4682.52 -22.5726 -90.7377 -22.5726 -5005.9 48.633 -90.7377 48.633 -4078.73 GPRESSURE: 378 -4516.11 -84.8909 -111.865 -4.35381 -4774.1 58.9257 -105.965 79.0652 -3987.94 ENERGY: 378 2665.3883 4206.8973 6227.9167 23.9329 -95459.3736 263.1847 0.0000 0.0000 0.0000 -82072.0537 0.0000 -82072.0537 -82072.0537 0.0000 -4589.0465 -4426.0513 369451.9076 -4589.0465 -4426.0513 LINE MINIMIZER BRACKET: DX 0.000346279 9.47791e-06 DU -10.6734 0.00396262 DUDX -60028.3 -1054.39 573.013 PRESSURE: 379 -4682.24 -22.7539 -90.8229 -22.7539 -5005.41 48.8067 -90.8229 48.8067 -4078.42 GPRESSURE: 379 -4516.28 -84.8677 -111.875 -4.47789 -4774.11 59.1215 -106.064 79.1854 -3987.83 ENERGY: 379 2664.6350 4206.6335 6227.9773 23.9355 -95458.0148 262.7825 0.0000 0.0000 0.0000 -82072.0510 0.0000 -82072.0510 -82072.0510 0.0000 -4588.6892 -4426.0746 369451.9076 -4588.6892 -4426.0746 LINE MINIMIZER BRACKET: DX 0.000346279 3.39339e-06 DU -10.6734 0.00664719 DUDX -60028.3 -1054.39 -471.871 PRESSURE: 380 -4682.09 -22.866 -90.8662 -22.866 -5005.16 48.8935 -90.8662 48.8935 -4078.26 GPRESSURE: 380 -4516.38 -84.866 -111.875 -4.55811 -4774.14 59.2207 -106.116 79.2412 -3987.78 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 380 2664.2164 4206.4872 6228.0111 23.9369 -95457.2681 262.5586 0.0000 0.0000 0.0000 -82072.0577 0.0000 -82072.0577 -82072.0577 0.0000 -4588.5022 -4426.0994 369451.9076 -4588.5022 -4426.0994 LINE MINIMIZER REDUCING GRADIENT FROM 513475 TO 513.475 PRESSURE: 381 -4730.93 -25.2173 -94.007 -25.2173 -5058.61 73.6341 -94.007 73.6341 -4083.02 GPRESSURE: 381 -4571.25 -91.7735 -114.928 -18.4442 -4841.59 76.239 -101.929 96.7839 -4002.84 ENERGY: 381 2614.8760 4221.8205 6218.7951 23.8728 -95652.7634 301.7048 0.0000 0.0000 0.0000 -82271.6942 0.0000 -82271.6942 -82271.6942 0.0000 -4624.1868 -4471.8947 369451.9076 -4624.1868 -4471.8947 PRESSURE: 382 -4805.55 -29.4015 -99.807 -29.4015 -5176.34 97.9116 -99.807 97.9116 -4129.47 GPRESSURE: 382 -4606.73 -110.234 -114.502 -36.7522 -4927.05 92.3336 -96.0099 115.624 -4016.92 ENERGY: 382 2675.8295 4278.3462 6210.2547 23.8984 -95852.0091 360.1539 0.0000 0.0000 0.0000 -82303.5263 0.0000 -82303.5263 -82303.5263 0.0000 -4703.7884 -4516.8996 369451.9076 -4703.7884 -4516.8996 PRESSURE: 383 1019.57 -252.852 -647.961 -252.852 -5609.02 160.809 -647.961 160.809 -4314.75 GPRESSURE: 383 3664.68 -2862.01 2612.38 -378.215 -5056.43 25.0588 -795.377 389.539 -4273.89 ENERGY: 383 3097.8151 4484.6555 6195.4755 24.6459 -96262.3419 3220.5127 0.0000 0.0000 0.0000 -79239.2371 0.0000 -79239.2371 -79239.2371 0.0000 -2968.0699 -1888.5465 369451.9076 -2968.0699 -1888.5465 LINE MINIMIZER BRACKET: DX 0.000549709 0.00109942 DU -31.8321 3064.29 DUDX -214097 115395 1.2613e+07 PRESSURE: 384 -4782.36 -26.9398 -98.8158 -26.9398 -5130.09 90.2809 -98.8158 90.2809 -4109.84 GPRESSURE: 384 -4601.2 -101.259 -116.388 -29.3491 -4896.95 87.4242 -99.2506 109.656 -4012.85 ENERGY: 384 2643.9689 4254.9724 6213.0193 23.8763 -95785.2705 336.4117 0.0000 0.0000 0.0000 -82313.0218 0.0000 -82313.0218 -82313.0218 0.0000 -4674.0965 -4503.6690 369451.9076 -4674.0965 -4503.6690 LINE MINIMIZER BRACKET: DX 0.000366694 0.000183014 DU -41.3276 9.49551 DUDX -214097 -7820.26 115395 PRESSURE: 385 -4785 -27.1032 -99.0355 -27.1032 -5134.44 91.0678 -99.0355 91.0678 -4111.68 GPRESSURE: 385 -4602.27 -101.96 -116.374 -29.9937 -4899.94 87.941 -99.0602 110.278 -4013.36 ENERGY: 385 2646.6464 4257.1098 6212.7392 23.8779 -95791.9689 338.4969 0.0000 0.0000 0.0000 -82313.0988 0.0000 -82313.0988 -82313.0988 0.0000 -4677.0412 -4505.1937 369451.9076 -4677.0412 -4505.1937 LINE MINIMIZER BRACKET: DX 1.83014e-05 0.000164713 DU -0.0769751 9.57248 DUDX -7820.26 3417.04 115395 PRESSURE: 386 -4784.42 -27.0666 -98.9857 -27.0666 -5133.47 90.896 -98.9857 90.896 -4111.27 GPRESSURE: 386 -4602.05 -101.801 -116.378 -29.8486 -4899.29 87.829 -99.102 110.144 -4013.25 ENERGY: 386 2646.0364 4256.6268 6212.8019 23.8775 -95790.4761 338.0252 0.0000 0.0000 0.0000 -82313.1083 0.0000 -82313.1083 -82313.1083 0.0000 -4676.3882 -4504.8633 369451.9076 -4676.3882 -4504.8633 LINE MINIMIZER BRACKET: DX 1.41996e-05 4.10184e-06 DU -0.0865099 0.00953487 DUDX -7820.26 883.416 3417.04 PRESSURE: 387 -4784.22 -27.0439 -98.9683 -27.0439 -5133.14 90.8444 -98.9683 90.8444 -4111.12 GPRESSURE: 387 -4601.96 -101.736 -116.378 -29.7889 -4899.06 87.7981 -99.1167 110.105 -4013.21 ENERGY: 387 2645.8266 4256.4601 6212.8236 23.8774 -95789.9563 337.8625 0.0000 0.0000 0.0000 -82313.1061 0.0000 -82313.1061 -82313.1061 0.0000 -4676.1594 -4504.7453 369451.9076 -4676.1594 -4504.7453 LINE MINIMIZER BRACKET: DX 1.41996e-06 4.10184e-06 DU -0.00219841 0.00953487 DUDX 8.46462 883.416 3417.04 PRESSURE: 388 -4784.42 -27.0666 -98.9857 -27.0666 -5133.47 90.896 -98.9857 90.896 -4111.27 GPRESSURE: 388 -4602.05 -101.801 -116.378 -29.8487 -4899.29 87.829 -99.102 110.144 -4013.25 ENERGY: 388 2646.0364 4256.6268 6212.8019 23.8775 -95790.4761 338.0252 0.0000 0.0000 0.0000 -82313.1083 0.0000 -82313.1083 -82313.1083 0.0000 -4676.3882 -4504.8633 369451.9076 -4676.3882 -4504.8633 LINE MINIMIZER REDUCING GRADIENT FROM 457271 TO 457.271 PRESSURE: 389 -4729.07 -8.90182 -81.6066 -8.90182 -5029 85.8788 -81.6066 85.8788 -4136.58 GPRESSURE: 389 -4575.38 -101.013 -80.8368 -20.7442 -4850.91 74.1072 -76.494 99.0715 -4050.47 ENERGY: 389 2596.1990 4271.0446 6203.8063 23.8144 -95982.4685 404.8357 0.0000 0.0000 0.0000 -82482.7685 0.0000 -82482.7685 -82482.7685 0.0000 -4631.5488 -4492.2513 369451.9076 -4631.5488 -4492.2513 PRESSURE: 390 -4303.1 -67.4659 -29.1766 -67.4659 -4974.74 71.8273 -29.1766 71.8273 -4203.95 GPRESSURE: 390 -4067.89 -281.913 153.407 -104.051 -4784.4 22.9405 -3.68917 69.9776 -4068.19 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 390 2651.6576 4316.6292 6195.6612 23.8577 -96177.8754 668.5696 0.0000 0.0000 0.0000 -82321.5000 0.0000 -82321.5000 -82321.5000 0.0000 -4493.9308 -4306.8284 369451.9076 -4493.9308 -4306.8284 LINE MINIMIZER BRACKET: DX 0.000578803 0.000578803 DU -169.66 161.269 DUDX -457271 -100979 896204 PRESSURE: 391 -4711.15 -9.13007 -77.4836 -9.13007 -5019.37 84.6287 -77.4836 84.6287 -4142.84 GPRESSURE: 391 -4557.21 -106.466 -70.4419 -22.516 -4844.58 71.1626 -71.0194 96.7224 -4054.49 ENERGY: 391 2597.5719 4275.4358 6202.6726 23.8144 -96008.2538 420.7908 0.0000 0.0000 0.0000 -82487.9682 0.0000 -82487.9682 -82487.9682 0.0000 -4624.4510 -4485.4236 369451.9076 -4624.4510 -4485.4236 LINE MINIMIZER BRACKET: DX 7.69841e-05 0.000501819 DU -5.19973 166.468 DUDX -100979 -32918.2 896204 PRESSURE: 392 -4696.32 -9.93309 -74.3889 -9.93309 -5013.58 83.6836 -74.3889 83.6836 -4147.29 GPRESSURE: 392 -4541.39 -111.498 -62.0561 -24.4365 -4840.31 68.9028 -66.901 94.962 -4056.87 ENERGY: 392 2599.4638 4278.5927 6201.9418 23.8154 -96025.0902 432.9024 0.0000 0.0000 0.0000 -82488.3740 0.0000 -82488.3740 -82488.3740 0.0000 -4619.0594 -4479.5227 369451.9076 -4619.0594 -4479.5227 LINE MINIMIZER BRACKET: DX 5.01819e-05 0.000451637 DU -0.405789 166.874 DUDX -32918.2 17019.4 896204 PRESSURE: 393 -4701.66 -9.59517 -75.4721 -9.59517 -5015.53 84.011 -75.4721 84.011 -4145.75 GPRESSURE: 393 -4547.16 -109.641 -65.0611 -23.7069 -4841.81 69.6974 -68.3456 95.5758 -4056.09 ENERGY: 393 2598.7345 4277.4970 6202.1887 23.8150 -96019.3938 428.6266 0.0000 0.0000 0.0000 -82488.5320 0.0000 -82488.5320 -82488.5320 0.0000 -4620.9835 -4481.6848 369451.9076 -4620.9835 -4481.6848 LINE MINIMIZER BRACKET: DX 3.31725e-05 1.70094e-05 DU -0.563712 0.157923 DUDX -32918.2 -473.23 17019.4 PRESSURE: 394 -4701.15 -9.62598 -75.37 -9.62598 -5015.34 83.9761 -75.37 83.9761 -4145.91 GPRESSURE: 394 -4546.61 -109.82 -64.7729 -23.7764 -4841.66 69.6166 -68.2079 95.5124 -4056.17 ENERGY: 394 2598.8034 4277.6054 6202.1640 23.8151 -96019.9654 429.0460 0.0000 0.0000 0.0000 -82488.5316 0.0000 -82488.5316 -82488.5316 0.0000 -4620.7975 -4481.4782 369451.9076 -4620.7975 -4481.4782 LINE MINIMIZER BRACKET: DX 3.31725e-05 1.70094e-06 DU -0.563712 0.000315753 DUDX -32918.2 -473.23 1248.01 LINE MINIMIZER REDUCING GRADIENT FROM 654367 TO 654.367 PRESSURE: 395 -4743.58 9.88968 -90.0165 9.88968 -4970.5 88.7407 -90.0165 88.7407 -4170.08 GPRESSURE: 395 -4614.96 -81.7566 -79.862 -4.30317 -4835.94 75.4011 -82.4779 104.035 -4093.74 ENERGY: 395 2605.1090 4269.5183 6196.8784 23.7345 -96134.6777 428.9486 0.0000 0.0000 0.0000 -82610.4888 0.0000 -82610.4888 -82610.4888 0.0000 -4628.0531 -4514.8801 369451.9076 -4628.0531 -4514.8801 PRESSURE: 396 -4770.8 23.6115 -95.4689 23.6115 -4941.95 90.5483 -95.4689 90.5483 -4204.71 GPRESSURE: 396 -4651.74 -65.7513 -83.4807 8.40362 -4830.47 78.6796 -86.1306 108.689 -4127.59 ENERGY: 396 2636.7687 4270.4676 6191.8678 23.6844 -96250.8136 447.2152 0.0000 0.0000 0.0000 -82680.8099 0.0000 -82680.8099 -82680.8099 0.0000 -4639.1522 -4536.6019 369451.9076 -4639.1522 -4536.6019 PRESSURE: 397 -4832.35 45.6391 -101.308 45.6391 -4936.52 91.1756 -101.308 91.1756 -4314.77 GPRESSURE: 397 -4689.42 -46.6903 -79.9174 26.8305 -4825.17 83.9914 -85.7453 116.127 -4194.3 ENERGY: 397 2775.8838 4300.0605 6182.6682 23.6717 -96486.5870 509.2142 0.0000 0.0000 0.0000 -82695.0885 0.0000 -82695.0885 -82695.0885 0.0000 -4694.5460 -4569.6327 369451.9076 -4694.5460 -4569.6327 PRESSURE: 398 -5086.55 88.6801 -127.011 88.6801 -5140.48 94.4255 -127.011 94.4255 -4710.61 GPRESSURE: 398 -4724.37 -21.251 -74.0196 56.3715 -4845.92 106.706 -85.9814 140.826 -4335.58 ENERGY: 398 3359.0767 4463.0687 6167.4627 23.9854 -96972.5310 682.2982 0.0000 0.0000 0.0000 -82276.6395 0.0000 -82276.6395 -82276.6395 0.0000 -4979.2154 -4635.2929 369451.9076 -4979.2154 -4635.2929 LINE MINIMIZER BRACKET: DX 0.000467061 0.000934122 DU -14.2786 418.449 DUDX -203935 135699 750216 PRESSURE: 399 -4803.55 36.9981 -98.9057 36.9981 -4930.04 91.0416 -98.9057 91.0416 -4262.83 GPRESSURE: 399 -4677.18 -53.3756 -82.1034 19.89 -4825.99 81.6156 -86.31 112.914 -4166.74 ENERGY: 399 2706.9144 4283.5083 6186.2907 23.6630 -96389.7011 481.1347 0.0000 0.0000 0.0000 -82708.1901 0.0000 -82708.1901 -82708.1901 0.0000 -4665.4727 -4556.6360 369451.9076 -4665.4727 -4556.6360 LINE MINIMIZER BRACKET: DX 0.000276468 0.000190592 DU -27.3802 13.1016 DUDX -203935 2064.6 135699 PRESSURE: 400 -4799.87 35.6981 -98.5961 35.6981 -4930.1 91.0438 -98.5961 91.0438 -4256.15 GPRESSURE: 400 -4675.13 -54.4564 -82.3818 18.8075 -4826.27 81.3337 -86.3791 112.506 -4162.83 TIMING: 400 CPU: 4.97977, 0.011196/step Wall: 4.97977, 0.011196/step, 0.011196 hours remaining, 3618.082031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 400 2698.3074 4281.6194 6186.8311 23.6633 -96375.7330 477.3336 0.0000 0.0000 0.0000 -82707.9781 0.0000 -82707.9781 -82707.9781 0.0000 -4662.0406 -4554.7410 369451.9076 -4662.0406 -4554.7410 LINE MINIMIZER BRACKET: DX 2.76468e-05 0.000190592 DU -0.212008 13.1016 DUDX -17731.5 2064.6 135699 PRESSURE: 401 -4803.14 36.8564 -98.8642 36.8564 -4930.04 91.0368 -98.8642 91.0368 -4262.11 GPRESSURE: 401 -4676.96 -53.4924 -82.1253 19.7723 -4826.02 81.5802 -86.3096 112.865 -4166.32 ENERGY: 401 2705.9848 4283.3018 6186.3478 23.6630 -96388.2155 480.7279 0.0000 0.0000 0.0000 -82708.1901 0.0000 -82708.1901 -82708.1901 0.0000 -4665.0962 -4556.4322 369451.9076 -4665.0962 -4556.4322 LINE MINIMIZER BRACKET: DX 2.47146e-05 2.93227e-06 DU -0.212088 7.98059e-05 DUDX -17731.5 -29.2056 2064.6 LINE MINIMIZER REDUCING GRADIENT FROM 850960 TO 850.96 PRESSURE: 402 -4864.67 5.33822 -101.553 5.33822 -4992.6 107.313 -101.553 107.313 -4322.54 GPRESSURE: 402 -4722.46 -79.1881 -82.3618 -9.24873 -4878.08 107.296 -82.7165 136.167 -4199.52 ENERGY: 402 2673.5934 4262.4433 6174.8098 23.3395 -96663.4214 562.8091 0.0000 0.0000 0.0000 -82966.4264 0.0000 -82966.4264 -82966.4264 0.0000 -4726.6049 -4600.0195 369451.9076 -4726.6049 -4600.0195 PRESSURE: 403 -4996.01 -32.3111 -111.183 -32.3111 -5150.44 127.237 -111.183 127.237 -4456.44 GPRESSURE: 403 -4762.03 -114.513 -83.0644 -47.1529 -4951.36 139.863 -79.2145 164.96 -4230.68 ENERGY: 403 2766.5188 4288.6327 6164.3019 23.1515 -96945.2460 662.6495 0.0000 0.0000 0.0000 -83039.9915 0.0000 -83039.9915 -83039.9915 0.0000 -4867.6330 -4648.0199 369451.9076 -4867.6330 -4648.0199 PRESSURE: 404 -5476.86 -121.939 -159.074 -121.939 -5740.11 193.063 -159.074 193.063 -4927.3 GPRESSURE: 404 -4809.71 -215.842 -111.343 -149.916 -5152.97 243.858 -69.9845 251.841 -4238.29 ENERGY: 404 3364.8413 4486.4919 6146.2097 23.1634 -97527.7610 927.4319 0.0000 0.0000 0.0000 -82579.6226 0.0000 -82579.6226 -82579.6226 0.0000 -5381.4224 -4733.6556 369451.9076 -5381.4224 -4733.6556 LINE MINIMIZER BRACKET: DX 0.000411117 0.000822235 DU -73.5652 460.369 DUDX -406292 53473.2 1.1076e+06 PRESSURE: 405 -4977.08 -27.7545 -109.641 -27.7545 -5127.43 124.659 -109.641 124.659 -4437.35 GPRESSURE: 405 -4757.66 -110.027 -82.7615 -42.3822 -4941.82 135.68 -79.5873 161.328 -4227.37 ENERGY: 405 2749.1799 4283.1615 6165.4589 23.1666 -96912.4743 650.3070 0.0000 0.0000 0.0000 -83041.2003 0.0000 -83041.2003 -83041.2003 0.0000 -4847.2862 -4642.2838 369451.9076 -4847.2862 -4642.2838 LINE MINIMIZER BRACKET: DX 0.000363823 4.72947e-05 DU -74.774 1.20882 DUDX -406292 -982.58 53473.2 PRESSURE: 406 -4978.92 -28.2126 -109.798 -28.2126 -5129.66 124.895 -109.798 124.895 -4439.2 GPRESSURE: 406 -4758.09 -110.475 -82.7957 -42.8591 -4942.75 136.074 -79.5587 161.668 -4227.69 ENERGY: 406 2750.8344 4283.6797 6165.3426 23.1650 -96915.7346 651.5307 0.0000 0.0000 0.0000 -83041.1822 0.0000 -83041.1822 -83041.1822 0.0000 -4849.2597 -4642.8420 369451.9076 -4849.2597 -4642.8420 LINE MINIMIZER BRACKET: DX 0.000363823 4.72947e-06 DU -74.774 0.0181178 DUDX -406292 -982.58 4442.53 PRESSURE: 407 -4977.27 -27.7995 -109.66 -27.7995 -5127.66 124.684 -109.66 124.684 -4437.53 GPRESSURE: 407 -4757.7 -110.07 -82.7685 -42.4295 -4941.92 135.721 -79.5878 161.363 -4227.4 ENERGY: 407 2749.3480 4283.2141 6165.4470 23.1664 -96912.8062 650.4318 0.0000 0.0000 0.0000 -83041.1989 0.0000 -83041.1989 -83041.1989 0.0000 -4847.4864 -4642.3403 369451.9076 -4847.4864 -4642.3403 LINE MINIMIZER BRACKET: DX 0.000363823 4.82722e-07 DU -74.774 0.00142501 DUDX -406292 -982.58 -429.01 PRESSURE: 408 -4977.08 -27.7545 -109.641 -27.7545 -5127.43 124.659 -109.641 124.659 -4437.35 GPRESSURE: 408 -4757.66 -110.027 -82.7615 -42.3822 -4941.82 135.68 -79.5873 161.328 -4227.37 ENERGY: 408 2749.1799 4283.1615 6165.4589 23.1666 -96912.4743 650.3070 0.0000 0.0000 0.0000 -83041.2004 0.0000 -83041.2004 -83041.2004 0.0000 -4847.2862 -4642.2838 369451.9076 -4847.2862 -4642.2838 LINE MINIMIZER REDUCING GRADIENT FROM 631653 TO 631.653 PRESSURE: 409 -4972.86 -26.3822 -100.198 -26.3822 -5096.84 116.721 -100.198 116.721 -4426.35 GPRESSURE: 409 -4766.58 -100.442 -84.3151 -41.6503 -4918.91 127.772 -67.1415 145.926 -4217.16 ENERGY: 409 2715.4591 4262.2080 6156.0204 23.1922 -97132.1569 730.0737 0.0000 0.0000 0.0000 -83245.2036 0.0000 -83245.2036 -83245.2036 0.0000 -4832.0201 -4634.2159 369451.9076 -4832.0201 -4634.2159 PRESSURE: 410 -5026.82 -23.6519 -95.0289 -23.6519 -5126.44 112.394 -95.0289 112.394 -4480.06 GPRESSURE: 410 -4776.37 -91.7354 -85.647 -42.1103 -4897.13 122.196 -55.2105 133.252 -4204.15 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 410 2759.3076 4268.1257 6147.3426 23.2883 -97355.9580 820.7506 0.0000 0.0000 0.0000 -83337.1432 0.0000 -83337.1432 -83337.1432 0.0000 -4877.7742 -4625.8843 369451.9076 -4877.7742 -4625.8843 PRESSURE: 411 -5314.5 -16.912 -88.4942 -16.912 -5363.49 117.72 -88.4942 117.72 -4761.42 GPRESSURE: 411 -4805.05 -77.1361 -74.8306 -55.8672 -4856.03 104.791 -3.54947 121.752 -4120.57 ENERGY: 411 3107.9127 4363.9092 6132.4339 23.6709 -97815.9949 1045.8159 0.0000 0.0000 0.0000 -83142.2523 0.0000 -83142.2523 -83142.2523 0.0000 -5146.4680 -4593.8855 369451.9076 -5146.4680 -4593.8855 LINE MINIMIZER BRACKET: DX 0.000470321 0.000940642 DU -91.9396 194.891 DUDX -316108 -71916.7 521142 PRESSURE: 412 -5050.43 -22.9294 -94.1408 -22.9294 -5143.82 111.991 -94.1408 111.991 -4504.03 GPRESSURE: 412 -4779.44 -89.6885 -85.5642 -42.7838 -4891.6 120.951 -51.6092 130.347 -4199.75 ENERGY: 412 2783.8557 4274.0525 6145.2227 23.3239 -97414.2953 845.9989 0.0000 0.0000 0.0000 -83341.8417 0.0000 -83341.8417 -83341.8417 0.0000 -4899.4266 -4623.5934 369451.9076 -4899.4266 -4623.5934 LINE MINIMIZER BRACKET: DX 0.000121187 0.000819456 DU -4.69855 199.589 DUDX -71916.7 -5372.75 521142 PRESSURE: 413 -5068.75 -22.3615 -93.5474 -22.3615 -5157.88 111.972 -93.5474 111.972 -4522.54 GPRESSURE: 413 -4781.74 -88.2651 -85.3014 -43.3251 -4887.93 120.17 -48.88 128.546 -4196.37 ENERGY: 413 2803.6727 4279.1059 6143.8202 23.3503 -97453.9499 863.5527 0.0000 0.0000 0.0000 -83340.4481 0.0000 -83340.4481 -83340.4481 0.0000 -4916.3903 -4622.0117 369451.9076 -4916.3903 -4622.0117 LINE MINIMIZER BRACKET: DX 0.000121187 8.19456e-05 DU -4.69855 1.39362 DUDX -71916.7 -5372.75 40786.9 PRESSURE: 414 -5052.54 -22.8689 -94.0706 -22.8689 -5145.43 111.984 -94.0706 111.984 -4506.17 GPRESSURE: 414 -4779.72 -89.5249 -85.5419 -42.8482 -4891.17 120.862 -51.2961 130.129 -4199.37 ENERGY: 414 2786.0960 4274.6142 6145.0530 23.3269 -97419.0609 848.0850 0.0000 0.0000 0.0000 -83341.8857 0.0000 -83341.8857 -83341.8857 0.0000 -4901.3793 -4623.4214 369451.9076 -4901.3793 -4623.4214 LINE MINIMIZER BRACKET: DX 9.83653e-06 7.2109e-05 DU -0.0440065 1.43763 DUDX -5372.75 115.589 40786.9 LINE MINIMIZER REDUCING GRADIENT FROM 492093 TO 492.093 PRESSURE: 415 -4967.88 -26.3488 -89.4134 -26.3488 -4996.59 107.554 -89.4134 107.554 -4419.04 GPRESSURE: 415 -4768.35 -73.795 -97.803 -39.5523 -4838.53 122.64 -46.7178 130.84 -4187.53 ENERGY: 415 2759.5702 4265.8609 6137.2585 23.2484 -97567.0354 929.3314 0.0000 0.0000 0.0000 -83451.7660 0.0000 -83451.7660 -83451.7660 0.0000 -4794.5054 -4598.1368 369451.9076 -4794.5054 -4598.1368 PRESSURE: 416 -4928.97 -32.6171 -85.2618 -32.6171 -4893.17 104.23 -85.2618 104.23 -4369.71 GPRESSURE: 416 -4763.11 -60.4695 -109.339 -38.2089 -4790.49 126.997 -38.4003 133.959 -4172.12 ENERGY: 416 2787.5418 4278.1226 6130.0453 23.3082 -97717.5664 1019.0792 0.0000 0.0000 0.0000 -83479.4693 0.0000 -83479.4693 -83479.4693 0.0000 -4730.6173 -4575.2390 369451.9076 -4730.6173 -4575.2390 PRESSURE: 417 -4987.21 -52.6571 -77.9694 -52.6571 -4819.21 100.226 -77.9694 100.226 -4388.28 GPRESSURE: 417 -4770.14 -41.6288 -129.754 -41.4111 -4705.42 140.604 -11.8908 146.412 -4137.15 ENERGY: 417 3015.1683 4365.8882 6117.5220 23.7924 -98025.0497 1223.9263 0.0000 0.0000 0.0000 -83278.7524 0.0000 -83278.7524 -83278.7524 0.0000 -4731.5657 -4537.5668 369451.9076 -4731.5657 -4537.5668 LINE MINIMIZER BRACKET: DX 0.00050391 0.00100782 DU -27.7033 200.717 DUDX -136981 28556.7 372321 PRESSURE: 418 -4932.36 -31.3867 -85.973 -31.3867 -4907.7 104.771 -85.973 104.771 -4375.49 GPRESSURE: 418 -4763.54 -62.5942 -107.439 -38.3311 -4798.43 126.14 -40.1299 133.303 -4175.05 ENERGY: 418 2778.8268 4274.5327 6131.2361 23.2888 -97691.6775 1003.1239 0.0000 0.0000 0.0000 -83480.6691 0.0000 -83480.6691 -83480.6691 0.0000 -4738.5158 -4579.0052 369451.9076 -4738.5158 -4579.0052 LINE MINIMIZER BRACKET: DX 0.000417777 8.61334e-05 DU -28.9031 1.19975 DUDX -136981 -56.0511 28556.7 LINE MINIMIZER REDUCING GRADIENT FROM 605011 TO 605.011 PRESSURE: 419 -4862.46 -67.5859 -91.4667 -67.5859 -4802.87 110.289 -91.4667 110.289 -4260.8 GPRESSURE: 419 -4756.42 -68.9148 -106.263 -58.5186 -4786.18 141.821 -17.8902 153.677 -4091.76 ENERGY: 419 2743.8271 4274.2499 6122.7461 22.6087 -97848.5233 1103.8992 0.0000 0.0000 0.0000 -83581.1922 0.0000 -83581.1922 -83581.1922 0.0000 -4642.0417 -4544.7905 369451.9076 -4642.0417 -4544.7905 PRESSURE: 420 -4833.03 -105.719 -106.547 -105.719 -4743.72 118.419 -106.547 118.419 -4158.05 GPRESSURE: 420 -4751.48 -77.9489 -125.04 -78.0308 -4779.81 160.329 23.3229 178.102 -3930.31 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 420 2781.0582 4298.0999 6115.0865 22.0069 -98007.7697 1235.8034 0.0000 0.0000 0.0000 -83555.7147 0.0000 -83555.7147 -83555.7147 0.0000 -4578.2640 -4487.1996 369451.9076 -4578.2640 -4487.1996 LINE MINIMIZER BRACKET: DX 0.000429821 0.000429821 DU -100.523 25.4775 DUDX -605011 -94276.7 220749 PRESSURE: 421 -4849.47 -78.9838 -94.6171 -78.9838 -4779.97 112.583 -94.6171 112.583 -4229.36 GPRESSURE: 421 -4754.59 -71.2915 -108.762 -64.5741 -4783.59 147.221 -7.58513 160.863 -4053.36 ENERGY: 421 2747.5091 4279.0450 6120.3009 22.4155 -97897.1584 1140.2617 0.0000 0.0000 0.0000 -83587.6262 0.0000 -83587.6262 -83587.6262 0.0000 -4619.6027 -4530.5102 369451.9076 -4619.6027 -4530.5102 LINE MINIMIZER BRACKET: DX 0.000131949 0.000297871 DU -6.43393 31.9114 DUDX -94276.7 -2801.3 220749 PRESSURE: 422 -4847.09 -81.5736 -95.461 -81.5736 -4775.35 113.073 -95.461 113.073 -4222.33 GPRESSURE: 422 -4754.24 -71.8613 -109.63 -65.9208 -4783.04 148.417 -4.97325 162.477 -4043.5 ENERGY: 422 2749.2859 4280.4397 6119.7603 22.3729 -97908.1653 1148.9216 0.0000 0.0000 0.0000 -83587.3850 0.0000 -83587.3850 -83587.3850 0.0000 -4614.9254 -4526.9267 369451.9076 -4614.9254 -4526.9267 LINE MINIMIZER BRACKET: DX 0.000131949 2.97871e-05 DU -6.43393 0.241187 DUDX -94276.7 -2801.3 18440.7 PRESSURE: 423 -4849.14 -79.3205 -94.7139 -79.3205 -4779.37 112.642 -94.7139 112.642 -4228.44 GPRESSURE: 423 -4754.52 -71.3682 -108.859 -64.7511 -4783.52 147.371 -7.24809 161.067 -4052.1 ENERGY: 423 2747.7179 4279.2178 6120.2312 22.4100 -97898.5617 1141.3648 0.0000 0.0000 0.0000 -83587.6200 0.0000 -83587.6200 -83587.6200 0.0000 -4618.9828 -4530.0470 369451.9076 -4618.9828 -4530.0470 LINE MINIMIZER BRACKET: DX 0.000131949 3.82824e-06 DU -6.43393 0.00621044 DUDX -94276.7 -2801.3 -83.7195 PRESSURE: 424 -4849.47 -78.9838 -94.6171 -78.9838 -4779.97 112.583 -94.6171 112.583 -4229.36 GPRESSURE: 424 -4754.59 -71.2915 -108.762 -64.5741 -4783.59 147.221 -7.58513 160.863 -4053.36 ENERGY: 424 2747.5091 4279.0450 6120.3009 22.4155 -97897.1583 1140.2617 0.0000 0.0000 0.0000 -83587.6262 0.0000 -83587.6262 -83587.6262 0.0000 -4619.6027 -4530.5102 369451.9076 -4619.6027 -4530.5102 LINE MINIMIZER REDUCING GRADIENT FROM 621355 TO 621.355 PRESSURE: 425 -4814.46 -95.5429 -100.542 -95.5429 -4751.37 114.018 -100.542 114.018 -4169.75 GPRESSURE: 425 -4734.53 -75.7357 -113.108 -74.1134 -4779.06 148.673 16.8147 168.234 -3954.37 ENERGY: 425 2751.6657 4276.9195 6116.1256 21.9640 -97983.3748 1204.0146 0.0000 0.0000 0.0000 -83612.6854 0.0000 -83612.6854 -83612.6854 0.0000 -4578.5296 -4489.3205 369451.9076 -4578.5296 -4489.3205 PRESSURE: 426 -4787.07 -112.718 -111.207 -112.718 -4731.26 115.369 -111.207 115.369 -4101.88 GPRESSURE: 426 -4714.74 -80.8524 -129.216 -83.3495 -4775.55 150.178 49.3654 176.03 -3813.04 ENERGY: 426 2774.3945 4281.4231 6112.1864 21.5488 -98070.2614 1282.8998 0.0000 0.0000 0.0000 -83597.8089 0.0000 -83597.8089 -83597.8089 0.0000 -4540.0678 -4434.4409 369451.9076 -4540.0678 -4434.4409 LINE MINIMIZER BRACKET: DX 0.000204867 0.000204867 DU -25.0592 14.8765 DUDX -621355 -28539.5 177536 PRESSURE: 427 -4810.13 -97.9234 -101.72 -97.9234 -4748.07 114.214 -101.72 114.214 -4160.87 GPRESSURE: 427 -4731.66 -76.4313 -114.568 -75.439 -4778.53 148.87 20.8508 169.322 -3937.37 ENERGY: 427 2753.7501 4277.1549 6115.5563 21.9033 -97995.5911 1214.1230 0.0000 0.0000 0.0000 -83613.1036 0.0000 -83613.1036 -83613.1036 0.0000 -4573.0233 -4482.5199 369451.9076 -4573.0233 -4482.5199 LINE MINIMIZER BRACKET: DX 2.89003e-05 0.000175967 DU -0.418171 15.2947 DUDX -28539.5 -883.939 177536 PRESSURE: 428 -4807.59 -99.3359 -102.483 -99.3359 -4746.11 114.332 -102.483 114.332 -4155.33 GPRESSURE: 428 -4729.93 -76.8164 -115.573 -76.2 -4778.18 148.992 23.3913 169.987 -3926.56 ENERGY: 428 2755.2000 4277.3626 6115.2120 21.8666 -98003.0209 1220.4294 0.0000 0.0000 0.0000 -83612.9502 0.0000 -83612.9502 -83612.9502 0.0000 -4569.6781 -4478.2254 369451.9076 -4569.6781 -4478.2254 LINE MINIMIZER BRACKET: DX 2.89003e-05 1.75967e-05 DU -0.418171 0.153338 DUDX -28539.5 -883.939 16160.6 PRESSURE: 429 -4809.87 -98.0581 -101.792 -98.0581 -4747.87 114.224 -101.792 114.224 -4160.31 GPRESSURE: 429 -4731.48 -76.4626 -114.661 -75.5081 -4778.49 148.879 21.1046 169.385 -3936.3 ENERGY: 429 2753.8889 4277.1734 6115.5218 21.8996 -97996.3296 1214.7484 0.0000 0.0000 0.0000 -83613.0974 0.0000 -83613.0974 -83613.0974 0.0000 -4572.6836 -4482.0911 369451.9076 -4572.6836 -4482.0911 LINE MINIMIZER BRACKET: DX 2.89003e-05 1.75967e-06 DU -0.418171 0.006128 DUDX -28539.5 -883.939 813.245 PRESSURE: 430 -4810.11 -97.9378 -101.726 -97.9378 -4748.05 114.215 -101.726 114.215 -4160.81 GPRESSURE: 430 -4731.64 -76.4351 -114.575 -75.4467 -4778.52 148.87 20.8779 169.327 -3937.27 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 430 2753.7641 4277.1567 6115.5528 21.9029 -97995.6670 1214.1862 0.0000 0.0000 0.0000 -83613.1043 0.0000 -83613.1043 -83613.1043 0.0000 -4572.9902 -4482.4778 369451.9076 -4572.9902 -4482.4778 LINE MINIMIZER BRACKET: DX 1.78115e-07 1.58156e-06 DU -0.000732811 0.00686081 DUDX -883.939 -712.204 813.245 PRESSURE: 431 -4810.09 -97.9497 -101.737 -97.9497 -4748.03 114.216 -101.737 114.216 -4160.76 GPRESSURE: 431 -4731.63 -76.4376 -114.588 -75.4531 -4778.52 148.872 20.8967 169.334 -3937.17 ENERGY: 431 2753.7765 4277.1584 6115.5497 21.9026 -97995.7340 1214.2424 0.0000 0.0000 0.0000 -83613.1044 0.0000 -83613.1044 -83613.1044 0.0000 -4572.9603 -4482.4399 369451.9076 -4572.9603 -4482.4399 LINE MINIMIZER BRACKET: DX 1.58156e-07 1.4234e-06 DU -0.000147799 0.00700861 DUDX -712.204 -559.773 813.245 LINE MINIMIZER REDUCING GRADIENT FROM 903127 TO 903.127 PRESSURE: 432 -4788.54 -105.659 -105.718 -105.659 -4735.56 110.65 -105.718 110.65 -4129.08 GPRESSURE: 432 -4712.29 -77.333 -119.535 -79.8118 -4771.45 141.996 35.1172 169.404 -3872.68 ENERGY: 432 2760.7797 4274.6003 6113.0624 21.6454 -98049.5989 1253.4480 0.0000 0.0000 0.0000 -83626.0631 0.0000 -83626.0631 -83626.0631 0.0000 -4551.0592 -4452.1373 369451.9076 -4551.0592 -4452.1373 PRESSURE: 433 -4769.89 -113.091 -110.788 -113.091 -4725.95 106.161 -110.788 106.161 -4096.69 GPRESSURE: 433 -4692.9 -78.022 -127.16 -84.2031 -4764.26 133.435 50.5819 168.784 -3798.83 ENERGY: 433 2773.3554 4274.8262 6110.6513 21.4002 -98103.6615 1296.7539 0.0000 0.0000 0.0000 -83626.6746 0.0000 -83626.6746 -83626.6746 0.0000 -4530.8457 -4418.6621 369451.9076 -4530.8457 -4418.6621 PRESSURE: 434 -4740.93 -127.758 -124.083 -127.758 -4715.66 93.4275 -124.083 93.4275 -4026.29 GPRESSURE: 434 -4654.09 -78.6173 -150.297 -94.1394 -4749.78 110.281 86.3022 164.317 -3617.79 ENERGY: 434 2815.0487 4283.6150 6106.0425 20.9447 -98212.5286 1397.4172 0.0000 0.0000 0.0000 -83589.4606 0.0000 -83589.4606 -83589.4606 0.0000 -4494.2953 -4340.5550 369451.9076 -4494.2953 -4340.5550 LINE MINIMIZER BRACKET: DX 8.12933e-05 0.000162587 DU -0.61143 37.214 DUDX -84078.9 69620.4 393827 PRESSURE: 435 -4777.92 -109.732 -108.379 -109.732 -4729.9 108.316 -108.379 108.316 -4111.43 GPRESSURE: 435 -4701.61 -77.7072 -123.403 -82.1716 -4767.48 137.52 43.4231 169.171 -3833.37 ENERGY: 435 2766.9937 4274.3805 6111.7304 21.5094 -98079.2145 1276.6795 0.0000 0.0000 0.0000 -83627.9210 0.0000 -83627.9210 -83627.9210 0.0000 -4539.7492 -4434.1566 369451.9076 -4539.7492 -4434.1566 LINE MINIMIZER BRACKET: DX 4.46097e-05 3.66836e-05 DU -1.85788 1.24645 DUDX -84078.9 -278.541 69620.4 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 1.25266e+06 TO 1252.66 PRESSURE: 436 -4744.73 -69.3551 -61.5538 -69.3551 -4752.3 116.673 -61.5538 116.673 -4227.38 GPRESSURE: 436 -4669.49 -62.0743 -89.097 -63.7182 -4732.2 114.062 -46.2204 128.207 -4162.05 ENERGY: 436 2707.3988 4218.9554 6111.1367 21.6024 -98097.7069 1175.0896 0.0000 0.0000 0.0000 -83863.5239 0.0000 -83863.5239 -83863.5239 0.0000 -4574.8037 -4521.2491 369451.9076 -4574.8037 -4521.2491 PRESSURE: 437 -4713.19 -31.9644 -50.0033 -31.9644 -4760.41 121.014 -50.0033 121.014 -4241.65 GPRESSURE: 437 -4646.41 -50.381 -84.8342 -47.2382 -4707.8 104.346 -56.8166 114.083 -4160.76 ENERGY: 437 2814.1944 4216.9826 6110.5780 21.7552 -98116.2318 1166.4169 0.0000 0.0000 0.0000 -83786.3047 0.0000 -83786.3047 -83786.3047 0.0000 -4571.7499 -4504.9897 369451.9076 -4571.7499 -4504.9897 LINE MINIMIZER BRACKET: DX 0.000512 0.000512 DU -235.603 77.2192 DUDX -1.25266e+06 -65422.1 337798 PRESSURE: 438 -4739.3 -63.7889 -57.9575 -63.7889 -4752.63 118.082 -57.9575 118.082 -4227.17 GPRESSURE: 438 -4665.91 -60.1778 -88.5154 -60.8086 -4727.75 112.51 -47.9518 125.811 -4163.81 ENERGY: 438 2714.6533 4214.5613 6111.0499 21.6217 -98100.5158 1172.8873 0.0000 0.0000 0.0000 -83865.7423 0.0000 -83865.7423 -83865.7423 0.0000 -4573.0340 -4519.1587 369451.9076 -4573.0340 -4519.1587 LINE MINIMIZER BRACKET: DX 7.74509e-05 0.000434549 DU -2.21838 79.4376 DUDX -65422.1 7516.75 337798 PRESSURE: 439 -4739.86 -64.367 -58.3015 -64.367 -4752.58 117.953 -58.3015 117.953 -4227.16 GPRESSURE: 439 -4666.28 -60.371 -88.5736 -61.1022 -4728.2 112.679 -47.7837 126.058 -4163.69 ENERGY: 439 2713.7210 4214.9629 6111.0589 21.6196 -98100.2197 1173.0895 0.0000 0.0000 0.0000 -83865.7679 0.0000 -83865.7679 -83865.7679 0.0000 -4573.1992 -4519.3912 369451.9076 -4573.1992 -4519.3912 LINE MINIMIZER BRACKET: DX 6.94007e-05 8.05024e-06 DU -2.24404 0.0256587 DUDX -65422.1 189.771 7516.75 LINE MINIMIZER REDUCING GRADIENT FROM 238928 TO 238.928 PRESSURE: 440 -4735.88 -69.476 -56.5733 -69.476 -4761.61 121.441 -56.5733 121.441 -4213.66 GPRESSURE: 440 -4668.35 -66.0563 -88.1028 -64.9043 -4740.78 115.26 -49.4972 127.392 -4157.98 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 440 2691.8946 4203.0523 6110.4692 21.4910 -98105.8491 1169.7023 0.0000 0.0000 0.0000 -83909.2397 0.0000 -83909.2397 -83909.2397 0.0000 -4570.3847 -4522.3673 369451.9076 -4570.3847 -4522.3673 PRESSURE: 441 -4733.03 -74.7454 -55.5807 -74.7454 -4772.48 124.783 -55.5807 124.783 -4201.91 GPRESSURE: 441 -4670.95 -72.0256 -87.7974 -69.0475 -4754.54 117.83 -51.5096 128.788 -4152.77 ENERGY: 441 2678.0257 4193.5999 6109.8994 21.3716 -98111.4709 1166.5052 0.0000 0.0000 0.0000 -83942.0691 0.0000 -83942.0691 -83942.0691 0.0000 -4569.1430 -4526.0860 369451.9076 -4569.1430 -4526.0860 PRESSURE: 442 -4730.8 -85.7542 -55.9015 -85.7542 -4799.73 131.065 -55.9015 131.065 -4183.77 GPRESSURE: 442 -4677.75 -84.8128 -87.7975 -78.6663 -4785.54 123.05 -56.5687 131.754 -4144.18 ENERGY: 442 2674.0700 4182.0894 6108.8291 21.1605 -98122.7094 1160.6258 0.0000 0.0000 0.0000 -83975.9346 0.0000 -83975.9346 -83975.9346 0.0000 -4571.4338 -4535.8225 369451.9076 -4571.4338 -4535.8225 PRESSURE: 443 -4740.41 -109.321 -64.9423 -109.321 -4877.03 142.872 -64.9423 142.872 -4168.15 GPRESSURE: 443 -4696.96 -113.603 -89.7068 -104.588 -4861.47 134.935 -68.7109 138.721 -4135.3 ENERGY: 443 2760.1016 4189.3616 6107.1024 20.8499 -98145.1550 1150.7108 0.0000 0.0000 0.0000 -83917.0288 0.0000 -83917.0288 -83917.0288 0.0000 -4595.1959 -4564.5789 369451.9076 -4595.1959 -4564.5789 LINE MINIMIZER BRACKET: DX 0.00040833 0.000816659 DU -33.8655 58.9058 DUDX -134769 -31170.4 175359 PRESSURE: 444 -4731.02 -89.1664 -56.5351 -89.1664 -4809.39 132.883 -56.5351 132.883 -4179.63 GPRESSURE: 444 -4680.17 -88.8668 -87.9008 -81.9575 -4795.76 124.69 -58.2727 132.709 -4142.06 ENERGY: 444 2679.0714 4180.5653 6108.5277 21.1041 -98126.0642 1158.9772 0.0000 0.0000 0.0000 -83977.8185 0.0000 -83977.8185 -83977.8185 0.0000 -4573.3438 -4539.3320 369451.9076 -4573.3438 -4539.3320 LINE MINIMIZER BRACKET: DX 0.000123211 0.000693448 DU -1.88389 60.7897 DUDX -31170.4 2.08235 175359 LINE MINIMIZER REDUCING GRADIENT FROM 222240 TO 222.24 PRESSURE: 445 -4712.24 -76.7811 -57.3644 -76.7811 -4786.74 125.728 -57.3644 125.728 -4171.88 GPRESSURE: 445 -4671.94 -78.3738 -86.3991 -70.7307 -4776.48 118.614 -58.5719 125.998 -4143.4 ENERGY: 445 2663.0127 4164.6386 6107.7188 21.0463 -98135.4835 1152.3609 0.0000 0.0000 0.0000 -84026.7063 0.0000 -84026.7063 -84026.7063 0.0000 -4556.9555 -4530.6045 369451.9076 -4556.9555 -4530.6045 PRESSURE: 446 -4695.06 -64.6969 -58.7692 -64.6969 -4768.22 118.986 -58.7692 118.986 -4166.55 GPRESSURE: 446 -4663.84 -68.3794 -85.1127 -60.2414 -4759.49 112.985 -58.7925 119.678 -4145.5 ENERGY: 446 2658.7776 4152.9704 6106.9728 20.9968 -98144.9513 1146.1550 0.0000 0.0000 0.0000 -84059.0786 0.0000 -84059.0786 -84059.0786 0.0000 -4543.2772 -4522.9396 369451.9076 -4543.2772 -4522.9396 PRESSURE: 447 -4665.58 -41.0832 -63.1558 -41.0832 -4743.23 106.966 -63.1558 106.966 -4163.27 GPRESSURE: 447 -4648.29 -49.6414 -82.9534 -40.8846 -4732.08 103.011 -59.0223 108.193 -4151.91 ENERGY: 447 2686.2807 4142.4358 6105.6615 20.9222 -98163.9215 1134.8981 0.0000 0.0000 0.0000 -84073.7232 0.0000 -84073.7232 -84073.7232 0.0000 -4524.0256 -4510.7604 369451.9076 -4524.0256 -4510.7604 PRESSURE: 448 -4625.93 3.9976 -78.9315 3.9976 -4742 89.9309 -78.9315 89.9309 -4188.33 GPRESSURE: 448 -4620.5 -17.5827 -80.3256 -7.95034 -4703.83 88.0806 -59.9624 89.9834 -4174.37 ENERGY: 448 2889.7797 4171.6386 6103.6613 20.8680 -98202.2273 1116.6324 0.0000 0.0000 0.0000 -83899.6472 0.0000 -83899.6472 -83899.6472 0.0000 -4518.7526 -4499.5689 369451.9076 -4518.7526 -4499.5689 LINE MINIMIZER BRACKET: DX 0.000514113 0.00102823 DU -14.6446 174.076 DUDX -93565 36839.6 303072 PRESSURE: 449 -4673.27 -47.6727 -61.6843 -47.6727 -4748.68 110.175 -61.6843 110.175 -4163.14 GPRESSURE: 449 -4652.61 -54.7534 -83.4921 -46.1402 -4738.96 105.688 -58.9529 111.307 -4149.75 ENERGY: 449 2673.6223 4143.6832 6106.0080 20.9400 -98158.5772 1137.9217 0.0000 0.0000 0.0000 -84076.4021 0.0000 -84076.4021 -84076.4021 0.0000 -4528.3629 -4513.7744 369451.9076 -4528.3629 -4513.7744 LINE MINIMIZER BRACKET: DX 0.000369147 0.000144966 DU -17.3235 2.67893 DUDX -93565 -107.884 36839.6 LINE MINIMIZER REDUCING GRADIENT FROM 191642 TO 191.642 PRESSURE: 450 -4660.35 -54.7002 -63.9911 -54.7002 -4762.31 110.213 -63.9911 110.213 -4145.64 GPRESSURE: 450 -4659.22 -62.3891 -83.4098 -55.6165 -4755.41 111.191 -59.0714 116.076 -4151.18 TIMING: 450 CPU: 5.53643, 0.0111333/step Wall: 5.53643, 0.0111333/step, 0.0109787 hours remaining, 3618.082031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 450 2656.8928 4114.9695 6104.2909 20.8126 -98179.0482 1126.7134 0.0000 0.0000 0.0000 -84155.3690 0.0000 -84155.3690 -84155.3690 0.0000 -4522.7670 -4521.9374 369451.9076 -4522.7670 -4521.9374 PRESSURE: 451 -4653.57 -63.3245 -66.3551 -63.3245 -4782.28 110.629 -66.3551 110.629 -4135.23 GPRESSURE: 451 -4667.37 -70.6725 -82.6837 -65.4653 -4772.48 116.568 -60.8305 120.879 -4151.39 ENERGY: 451 2654.6857 4096.8086 6102.5781 20.7050 -98199.7869 1117.1423 0.0000 0.0000 0.0000 -84207.8672 0.0000 -84207.8672 -84207.8672 0.0000 -4523.6937 -4530.4136 369451.9076 -4523.6937 -4530.4136 PRESSURE: 452 -4655.23 -84.9401 -73.3829 -84.9401 -4840.91 112.428 -73.3829 112.428 -4138.31 GPRESSURE: 452 -4686.5 -88.7319 -80.8282 -85.6598 -4807.75 126.787 -66.7554 130.739 -4149.94 ENERGY: 452 2691.5789 4095.5927 6099.5082 20.5490 -98241.6262 1102.5200 0.0000 0.0000 0.0000 -84231.8774 0.0000 -84231.8774 -84231.8774 0.0000 -4544.8159 -4548.0636 369451.9076 -4544.8159 -4548.0636 PRESSURE: 453 -4714.92 -145.546 -115.243 -145.546 -5040.21 109.73 -115.243 109.73 -4241.19 GPRESSURE: 453 -4733.99 -129.33 -81.4696 -128.513 -4884.6 142.682 -80.6534 146.142 -4137.83 ENERGY: 453 2955.2793 4219.7868 6094.7676 20.4786 -98327.4195 1092.6820 0.0000 0.0000 0.0000 -83944.4254 0.0000 -83944.4254 -83944.4254 0.0000 -4665.4398 -4585.4734 369451.9076 -4665.4398 -4585.4734 LINE MINIMIZER BRACKET: DX 0.000961093 0.00192219 DU -24.0101 287.452 DUDX -81225.7 31570.8 273895 PRESSURE: 454 -4652.87 -78.2926 -70.999 -78.2926 -4821.99 111.837 -70.999 111.837 -4134.1 GPRESSURE: 454 -4680.8 -83.4728 -81.3941 -79.877 -4797.78 123.973 -64.9873 127.95 -4150.52 ENERGY: 454 2675.6863 4091.2066 6100.3004 20.5846 -98229.8992 1106.0094 0.0000 0.0000 0.0000 -84236.1120 0.0000 -84236.1120 -84236.1120 0.0000 -4536.3209 -4543.0361 369451.9076 -4536.3209 -4543.0361 LINE MINIMIZER BRACKET: DX 0.000692827 0.000268267 DU -28.2447 4.23462 DUDX -81225.7 -152.045 31570.8 LINE MINIMIZER REDUCING GRADIENT FROM 191043 TO 191.043 PRESSURE: 455 -4667.7 -60.2214 -62.3562 -60.2214 -4796.02 85.8692 -62.3562 85.8692 -4132.71 GPRESSURE: 455 -4695.62 -66.9864 -78.9695 -60.7205 -4788.1 102.452 -63.952 105.171 -4151.13 ENERGY: 455 2662.4877 4074.3778 6096.6860 20.3268 -98276.8361 1093.9313 0.0000 0.0000 0.0000 -84329.0266 0.0000 -84329.0266 -84329.0266 0.0000 -4532.1450 -4544.9501 369451.9076 -4532.1450 -4544.9501 PRESSURE: 456 -4711.64 -46.9478 -65.867 -46.9478 -4809.95 65.7917 -65.867 65.7917 -4161.83 GPRESSURE: 456 -4715.74 -51.9037 -77.8858 -40.3647 -4790.13 84.2337 -64.8348 85.9118 -4152.93 ENERGY: 456 2750.7182 4098.1832 6093.6316 20.2190 -98324.4246 1087.3033 0.0000 0.0000 0.0000 -84274.3693 0.0000 -84274.3693 -84274.3693 0.0000 -4561.1411 -4552.9328 369451.9076 -4561.1411 -4552.9328 LINE MINIMIZER BRACKET: DX 0.000850229 0.000850229 DU -92.9146 54.6573 DUDX -191043 -25063.8 156212 PRESSURE: 457 -4672.1 -58.119 -62.0416 -58.119 -4795.45 82.6329 -62.0416 82.6329 -4135.08 GPRESSURE: 457 -4698.12 -64.8133 -78.7478 -57.9437 -4787.63 99.6807 -63.9928 102.256 -4151.4 ENERGY: 457 2668.5601 4075.1666 6096.2158 20.3026 -98283.4731 1092.6647 0.0000 0.0000 0.0000 -84330.5634 0.0000 -84330.5634 -84330.5634 0.0000 -4534.2079 -4545.7162 369451.9076 -4534.2079 -4545.7162 LINE MINIMIZER BRACKET: DX 0.000119251 0.000730978 DU -1.53684 56.1942 DUDX -25063.8 -592.374 156212 PRESSURE: 458 -4675.15 -56.8518 -61.9323 -56.8518 -4795.51 80.7015 -61.9323 80.7015 -4136.76 GPRESSURE: 458 -4699.78 -63.4712 -78.5864 -56.205 -4787.48 98.0087 -63.9971 100.494 -4151.52 ENERGY: 458 2673.2755 4076.0526 6095.9340 20.2892 -98287.5592 1091.9412 0.0000 0.0000 0.0000 -84330.0668 0.0000 -84330.0668 -84330.0668 0.0000 -4535.8077 -4546.2573 369451.9076 -4535.8077 -4546.2573 LINE MINIMIZER BRACKET: DX 0.000119251 7.30978e-05 DU -1.53684 0.496676 DUDX -25063.8 -592.374 14563.8 PRESSURE: 459 -4672.41 -57.9921 -62.019 -57.9921 -4795.45 82.4378 -62.019 82.4378 -4135.22 GPRESSURE: 459 -4698.29 -64.6803 -78.7246 -57.7712 -4787.61 99.5124 -63.9854 102.079 -4151.4 ENERGY: 459 2668.9975 4075.2413 6096.1873 20.3012 -98283.8826 1092.5905 0.0000 0.0000 0.0000 -84330.5647 0.0000 -84330.5647 -84330.5647 0.0000 -4534.3580 -4545.7694 369451.9076 -4534.3580 -4545.7694 LINE MINIMIZER BRACKET: DX 7.30978e-06 6.5788e-05 DU -0.00124575 0.497922 DUDX -592.374 917.885 14563.8 LINE MINIMIZER REDUCING GRADIENT FROM 148988 TO 148.988 PRESSURE: 460 -4701.64 -66.0353 -73.3597 -66.0353 -4815.1 96.7411 -73.3597 96.7411 -4166.12 GPRESSURE: 460 -4718.75 -75.0801 -88.6645 -65.9365 -4811.54 109.88 -74.7431 110.212 -4178.52 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 460 2654.9843 4065.4941 6094.5668 20.3285 -98303.7372 1088.9739 0.0000 0.0000 0.0000 -84379.3896 0.0000 -84379.3896 -84379.3896 0.0000 -4560.9545 -4569.6004 369451.9076 -4560.9545 -4569.6004 PRESSURE: 461 -4736.95 -75.268 -86.0718 -75.268 -4842.75 110.833 -86.0718 110.833 -4203.04 GPRESSURE: 461 -4740.35 -86.2697 -98.4613 -74.9326 -4838.78 120.405 -85.797 118.588 -4207.07 ENERGY: 461 2662.9477 4064.9641 6093.0670 20.3842 -98323.7612 1086.2941 0.0000 0.0000 0.0000 -84396.1041 0.0000 -84396.1041 -84396.1041 0.0000 -4594.2452 -4595.4006 369451.9076 -4594.2452 -4595.4006 PRESSURE: 462 -4825.97 -97.1981 -115.874 -97.1981 -4922.21 138.569 -115.874 138.569 -4294.49 GPRESSURE: 462 -4786.97 -110.606 -117.69 -95.3928 -4903.22 141.794 -108.824 135.938 -4268.32 ENERGY: 462 2745.3258 4092.7559 6090.4344 20.5823 -98364.2688 1083.7527 0.0000 0.0000 0.0000 -84331.4177 0.0000 -84331.4177 -84331.4177 0.0000 -4680.8885 -4652.8337 369451.9076 -4680.8885 -4652.8337 LINE MINIMIZER BRACKET: DX 0.000434734 0.000869467 DU -16.7145 64.6864 DUDX -75612.9 -1232.74 150447 PRESSURE: 463 -4744.73 -77.2359 -88.7867 -77.2359 -4849.23 113.641 -88.7867 113.641 -4211.14 GPRESSURE: 463 -4744.8 -88.575 -100.406 -76.8128 -4844.61 122.534 -88.0436 120.297 -4212.96 ENERGY: 463 2667.1837 4065.9968 6092.7817 20.3988 -98327.7791 1085.8704 0.0000 0.0000 0.0000 -84395.5477 0.0000 -84395.5477 -84395.5477 0.0000 -4601.6996 -4600.7889 369451.9076 -4601.6996 -4600.7889 LINE MINIMIZER BRACKET: DX 0.000434734 8.69467e-05 DU -16.7145 0.556419 DUDX -75612.9 -1232.74 13765.2 PRESSURE: 464 -4737.71 -75.465 -86.3454 -75.465 -4843.38 111.115 -86.3454 111.115 -4203.83 GPRESSURE: 464 -4740.79 -86.5007 -98.6605 -75.1216 -4839.35 120.617 -86.0261 118.759 -4207.65 ENERGY: 464 2663.3316 4065.0501 6093.0382 20.3856 -98324.1575 1086.2501 0.0000 0.0000 0.0000 -84396.1019 0.0000 -84396.1019 -84396.1019 0.0000 -4594.9731 -4595.9305 369451.9076 -4594.9731 -4595.9305 LINE MINIMIZER BRACKET: DX 0.000434734 8.69467e-06 DU -16.7145 0.0022576 DUDX -75612.9 -1232.74 265.191 PRESSURE: 465 -4737.26 -75.3504 -86.1837 -75.3504 -4843.01 110.948 -86.1837 110.948 -4203.37 GPRESSURE: 465 -4740.53 -86.3661 -98.5428 -75.0114 -4839.02 120.491 -85.8906 118.657 -4207.32 ENERGY: 465 2663.1052 4064.9992 6093.0551 20.3848 -98323.9277 1086.2759 0.0000 0.0000 0.0000 -84396.1076 0.0000 -84396.1076 -84396.1076 0.0000 -4594.5484 -4595.6221 369451.9076 -4594.5484 -4595.6221 LINE MINIMIZER BRACKET: DX 3.59096e-06 5.10371e-06 DU -0.00345035 0.00570795 DUDX -1232.74 -614.095 265.191 PRESSURE: 466 -4737.34 -75.3732 -86.2101 -75.3732 -4843.08 110.981 -86.2101 110.981 -4203.45 GPRESSURE: 466 -4740.58 -86.3927 -98.5612 -75.0335 -4839.08 120.516 -85.9124 118.678 -4207.37 ENERGY: 466 2663.1451 4065.0081 6093.0521 20.3849 -98323.9673 1086.2713 0.0000 0.0000 0.0000 -84396.1058 0.0000 -84396.1058 -84396.1058 0.0000 -4594.6226 -4595.6756 369451.9076 -4594.6226 -4595.6756 LINE MINIMIZER BRACKET: DX 3.59096e-06 9.04525e-07 DU -0.00345035 0.0017608 DUDX -1232.74 -614.095 -458.26 PRESSURE: 467 -4737.26 -75.3504 -86.1837 -75.3504 -4843.01 110.948 -86.1837 110.948 -4203.37 GPRESSURE: 467 -4740.53 -86.3661 -98.5428 -75.0114 -4839.02 120.491 -85.8906 118.657 -4207.32 ENERGY: 467 2663.1052 4064.9992 6093.0551 20.3848 -98323.9276 1086.2759 0.0000 0.0000 0.0000 -84396.1075 0.0000 -84396.1075 -84396.1075 0.0000 -4594.5484 -4595.6221 369451.9076 -4594.5484 -4595.6221 LINE MINIMIZER REDUCING GRADIENT FROM 133149 TO 133.149 PRESSURE: 468 -4744.62 -71.1659 -88.4581 -71.1659 -4854.57 109.493 -88.4581 109.493 -4207.17 GPRESSURE: 468 -4739.9 -80.4648 -96.7707 -69.5809 -4843.02 114.486 -86.6635 110.853 -4207.89 ENERGY: 468 2652.3333 4052.6192 6091.1862 20.3962 -98342.4539 1083.6655 0.0000 0.0000 0.0000 -84442.2534 0.0000 -84442.2534 -84442.2534 0.0000 -4602.1202 -4596.9334 369451.9076 -4602.1202 -4596.9334 PRESSURE: 469 -4756.95 -65.9063 -91.3362 -65.9063 -4869.8 108.258 -91.3362 108.258 -4214.58 GPRESSURE: 469 -4739.7 -74.6436 -94.8984 -64.1969 -4847.14 108.444 -87.5562 103.031 -4208.5 ENERGY: 469 2652.1714 4045.4906 6089.4070 20.4112 -98361.0846 1081.7238 0.0000 0.0000 0.0000 -84471.8805 0.0000 -84471.8805 -84471.8805 0.0000 -4613.7751 -4598.4495 369451.9076 -4613.7751 -4598.4495 PRESSURE: 470 -4797.02 -52.6372 -99.1649 -52.6372 -4911.25 106.392 -99.1649 106.392 -4240.52 GPRESSURE: 470 -4740.99 -63.2269 -90.6676 -53.3711 -4856.2 96.3145 -89.5295 87.4462 -4209.75 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 470 2685.1417 4046.5353 6086.0943 20.4519 -98398.8861 1079.9324 0.0000 0.0000 0.0000 -84480.7306 0.0000 -84480.7306 -84480.7306 0.0000 -4649.5967 -4602.3130 369451.9076 -4649.5967 -4602.3130 PRESSURE: 471 -4933.82 -16.6989 -127.583 -16.6989 -5032.4 103.237 -127.583 103.237 -4337.96 GPRESSURE: 471 -4744.06 -41.712 -80.4502 -28.5586 -4876.46 71.3846 -96.6873 56.9272 -4211.96 ENERGY: 471 2888.9974 4109.1829 6080.3224 20.5755 -98475.8206 1088.1418 0.0000 0.0000 0.0000 -84288.6006 0.0000 -84288.6006 -84288.6006 0.0000 -4768.0596 -4610.8286 369451.9076 -4768.0596 -4610.8286 LINE MINIMIZER BRACKET: DX 0.000815812 0.00163162 DU -8.85012 192.13 DUDX -52282.8 31145.9 207412 PRESSURE: 472 -4779.8 -57.9476 -95.9186 -57.9476 -4894.15 107.001 -95.9186 107.001 -4229.08 GPRESSURE: 472 -4740.29 -67.4256 -92.3336 -57.4186 -4852.67 100.82 -88.7815 93.2103 -4209.23 ENERGY: 472 2667.6417 4043.7912 6087.2865 20.4352 -98384.7581 1080.2567 0.0000 0.0000 0.0000 -84485.3468 0.0000 -84485.3468 -84485.3468 0.0000 -4634.3449 -4600.7309 369451.9076 -4634.3449 -4600.7309 LINE MINIMIZER BRACKET: DX 0.000513279 0.000302533 DU -13.4663 4.61616 DUDX -52282.8 -54.1412 31145.9 LINE MINIMIZER REDUCING GRADIENT FROM 105763 TO 105.763 PRESSURE: 473 -4802.74 -74.9082 -100.309 -74.9082 -4918.38 112.525 -100.309 112.525 -4241.95 GPRESSURE: 473 -4755.79 -75.3474 -99.1985 -63.8553 -4868.64 104.145 -103.12 98.5151 -4208.04 ENERGY: 473 2664.0321 4028.0503 6083.6507 20.4207 -98424.8328 1079.9318 0.0000 0.0000 0.0000 -84548.7471 0.0000 -84548.7471 -84548.7471 0.0000 -4654.3542 -4610.8232 369451.9076 -4654.3542 -4610.8232 PRESSURE: 474 -4839.06 -90.4544 -108.174 -90.4544 -4954.06 117.383 -108.174 117.383 -4268.94 GPRESSURE: 474 -4771.46 -83.5556 -106.367 -69.6408 -4885.29 106.966 -118.527 103.532 -4208.18 ENERGY: 474 2687.8618 4030.4054 6080.4377 20.4145 -98465.4080 1082.2015 0.0000 0.0000 0.0000 -84564.0871 0.0000 -84564.0871 -84564.0871 0.0000 -4687.3537 -4621.6448 369451.9076 -4687.3537 -4621.6448 PRESSURE: 475 -4947.08 -110.113 -140.955 -110.113 -5055.06 124.177 -140.955 124.177 -4361.53 GPRESSURE: 475 -4790.47 -101.482 -120.556 -71.9263 -4921.31 111.609 -158.557 113.517 -4213.12 ENERGY: 475 2826.5860 4086.0776 6075.3384 20.4275 -98547.7669 1100.5981 0.0000 0.0000 0.0000 -84438.7393 0.0000 -84438.7393 -84438.7393 0.0000 -4787.8906 -4641.6325 369451.9076 -4787.8906 -4641.6325 LINE MINIMIZER BRACKET: DX 0.000821977 0.00164395 DU -15.34 125.348 DUDX -48223.4 11540.4 145750 PRESSURE: 476 -4831.1 -87.6749 -106.336 -87.6749 -4946.35 116.492 -106.336 116.492 -4262.7 GPRESSURE: 476 -4768.52 -81.9929 -104.975 -68.6499 -4882.03 106.454 -115.47 102.583 -4208.03 ENERGY: 476 2681.1060 4028.5804 6081.0173 20.4150 -98457.6001 1081.5335 0.0000 0.0000 0.0000 -84564.9479 0.0000 -84564.9479 -84564.9479 0.0000 -4680.0484 -4619.5224 369451.9076 -4680.0484 -4619.5224 LINE MINIMIZER BRACKET: DX 0.000664939 0.000157038 DU -16.2008 0.860792 DUDX -48223.4 -111.476 11540.4 PRESSURE: 477 -4831.87 -87.958 -106.512 -87.958 -4947.09 116.571 -106.512 116.571 -4263.3 GPRESSURE: 477 -4768.81 -82.1498 -105.115 -68.7521 -4882.34 106.495 -115.773 102.667 -4208.03 ENERGY: 477 2681.7337 4028.7340 6080.9586 20.4149 -98458.3756 1081.5948 0.0000 0.0000 0.0000 -84564.9395 0.0000 -84564.9395 -84564.9395 0.0000 -4680.7536 -4619.7298 369451.9076 -4680.7536 -4619.7298 LINE MINIMIZER BRACKET: DX 0.000664939 1.57038e-05 DU -16.2008 0.00847669 DUDX -48223.4 -111.476 1048.08 PRESSURE: 478 -4831.17 -87.7043 -106.351 -87.7043 -4946.42 116.501 -106.351 116.501 -4262.76 GPRESSURE: 478 -4768.54 -82.0096 -104.987 -68.661 -4882.06 106.459 -115.498 102.593 -4208.03 ENERGY: 478 2681.1683 4028.5955 6081.0114 20.4150 -98457.6784 1081.5396 0.0000 0.0000 0.0000 -84564.9487 0.0000 -84564.9487 -84564.9487 0.0000 -4680.1196 -4619.5440 369451.9076 -4680.1196 -4619.5440 LINE MINIMIZER BRACKET: DX 1.57038e-06 1.41334e-05 DU -0.00072774 0.00920443 DUDX -111.476 4.4421 1048.08 LINE MINIMIZER REDUCING GRADIENT FROM 112784 TO 112.784 PRESSURE: 479 -4834.49 -77.9399 -97.7446 -77.9399 -4917.33 102.808 -97.7446 102.808 -4309.63 GPRESSURE: 479 -4772.79 -78.409 -93.0452 -58.7196 -4866.78 96.5516 -105.411 95.65 -4248.41 ENERGY: 479 2673.4090 4022.3545 6077.9023 20.7147 -98505.1663 1085.5733 0.0000 0.0000 0.0000 -84625.2125 0.0000 -84625.2125 -84625.2125 0.0000 -4687.1510 -4629.3282 369451.9076 -4687.1510 -4629.3282 PRESSURE: 480 -4848.84 -67.6875 -90.7503 -67.6875 -4900.84 89.2542 -90.7503 89.2542 -4367.52 GPRESSURE: 480 -4777.81 -75.1702 -81.1057 -48.4649 -4853.44 86.4283 -95.839 88.685 -4290.62 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 480 2692.8180 4029.1146 6075.0747 21.0700 -98553.2312 1092.1580 0.0000 0.0000 0.0000 -84642.9959 0.0000 -84642.9959 -84642.9959 0.0000 -4705.7315 -4640.6237 369451.9076 -4705.7315 -4640.6237 PRESSURE: 481 -4907.76 -44.7905 -81.9358 -44.7905 -4903.4 63.5048 -81.9358 63.5048 -4515.67 GPRESSURE: 481 -4785.91 -70.8213 -56.5215 -26.0912 -4832.45 65.5081 -78.4776 74.798 -4379.48 ENERGY: 481 2815.6027 4079.5592 6070.1025 21.9710 -98650.6796 1115.1172 0.0000 0.0000 0.0000 -84548.3270 0.0000 -84548.3270 -84548.3270 0.0000 -4775.6096 -4665.9480 369451.9076 -4775.6096 -4665.9480 LINE MINIMIZER BRACKET: DX 0.000721572 0.00144314 DU -17.7834 94.6689 DUDX -54147.2 5146.73 126623 PRESSURE: 482 -4846.89 -68.7419 -91.3877 -68.7419 -4901.89 90.5777 -91.3877 90.5777 -4361.2 GPRESSURE: 482 -4777.26 -75.4718 -82.3162 -49.5089 -4854.65 87.4306 -96.7837 89.3601 -4286.29 ENERGY: 482 2689.6375 4027.8668 6075.3459 21.0318 -98548.3651 1091.3732 0.0000 0.0000 0.0000 -84643.1099 0.0000 -84643.1099 -84643.1099 0.0000 -4703.3263 -4639.3987 369451.9076 -4703.3263 -4639.3987 LINE MINIMIZER BRACKET: DX 0.000649415 7.21572e-05 DU -17.8974 0.113942 DUDX -54147.2 -817.897 5146.73 PRESSURE: 483 -4847.2 -68.5644 -91.2731 -68.5644 -4901.7 90.3496 -91.2731 90.3496 -4362.25 GPRESSURE: 483 -4777.34 -75.4218 -82.1054 -49.3338 -4854.44 87.2579 -96.6171 89.2431 -4287.01 ENERGY: 483 2690.1605 4028.0708 6075.2994 21.0383 -98549.1833 1091.5050 0.0000 0.0000 0.0000 -84643.1093 0.0000 -84643.1093 -84643.1093 0.0000 -4703.7167 -4639.5948 369451.9076 -4703.7167 -4639.5948 LINE MINIMIZER BRACKET: DX 0.000649415 1.23107e-05 DU -17.8974 0.000574758 DUDX -54147.2 -817.897 199.11 LINE MINIMIZER REDUCING GRADIENT FROM 192510 TO 192.51 PRESSURE: 484 -4858.79 -80.6626 -112.484 -80.6626 -4915.2 91.8697 -112.484 91.8697 -4337.38 GPRESSURE: 484 -4795.18 -92.7527 -93.3537 -65.4891 -4880.64 97.1517 -107.306 100.272 -4274.37 ENERGY: 484 2677.5926 4023.8880 6070.7710 20.9318 -98615.5413 1099.4904 0.0000 0.0000 0.0000 -84722.8674 0.0000 -84722.8674 -84722.8674 0.0000 -4703.7902 -4650.0631 369451.9076 -4703.7902 -4650.0631 PRESSURE: 485 -4889.78 -95.8782 -135.29 -95.8782 -4948.79 94.0642 -135.29 94.0642 -4332.19 GPRESSURE: 485 -4816.75 -111.325 -104.759 -82.8137 -4910.71 107.466 -117.829 111.594 -4264.31 ENERGY: 485 2717.6898 4035.2825 6066.4530 20.9052 -98682.7832 1110.3486 0.0000 0.0000 0.0000 -84732.1040 0.0000 -84732.1040 -84732.1040 0.0000 -4723.5874 -4663.9239 369451.9076 -4723.5874 -4663.9239 PRESSURE: 486 -5010.18 -135.097 -184.293 -135.097 -5074.71 101.828 -184.293 101.828 -4379.21 GPRESSURE: 486 -4871.31 -151.733 -126.277 -120.647 -4982.04 131.279 -136.677 136.434 -4245.25 ENERGY: 486 2957.2537 4104.1588 6058.4889 21.1040 -98820.2572 1142.4827 0.0000 0.0000 0.0000 -84536.7691 0.0000 -84536.7691 -84536.7691 0.0000 -4821.3653 -4699.5317 369451.9076 -4821.3653 -4699.5317 LINE MINIMIZER BRACKET: DX 0.000596454 0.00119291 DU -9.23651 195.335 DUDX -74818.1 43625.5 284889 PRESSURE: 487 -4876.02 -89.8796 -126.688 -89.8796 -4934.03 93.1593 -126.688 93.1593 -4331.77 GPRESSURE: 487 -4808.29 -104.303 -100.533 -76.2559 -4899.12 103.591 -113.961 107.365 -4267.73 ENERGY: 487 2696.7345 4029.2774 6068.0218 20.9056 -98657.8174 1105.9923 0.0000 0.0000 0.0000 -84736.8858 0.0000 -84736.8858 -84736.8858 0.0000 -4713.9439 -4658.3826 369451.9076 -4713.9439 -4658.3826 LINE MINIMIZER BRACKET: DX 0.000376355 0.000220099 DU -14.0184 4.78186 DUDX -74818.1 -186.581 43625.5 LINE MINIMIZER REDUCING GRADIENT FROM 168619 TO 168.619 PRESSURE: 488 -4854.03 -78.6881 -112.932 -78.6881 -4907.09 80.6565 -112.932 80.6565 -4326.78 GPRESSURE: 488 -4808.41 -93.0555 -84.9066 -66.3514 -4881.96 94.2792 -93.4025 95.1753 -4265.7 ENERGY: 488 2688.9139 4016.5720 6063.4077 20.9329 -98724.3826 1114.3159 0.0000 0.0000 0.0000 -84820.2401 0.0000 -84820.2401 -84820.2401 0.0000 -4695.9664 -4652.0239 369451.9076 -4695.9664 -4652.0239 PRESSURE: 489 -4848.23 -66.7752 -101.367 -66.7752 -4898.85 70.4889 -101.367 70.4889 -4338.04 GPRESSURE: 489 -4810.63 -82.18 -69.8669 -55.9981 -4867.35 85.4075 -73.82 83.9668 -4264.82 ENERGY: 489 2710.8129 4018.7747 6059.1166 21.0003 -98792.1278 1125.5393 0.0000 0.0000 0.0000 -84856.8840 0.0000 -84856.8840 -84856.8840 0.0000 -4695.0418 -4647.5991 369451.9076 -4695.0418 -4647.5991 PRESSURE: 490 -4885.44 -42.823 -83.3696 -42.823 -4937.61 56.3845 -83.3696 56.3845 -4408.99 GPRESSURE: 490 -4821.95 -62.0582 -41.5759 -34.7007 -4845.21 69.3246 -36.8214 64.0784 -4264.68 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 490 2841.7323 4070.9125 6051.5378 21.2557 -98930.8254 1156.4971 0.0000 0.0000 0.0000 -84788.8900 0.0000 -84788.8900 -84788.8900 0.0000 -4744.0135 -4643.9452 369451.9076 -4744.0135 -4643.9452 LINE MINIMIZER BRACKET: DX 0.000634144 0.00126829 DU -36.6438 67.994 DUDX -94815.3 -20847.6 128456 PRESSURE: 491 -4849.53 -63.4228 -98.4789 -63.4228 -4899.86 67.9997 -98.4789 67.9997 -4344.07 GPRESSURE: 491 -4811.67 -79.253 -65.7734 -53.086 -4863.68 82.971 -68.4927 80.9509 -4264.68 ENERGY: 491 2722.1751 4022.1853 6057.9757 21.0263 -98811.2863 1129.1905 0.0000 0.0000 0.0000 -84858.7334 0.0000 -84858.7334 -84858.7334 0.0000 -4697.8188 -4646.6772 369451.9076 -4697.8188 -4646.6772 LINE MINIMIZER BRACKET: DX 0.000177554 0.00109073 DU -1.84943 69.8434 DUDX -20847.6 -79.3597 128456 LINE MINIMIZER REDUCING GRADIENT FROM 205534 TO 205.534 PRESSURE: 492 -4863.86 -88.1027 -102.391 -88.1027 -4919.18 85.1484 -102.391 85.1484 -4370.03 GPRESSURE: 492 -4842.42 -97.6185 -83.3729 -72.1993 -4893.94 96.8849 -82.9347 94.835 -4296.62 ENERGY: 492 2698.9895 4028.3238 6053.4070 21.2932 -98887.4574 1143.7617 0.0000 0.0000 0.0000 -84941.6822 0.0000 -84941.6822 -84941.6822 0.0000 -4717.6881 -4677.6617 369451.9076 -4717.6881 -4677.6617 PRESSURE: 493 -4899.87 -116.263 -108.8 -116.263 -4958.62 100.64 -108.8 100.64 -4414.96 GPRESSURE: 493 -4876.69 -119.376 -102.473 -94.5057 -4928.37 109.66 -98.8706 108.296 -4330.35 ENERGY: 493 2717.1351 4049.9065 6049.1958 21.6059 -98965.0503 1161.4348 0.0000 0.0000 0.0000 -84965.7723 0.0000 -84965.7723 -84965.7723 0.0000 -4757.8180 -4711.8040 369451.9076 -4757.8180 -4711.8040 PRESSURE: 494 -5036.56 -182.917 -128.462 -182.917 -5099.83 126.838 -128.462 126.838 -4561.31 GPRESSURE: 494 -4956.08 -172.47 -146.066 -147.946 -5009.55 132.371 -136.667 133.608 -4403.3 ENERGY: 494 2878.9982 4140.6568 6041.4375 22.3789 -99124.2930 1205.4903 0.0000 0.0000 0.0000 -84835.3313 0.0000 -84835.3313 -84835.3313 0.0000 -4899.2319 -4789.6441 369451.9076 -4899.2319 -4789.6441 LINE MINIMIZER BRACKET: DX 0.000546781 0.00109356 DU -24.0901 130.441 DUDX -97907.9 10062.4 229537 PRESSURE: 495 -4895.32 -113.297 -108.038 -113.297 -4953.71 99.1515 -108.038 99.1515 -4409.62 GPRESSURE: 495 -4873.13 -117.056 -100.477 -92.1422 -4924.7 108.419 -97.1873 106.958 -4326.89 ENERGY: 495 2713.4543 4047.0402 6049.6038 21.5725 -98957.2250 1159.5362 0.0000 0.0000 0.0000 -84966.0179 0.0000 -84966.0179 -84966.0179 0.0000 -4752.8842 -4708.2407 369451.9076 -4752.8842 -4708.2407 LINE MINIMIZER BRACKET: DX 0.000492103 5.46781e-05 DU -24.3357 0.245632 DUDX -97907.9 -769.988 10062.4 PRESSURE: 496 -4895.76 -113.598 -108.114 -113.598 -4954.19 99.3027 -108.114 99.3027 -4410.15 GPRESSURE: 496 -4873.48 -117.293 -100.677 -92.3834 -4925.06 108.546 -97.3558 107.094 -4327.24 ENERGY: 496 2713.8036 4047.3197 6049.5629 21.5758 -98958.0047 1159.7248 0.0000 0.0000 0.0000 -84966.0178 0.0000 -84966.0178 -84966.0178 0.0000 -4753.3660 -4708.5932 369451.9076 -4753.3660 -4708.5932 LINE MINIMIZER BRACKET: DX 0.000492103 5.46781e-06 DU -24.3357 9.98325e-05 DUDX -97907.9 -769.988 312.952 LINE MINIMIZER REDUCING GRADIENT FROM 201793 TO 201.793 PRESSURE: 497 -4914.75 -107.203 -82.7765 -107.203 -4915.84 87.9529 -82.7765 87.9529 -4377.81 GPRESSURE: 497 -4889.69 -108.543 -86.8912 -84.4709 -4906.92 93.7233 -82.5713 92.7981 -4320.8 ENERGY: 497 2694.7800 4053.6793 6044.8044 21.0818 -99037.4521 1177.2859 0.0000 0.0000 0.0000 -85045.8207 0.0000 -85045.8207 -85045.8207 0.0000 -4736.1362 -4705.8042 369451.9076 -4736.1362 -4705.8042 PRESSURE: 498 -4956.82 -100.901 -60.5663 -100.901 -4896.39 76.5694 -60.5663 76.5694 -4363.85 GPRESSURE: 498 -4908.7 -100.982 -73.1729 -77.7875 -4891.93 78.9133 -68.1793 78.6765 -4316.5 ENERGY: 498 2718.0874 4074.4282 6040.3002 20.6466 -99118.3975 1197.3925 0.0000 0.0000 0.0000 -85067.5427 0.0000 -85067.5427 -85067.5427 0.0000 -4739.0197 -4705.7103 369451.9076 -4739.0197 -4705.7103 PRESSURE: 499 -5109.43 -89.4724 -24.4506 -89.4724 -4915.24 54.4161 -24.4506 54.4161 -4390.32 GPRESSURE: 499 -4956.04 -90.0051 -46.7382 -68.367 -4870.98 49.8545 -40.7989 51.4201 -4313.48 ENERGY: 499 2889.8270 4157.9386 6032.1228 19.9318 -99285.0129 1245.5700 0.0000 0.0000 0.0000 -84939.6228 0.0000 -84939.6228 -84939.6228 0.0000 -4804.9939 -4713.5000 369451.9076 -4804.9939 -4713.5000 LINE MINIMIZER BRACKET: DX 0.000540329 0.00108066 DU -21.7219 127.92 DUDX -93681 13172.4 223135 PRESSURE: 500 -4950.4 -101.668 -63.1051 -101.668 -4897.74 77.9647 -63.1051 77.9647 -4364.58 GPRESSURE: 500 -4906.21 -101.847 -74.812 -78.5439 -4893.6 80.7318 -69.8936 80.4022 -4316.91 TIMING: 500 CPU: 6.10617, 0.0113947/step Wall: 6.10617, 0.0113947/step, 0.0110782 hours remaining, 3696.484375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 500 2712.9429 4071.0920 6040.8416 20.6973 -99108.3221 1194.7731 0.0000 0.0000 0.0000 -85067.9752 0.0000 -85067.9752 -85067.9752 0.0000 -4737.5717 -4705.5730 369451.9076 -4737.5717 -4705.5730 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 500 LINE MINIMIZER BRACKET: DX 0.000473654 6.66756e-05 DU -22.1544 0.432517 DUDX -93681 51.6904 13172.4 LINE MINIMIZER REDUCING GRADIENT FROM 179890 TO 179.89 WRITING COORDINATES TO DCD FILE AT STEP 500 WRITING COORDINATES TO RESTART FILE AT STEP 500 FINISHED WRITING RESTART COORDINATES The last position output (seq=500) takes 0.082 seconds, 3696.484 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 500 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=500) takes 0.003 seconds, 3696.484 MB of memory in use PRESSURE: 501 -4958.99 -107.7 -71.7187 -107.7 -4916.61 85.7224 -71.7187 85.7224 -4380.71 GPRESSURE: 501 -4915.3 -111.694 -76.9843 -84.8329 -4914.95 91.3862 -75.751 87.9566 -4348.86 ENERGY: 501 2696.3490 4068.0260 6036.0646 20.7640 -99181.2022 1213.6741 0.0000 0.0000 0.0000 -85146.3244 0.0000 -85146.3244 -85146.3244 0.0000 -4752.1010 -4726.3679 369451.9076 -4752.1010 -4726.3679 PRESSURE: 502 -4984.47 -117.449 -83.506 -117.449 -4953.19 91.9689 -83.506 91.9689 -4415.24 GPRESSURE: 502 -4926.92 -123.24 -79.7289 -92.2659 -4937.44 101.672 -81.5072 95.0935 -4382.23 ENERGY: 502 2709.5484 4076.2821 6031.4996 20.8542 -99255.5972 1234.6348 0.0000 0.0000 0.0000 -85182.7781 0.0000 -85182.7781 -85182.7781 0.0000 -4784.2984 -4748.8633 369451.9076 -4784.2984 -4748.8633 PRESSURE: 503 -5084.51 -148.569 -113.137 -148.569 -5078.19 98.9512 -113.137 98.9512 -4539.22 GPRESSURE: 503 -4955.77 -151.91 -87.6056 -110.531 -4984.96 121.676 -93.5333 108.6 -4453.05 ENERGY: 503 2823.1252 4129.5195 6023.2383 21.1118 -99408.5584 1283.4066 0.0000 0.0000 0.0000 -85128.1571 0.0000 -85128.1571 -85128.1571 0.0000 -4900.6400 -4797.9257 369451.9076 -4900.6400 -4797.9257 LINE MINIMIZER BRACKET: DX 0.000550922 0.00110184 DU -36.4537 54.621 DUDX -104125 -27612 127281 PRESSURE: 504 -4997.46 -121.792 -88.3595 -121.792 -4970.57 93.8462 -88.3595 93.8462 -4432.13 GPRESSURE: 504 -4931.47 -127.717 -80.9119 -95.1322 -4945.78 105.351 -83.6022 97.6332 -4394.56 ENERGY: 504 2721.3920 4082.1338 6029.9305 20.8925 -99282.5524 1242.6605 0.0000 0.0000 0.0000 -85185.5431 0.0000 -85185.5431 -85185.5431 0.0000 -4800.0506 -4757.2704 369451.9076 -4800.0506 -4757.2704 LINE MINIMIZER BRACKET: DX 0.000197087 0.000904757 DU -2.76503 57.386 DUDX -27612 -83.746 127281 LINE MINIMIZER REDUCING GRADIENT FROM 191053 TO 191.053 PRESSURE: 505 -4999.12 -110.635 -69.8213 -110.635 -4972.28 88.9763 -69.8213 88.9763 -4405.5 GPRESSURE: 505 -4941.92 -118.171 -66.2829 -82.1396 -4939.72 100.723 -72.5127 91.4879 -4378.98 ENERGY: 505 2709.4822 4076.3084 6025.2118 20.3334 -99359.7266 1263.3719 0.0000 0.0000 0.0000 -85265.0189 0.0000 -85265.0189 -85265.0189 0.0000 -4792.2999 -4753.5392 369451.9076 -4792.2999 -4753.5392 PRESSURE: 506 -5019.72 -99.5327 -52.5375 -99.5327 -4989.01 84.089 -52.5375 84.089 -4396.76 GPRESSURE: 506 -4955.58 -109.165 -52.3265 -68.9352 -4934.44 96.567 -61.989 85.5783 -4365.1 ENERGY: 506 2721.8739 4082.3653 6020.8636 19.8265 -99438.6163 1286.4221 0.0000 0.0000 0.0000 -85307.2650 0.0000 -85307.2650 -85307.2650 0.0000 -4801.8313 -4751.7055 369451.9076 -4801.8313 -4751.7055 PRESSURE: 507 -5118.71 -77.4319 -22.7133 -77.4319 -5067.59 73.2596 -22.7133 73.2596 -4430.59 GPRESSURE: 507 -4991.75 -93.8208 -27.6734 -43.0132 -4924.89 89.0121 -44.3385 74.1506 -4342.84 ENERGY: 507 2823.3678 4129.1767 6013.2774 18.9575 -99601.0905 1339.8559 0.0000 0.0000 0.0000 -85276.4552 0.0000 -85276.4552 -85276.4552 0.0000 -4872.2991 -4753.1593 369451.9076 -4872.2991 -4753.1593 LINE MINIMIZER BRACKET: DX 0.000513612 0.00102722 DU -42.2461 30.8098 DUDX -118642 -45419.9 107254 PRESSURE: 508 -5041.38 -92.9686 -42.82 -92.9686 -5006.29 80.8853 -42.82 80.8853 -4399.79 GPRESSURE: 508 -4965.29 -104.203 -44.3802 -61.0924 -4931.46 94.0841 -56.1178 81.9768 -4357.53 ENERGY: 508 2741.3787 4091.6699 6018.4261 19.5451 -99486.8660 1301.4538 0.0000 0.0000 0.0000 -85314.3923 0.0000 -85314.3923 -85314.3923 0.0000 -4815.8218 -4751.4264 369451.9076 -4815.8218 -4751.4264 LINE MINIMIZER BRACKET: DX 0.000309338 0.000717885 DU -7.12732 37.9371 DUDX -45419.9 -513.577 107254 PRESSURE: 509 -5047.39 -91.4405 -40.6784 -91.4405 -5011.09 80.1491 -40.6784 80.1491 -4401.45 GPRESSURE: 509 -4967.68 -103.095 -42.6265 -59.2764 -4930.79 93.5487 -54.8507 81.1705 -4355.94 ENERGY: 509 2747.2349 4094.4276 6017.8798 19.4823 -99498.1611 1305.0691 0.0000 0.0000 0.0000 -85314.0674 0.0000 -85314.0674 -85314.0674 0.0000 -4819.9747 -4751.4706 369451.9076 -4819.9747 -4751.4706 LINE MINIMIZER BRACKET: DX 0.000309338 7.17885e-05 DU -7.12732 0.3249 DUDX -45419.9 -513.577 10022 PRESSURE: 510 -5041.97 -92.8122 -42.6102 -92.8122 -5006.75 80.8076 -42.6102 80.8076 -4399.93 GPRESSURE: 510 -4965.53 -104.088 -44.2102 -60.9071 -4931.39 94.026 -55.9962 81.8917 -4357.35 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 510 2741.9415 4091.9356 6018.3712 19.5388 -99487.9893 1301.8132 0.0000 0.0000 0.0000 -85314.3890 0.0000 -85314.3890 -85314.3890 0.0000 -4816.2170 -4751.4245 369451.9076 -4816.2170 -4751.4245 LINE MINIMIZER BRACKET: DX 0.000309338 7.17885e-06 DU -7.12732 0.00329741 DUDX -45419.9 -513.577 538.076 PRESSURE: 511 -5041.54 -92.93 -42.7646 -92.93 -5006.41 80.8633 -42.7646 80.8633 -4399.82 GPRESSURE: 511 -4965.35 -104.176 -44.3353 -61.0462 -4931.44 94.067 -56.0861 81.9527 -4357.47 ENERGY: 511 2741.5268 4091.7398 6018.4116 19.5434 -99487.1603 1301.5486 0.0000 0.0000 0.0000 -85314.3900 0.0000 -85314.3900 -85314.3900 0.0000 -4815.9235 -4751.4235 369451.9076 -4815.9235 -4751.4235 LINE MINIMIZER BRACKET: DX 0.000309338 1.8948e-06 DU -7.12732 0.00225781 DUDX -45419.9 -513.577 -236.053 PRESSURE: 512 -5041.38 -92.9686 -42.82 -92.9686 -5006.29 80.8853 -42.82 80.8853 -4399.79 GPRESSURE: 512 -4965.29 -104.203 -44.3802 -61.0924 -4931.46 94.0841 -56.1179 81.9768 -4357.53 ENERGY: 512 2741.3787 4091.6699 6018.4261 19.5451 -99486.8660 1301.4538 0.0000 0.0000 0.0000 -85314.3923 0.0000 -85314.3923 -85314.3923 0.0000 -4815.8218 -4751.4264 369451.9076 -4815.8218 -4751.4264 LINE MINIMIZER REDUCING GRADIENT FROM 232052 TO 232.052 PRESSURE: 513 -5054.68 -94.5088 -40.1574 -94.5088 -5021.73 97.6727 -40.1574 97.6727 -4427.84 GPRESSURE: 513 -4972.06 -116.786 -56.2331 -69.4184 -4945.62 107.271 -66.3986 93.1382 -4378.14 ENERGY: 513 2729.0125 4083.6413 6013.8644 19.6617 -99571.5107 1327.6581 0.0000 0.0000 0.0000 -85397.6727 0.0000 -85397.6727 -85397.6727 0.0000 -4834.7523 -4765.2745 369451.9076 -4834.7523 -4765.2745 PRESSURE: 514 -5089.12 -96.1418 -38.9174 -96.1418 -5056.72 113.203 -38.9174 113.203 -4475.05 GPRESSURE: 514 -4981.8 -130.502 -69.0974 -78.9127 -4961.4 120.467 -77.563 104.048 -4400.12 ENERGY: 514 2751.2378 4085.8831 6009.5888 19.8145 -99657.9698 1356.4341 0.0000 0.0000 0.0000 -85435.0113 0.0000 -85435.0113 -85435.0113 0.0000 -4873.6313 -4781.1063 369451.9076 -4873.6313 -4781.1063 PRESSURE: 515 -5221.35 -98.485 -41.2801 -98.485 -5186.73 140.721 -41.2801 140.721 -4626.71 GPRESSURE: 515 -5009.94 -160.859 -97.9253 -100.733 -4997.47 146.406 -102.765 124.574 -4449.34 ENERGY: 515 2901.0086 4122.2769 6001.9239 20.2400 -99836.9132 1422.2000 0.0000 0.0000 0.0000 -85369.2638 0.0000 -85369.2638 -85369.2638 0.0000 -5011.5954 -4818.9156 369451.9076 -5011.5954 -4818.9156 LINE MINIMIZER BRACKET: DX 0.000456501 0.000913003 DU -37.3386 65.7475 DUDX -132558 -31289.9 176505 PRESSURE: 516 -5103.7 -96.569 -38.8409 -96.569 -5071.21 117.627 -38.8409 117.627 -4493.24 GPRESSURE: 516 -4985.29 -134.821 -73.1981 -81.9508 -4966.47 124.415 -81.1289 107.249 -4407.21 ENERGY: 516 2764.8599 4088.6283 6008.3512 19.8683 -99684.5581 1365.6735 0.0000 0.0000 0.0000 -85437.1769 0.0000 -85437.1769 -85437.1769 0.0000 -4889.3814 -4786.3228 369451.9076 -4889.3814 -4786.3228 LINE MINIMIZER BRACKET: DX 0.000138273 0.00077473 DU -2.16556 67.9131 DUDX -31289.9 -268.949 176505 PRESSURE: 517 -5112.74 -96.8038 -38.8414 -96.8038 -5080.21 120.083 -38.8414 120.083 -4504.21 GPRESSURE: 517 -4987.4 -137.29 -75.5129 -83.6986 -4969.44 126.643 -83.1403 109.046 -4411.27 ENERGY: 517 2773.8992 4090.5922 6007.6697 19.9000 -99699.5746 1370.9593 0.0000 0.0000 0.0000 -85436.5543 0.0000 -85436.5543 -85436.5543 0.0000 -4899.0519 -4789.3706 369451.9076 -4899.0519 -4789.3706 LINE MINIMIZER BRACKET: DX 0.000138273 7.7473e-05 DU -2.16556 0.622626 DUDX -31289.9 -268.949 17182.5 PRESSURE: 518 -5104.56 -96.6066 -38.8417 -96.6066 -5072.07 117.872 -38.8417 117.872 -4494.32 GPRESSURE: 518 -4985.48 -135.08 -73.4301 -82.1371 -4966.75 124.637 -81.3318 107.428 -4407.63 ENERGY: 518 2765.7183 4088.8108 6008.2827 19.8714 -99686.0541 1366.1985 0.0000 0.0000 0.0000 -85437.1723 0.0000 -85437.1723 -85437.1723 0.0000 -4890.3193 -4786.6213 369451.9076 -4890.3193 -4786.6213 LINE MINIMIZER BRACKET: DX 0.000138273 7.7473e-06 DU -2.16556 0.00454685 DUDX -31289.9 -268.949 1473.86 PRESSURE: 519 -5103.84 -96.5796 -38.8408 -96.5796 -5071.35 117.661 -38.8408 117.661 -4493.42 GPRESSURE: 519 -4985.33 -134.867 -73.234 -81.9847 -4966.52 124.445 -81.1603 107.273 -4407.29 ENERGY: 519 2764.9941 4088.6567 6008.3405 19.8687 -99684.8003 1365.7559 0.0000 0.0000 0.0000 -85437.1842 0.0000 -85437.1842 -85437.1842 0.0000 -4889.5359 -4786.3773 369451.9076 -4889.5359 -4786.3773 LINE MINIMIZER BRACKET: DX 1.2173e-06 6.53e-06 DU -0.00734125 0.0118881 DUDX -268.949 4.82016 1473.86 LINE MINIMIZER REDUCING GRADIENT FROM 224922 TO 224.922 PRESSURE: 520 -5096.43 -81.2684 -25.0329 -81.2684 -5041.88 115.019 -25.0329 115.019 -4474.64 GPRESSURE: 520 -4985.91 -129.318 -64.9063 -75.5442 -4949.78 120.472 -68.3072 102.577 -4399.72 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 520 2755.2348 4076.5970 6003.4068 19.5317 -99767.8493 1394.0017 0.0000 0.0000 0.0000 -85519.0773 0.0000 -85519.0773 -85519.0773 0.0000 -4870.9831 -4778.4695 369451.9076 -4870.9831 -4778.4695 PRESSURE: 521 -5110.02 -67.0557 -13.5573 -67.0557 -5031.23 113.071 -13.5573 113.071 -4473.89 GPRESSURE: 521 -4990 -124.239 -58.2006 -69.7436 -4933.87 116.42 -57.1222 97.8835 -4393.28 ENERGY: 521 2775.7092 4074.9504 5998.6930 19.2473 -99852.7169 1424.6851 0.0000 0.0000 0.0000 -85559.4318 0.0000 -85559.4318 -85559.4318 0.0000 -4871.7138 -4772.3837 369451.9076 -4871.7138 -4772.3837 PRESSURE: 522 -5198.81 -40.6064 1.81872 -40.6064 -5066.54 112.131 1.81872 112.131 -4527.06 GPRESSURE: 522 -5006.74 -114.873 -49.6165 -59.4349 -4904.84 108.695 -39.8788 89.0974 -4384.08 ENERGY: 522 2908.6996 4101.9561 5989.9541 18.8293 -100028.0243 1493.9365 0.0000 0.0000 0.0000 -85514.6487 0.0000 -85514.6487 -85514.6487 0.0000 -4930.8046 -4765.2192 369451.9076 -4930.8046 -4765.2192 LINE MINIMIZER BRACKET: DX 0.000456259 0.000912517 DU -40.3546 44.7831 DUDX -133972 -42748.5 142076 PRESSURE: 523 -5123.31 -60.637 -8.99557 -60.637 -5032.86 112.471 -8.99557 112.471 -4479.86 GPRESSURE: 523 -4992.85 -121.914 -55.5763 -67.1273 -4926.92 114.56 -52.4418 95.7452 -4390.82 ENERGY: 523 2795.6333 4077.6706 5996.5740 19.1323 -99892.9092 1439.8386 0.0000 0.0000 0.0000 -85564.0603 0.0000 -85564.0603 -85564.0603 0.0000 -4878.6747 -4770.1967 369451.9076 -4878.6747 -4770.1967 LINE MINIMIZER BRACKET: DX 0.000212408 0.000700109 DU -4.62847 49.4116 DUDX -42748.5 -77.6871 142076 LINE MINIMIZER REDUCING GRADIENT FROM 222513 TO 222.513 PRESSURE: 524 -5078.99 -67.0067 -26.2589 -67.0067 -5024.03 121.226 -26.2589 121.226 -4437.29 GPRESSURE: 524 -4972.05 -128.756 -59.4861 -75.1231 -4924.11 121.536 -57.0952 103.978 -4368.88 ENERGY: 524 2774.8418 4070.9895 5991.7337 18.9929 -99973.0361 1469.9123 0.0000 0.0000 0.0000 -85646.5659 0.0000 -85646.5659 -85646.5659 0.0000 -4846.7714 -4755.0165 369451.9076 -4846.7714 -4755.0165 PRESSURE: 525 -5053.22 -75.6753 -43.11 -75.6753 -5033.52 129.335 -43.11 129.335 -4411.92 GPRESSURE: 525 -4952.6 -136.642 -63.9717 -84.3468 -4922.73 127.878 -62.4698 111.725 -4347.74 ENERGY: 525 2778.6976 4072.2327 5987.1250 18.8835 -100054.8661 1502.3600 0.0000 0.0000 0.0000 -85695.5673 0.0000 -85695.5673 -85695.5673 0.0000 -4832.8867 -4741.0225 369451.9076 -4832.8867 -4741.0225 PRESSURE: 526 -5057.4 -99.0695 -76.4707 -99.0695 -5106.12 143.48 -76.4707 143.48 -4411.05 GPRESSURE: 526 -4917.56 -155.451 -75.2428 -106.973 -4922.8 138.488 -76.2842 125.602 -4306.41 ENERGY: 526 2858.5833 4096.9505 5978.5778 18.7607 -100223.2751 1575.0595 0.0000 0.0000 0.0000 -85695.3432 0.0000 -85695.3432 -85695.3432 0.0000 -4858.1876 -4715.5900 369451.9076 -4858.1876 -4715.5900 LINE MINIMIZER BRACKET: DX 0.000447108 0.000894215 DU -49.0014 0.224109 DUDX -146697 -72430.7 72182.6 PRESSURE: 527 -5046.17 -86.4865 -59.834 -86.4865 -5060.85 136.67 -59.834 136.67 -4403.25 GPRESSURE: 527 -4934.67 -145.592 -69.2872 -94.9524 -4922.41 133.459 -68.9219 118.872 -4327.02 ENERGY: 527 2806.6042 4080.9770 5982.7523 18.8058 -100138.0394 1537.2174 0.0000 0.0000 0.0000 -85711.6828 0.0000 -85711.6828 -85711.6828 0.0000 -4836.7570 -4728.0341 369451.9076 -4836.7570 -4728.0341 LINE MINIMIZER BRACKET: DX 0.000445566 0.000448649 DU -16.1154 16.3395 DUDX -72430.7 149.705 72182.6 LINE MINIMIZER REDUCING GRADIENT FROM 275064 TO 275.064 PRESSURE: 528 -5022.19 -84.5062 -58.5292 -84.5062 -5039.12 140.75 -58.5292 140.75 -4423.47 GPRESSURE: 528 -4911.95 -137.847 -57.6502 -90.754 -4897.95 134.063 -58.7868 121.696 -4335.98 ENERGY: 528 2785.5667 4077.2354 5978.0582 18.7862 -100234.0705 1576.2100 0.0000 0.0000 0.0000 -85798.2140 0.0000 -85798.2140 -85798.2140 0.0000 -4828.2575 -4715.2953 369451.9076 -4828.2575 -4715.2953 PRESSURE: 529 -5020.93 -83.609 -58.2394 -83.609 -5039.1 144.629 -58.2394 144.629 -4464.78 GPRESSURE: 529 -4892.08 -131.195 -46.5029 -88.0446 -4874.72 134.503 -48.606 124.228 -4345.94 ENERGY: 529 2796.9347 4083.2437 5973.6518 18.7897 -100331.9420 1618.4132 0.0000 0.0000 0.0000 -85840.9089 0.0000 -85840.9089 -85840.9089 0.0000 -4841.6042 -4704.2486 369451.9076 -4841.6042 -4704.2486 PRESSURE: 530 -5084.64 -84.808 -61.3057 -84.808 -5104.08 152.06 -61.3057 152.06 -4610.89 GPRESSURE: 530 -4858.52 -121.335 -25.9681 -86.8541 -4832.29 134.303 -28.2481 128.004 -4368.11 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 530 2916.3977 4125.8961 5965.7834 18.8706 -100533.4414 1713.6389 0.0000 0.0000 0.0000 -85792.8546 0.0000 -85792.8546 -85792.8546 0.0000 -4933.2032 -4686.3079 369451.9076 -4933.2032 -4686.3079 LINE MINIMIZER BRACKET: DX 0.00039422 0.00078844 DU -42.6949 48.0543 DUDX -164305 -52650.7 176184 PRESSURE: 531 -5027.96 -83.52 -58.499 -83.52 -5046.5 146.345 -58.499 146.345 -4491.08 GPRESSURE: 531 -4883.71 -128.484 -41.512 -87.2552 -4864.46 134.578 -43.869 125.248 -4350.84 ENERGY: 531 2813.1387 4089.4313 5971.7139 18.7995 -100377.9592 1639.1353 0.0000 0.0000 0.0000 -85845.7406 0.0000 -85845.7406 -85845.7406 0.0000 -4855.1776 -4699.6672 369451.9076 -4855.1776 -4699.6672 LINE MINIMIZER BRACKET: DX 0.000182712 0.000605728 DU -4.83168 52.886 DUDX -52650.7 -402.066 176184 PRESSURE: 532 -5031.23 -83.5536 -58.6251 -83.5536 -5050 146.934 -58.6251 146.934 -4500.8 GPRESSURE: 532 -4880.92 -127.655 -39.8721 -87.0778 -4861.13 134.608 -42.2805 125.592 -4352.5 ENERGY: 532 2820.0375 4091.9675 5971.0864 18.8039 -100393.2790 1646.1755 0.0000 0.0000 0.0000 -85845.2081 0.0000 -85845.2081 -85845.2081 0.0000 -4860.6753 -4698.1848 369451.9076 -4860.6753 -4698.1848 LINE MINIMIZER BRACKET: DX 0.000182712 6.05728e-05 DU -4.83168 0.532457 DUDX -52650.7 -402.066 17004.9 PRESSURE: 533 -5028.26 -83.5153 -58.5038 -83.5153 -5046.84 146.402 -58.5038 146.402 -4492.03 GPRESSURE: 533 -4883.43 -128.393 -41.3414 -87.2297 -4864.14 134.579 -43.7041 125.281 -4351.01 ENERGY: 533 2813.7944 4089.6740 5971.6508 18.7999 -100379.4965 1639.8354 0.0000 0.0000 0.0000 -85845.7421 0.0000 -85845.7421 -85845.7421 0.0000 -4855.7121 -4699.5248 369451.9076 -4855.7121 -4699.5248 LINE MINIMIZER BRACKET: DX 6.05728e-06 5.45155e-05 DU -0.00144659 0.533904 DUDX -402.066 1336.23 17004.9 LINE MINIMIZER REDUCING GRADIENT FROM 236259 TO 236.259 PRESSURE: 534 -4986.4 -92.2981 -66.4788 -92.2981 -5001.78 151.172 -66.4788 151.172 -4442.16 GPRESSURE: 534 -4856.55 -129.319 -52.4276 -95.1451 -4848.78 135.049 -53.1091 129.362 -4317.18 ENERGY: 534 2792.3207 4085.3330 5967.5174 18.3741 -100466.1713 1677.7325 0.0000 0.0000 0.0000 -85924.8937 0.0000 -85924.8937 -85924.8937 0.0000 -4810.1146 -4674.1695 369451.9076 -4810.1146 -4674.1695 PRESSURE: 535 -4964.25 -101.37 -76.0539 -101.37 -4975.85 155.495 -76.0539 155.495 -4410.83 GPRESSURE: 535 -4831.32 -131.126 -63.9628 -103.955 -4834.69 135.263 -62.963 133.177 -4284.75 ENERGY: 535 2799.4239 4090.5020 5963.6635 17.9975 -100554.4867 1718.3976 0.0000 0.0000 0.0000 -85964.5023 0.0000 -85964.5023 -85964.5023 0.0000 -4783.6430 -4650.2553 369451.9076 -4783.6430 -4650.2553 PRESSURE: 536 -4978.7 -119.794 -100.565 -119.794 -4979.13 162.948 -100.565 162.948 -4400.45 GPRESSURE: 536 -4784.71 -136.685 -88.7833 -123.563 -4808.12 134.833 -84.6297 139.925 -4220.92 ENERGY: 536 2898.5910 4130.0600 5956.7459 17.3817 -100735.0524 1809.2407 0.0000 0.0000 0.0000 -85923.0331 0.0000 -85923.0331 -85923.0331 0.0000 -4786.0936 -4604.5844 369451.9076 -4786.0936 -4604.5844 LINE MINIMIZER BRACKET: DX 0.000419262 0.000838524 DU -39.6086 41.4692 DUDX -141642 -46550.7 146145 PRESSURE: 537 -4960.73 -105.809 -81.2324 -105.809 -4969.81 157.451 -81.2324 157.451 -4401.86 GPRESSURE: 537 -4819.75 -132.248 -69.6592 -108.485 -4827.98 135.271 -67.8538 134.939 -4269.09 ENERGY: 537 2813.0976 4096.4821 5961.8915 17.8317 -100597.7424 1739.1906 0.0000 0.0000 0.0000 -85969.2490 0.0000 -85969.2490 -85969.2490 0.0000 -4777.4661 -4638.9383 369451.9076 -4777.4661 -4638.9383 LINE MINIMIZER BRACKET: DX 0.000203289 0.000635234 DU -4.74672 46.2159 DUDX -46550.7 -196.07 146145 LINE MINIMIZER REDUCING GRADIENT FROM 193405 TO 193.405 PRESSURE: 538 -4918.67 -113.977 -83.7362 -113.977 -4899.17 158.301 -83.7362 158.301 -4356.55 GPRESSURE: 538 -4815.24 -134.663 -79.5441 -114.169 -4812.98 135.257 -76.5231 137.986 -4266.77 ENERGY: 538 2793.3494 4088.2555 5958.3508 17.6303 -100673.7741 1773.7672 0.0000 0.0000 0.0000 -86042.4209 0.0000 -86042.4209 -86042.4209 0.0000 -4724.7971 -4631.6644 369451.9076 -4724.7971 -4631.6644 PRESSURE: 539 -4891.92 -122.881 -86.9531 -122.881 -4843.49 160.093 -86.9531 160.093 -4324.55 GPRESSURE: 539 -4811.1 -137.532 -89.6274 -120.462 -4798.33 135.318 -85.4217 141.083 -4265.18 ENERGY: 539 2794.2061 4085.8644 5955.0894 17.4433 -100750.6795 1810.5660 0.0000 0.0000 0.0000 -86087.5102 0.0000 -86087.5102 -86087.5102 0.0000 -4686.6505 -4624.8698 369451.9076 -4686.6505 -4624.8698 PRESSURE: 540 -4884.46 -142.939 -97.2866 -142.939 -4776.66 165.998 -97.2866 165.998 -4299.73 GPRESSURE: 540 -4803.74 -144.718 -112.011 -135.263 -4769.62 135.212 -105.893 146.926 -4263.62 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 540 2856.5848 4098.0271 5949.3887 17.1146 -100907.5977 1891.8217 0.0000 0.0000 0.0000 -86094.6608 0.0000 -86094.6608 -86094.6608 0.0000 -4653.6179 -4612.3277 369451.9076 -4653.6179 -4612.3277 PRESSURE: 541 -5044.03 -193.447 -138.622 -193.447 -4813.22 191.567 -138.622 191.567 -4392.62 GPRESSURE: 541 -4777.84 -166.72 -170.28 -180.429 -4708.35 139.596 -170.486 160.666 -4252.83 ENERGY: 541 3216.0250 4187.9625 5941.1177 16.6568 -101232.8955 2097.0051 0.0000 0.0000 0.0000 -85774.1284 0.0000 -85774.1284 -85774.1284 0.0000 -4749.9584 -4579.6758 369451.9076 -4749.9584 -4579.6758 LINE MINIMIZER BRACKET: DX 0.000901446 0.00180289 DU -7.15061 320.532 DUDX -69336.4 53389.1 305147 PRESSURE: 542 -4880.31 -133.835 -92.2264 -133.835 -4798.45 162.945 -92.2264 162.945 -4304.31 GPRESSURE: 542 -4806.99 -141.338 -101.997 -128.416 -4782.01 135.179 -96.5828 144.345 -4264.22 ENERGY: 542 2819.5870 4089.9999 5951.7376 17.2501 -100838.8043 1855.0900 0.0000 0.0000 0.0000 -86105.1397 0.0000 -86105.1397 -86105.1397 0.0000 -4661.0211 -4617.7387 369451.9076 -4661.0211 -4617.7387 LINE MINIMIZER BRACKET: DX 0.000509027 0.000392419 DU -17.6295 10.4788 DUDX -69336.4 18.6159 53389.1 LINE MINIMIZER REDUCING GRADIENT FROM 236651 TO 236.651 PRESSURE: 543 -4804.12 -150.211 -95.7374 -150.211 -4763.09 138.578 -95.7374 138.578 -4262.16 GPRESSURE: 543 -4731.85 -144.765 -108.566 -138.586 -4748.06 120.593 -104.783 130.704 -4221.49 ENERGY: 543 2805.4746 4081.3661 5944.7678 16.9342 -101019.6273 1937.9264 0.0000 0.0000 0.0000 -86233.1582 0.0000 -86233.1582 -86233.1582 0.0000 -4609.7901 -4567.1335 369451.9076 -4609.7901 -4567.1335 PRESSURE: 544 -4798.92 -173.26 -104.616 -173.26 -4794.54 113.689 -104.616 113.689 -4286.88 GPRESSURE: 544 -4660.52 -149.916 -118.065 -152.471 -4715.83 108.031 -118.571 116.841 -4180.63 ENERGY: 544 2869.2078 4109.3478 5939.0416 16.7257 -101204.8480 2033.2155 0.0000 0.0000 0.0000 -86237.3095 0.0000 -86237.3095 -86237.3095 0.0000 -4626.7835 -4518.9935 369451.9076 -4626.7835 -4518.9935 PRESSURE: 545 -4995.04 -239.004 -140.745 -239.004 -5042.32 70.8983 -140.745 70.8983 -4541.25 GPRESSURE: 545 -4521.07 -163.136 -146.112 -194.445 -4649.89 94.9594 -168.186 88.9652 -4095.47 ENERGY: 545 3261.0951 4274.9197 5931.6368 16.5947 -101588.9615 2272.4535 0.0000 0.0000 0.0000 -85832.2617 0.0000 -85832.2617 -85832.2617 0.0000 -4859.5334 -4422.1443 369451.9076 -4859.5334 -4422.1443 LINE MINIMIZER BRACKET: DX 0.000792072 0.00158414 DU -4.15127 405.048 DUDX -85336.3 76530.4 446265 PRESSURE: 546 -4792.51 -161.58 -99.7541 -161.58 -4771.45 125.309 -99.7541 125.309 -4266.83 GPRESSURE: 546 -4693.44 -147.274 -113.221 -145.43 -4730.5 113.572 -111.288 123.341 -4199.54 ENERGY: 546 2829.3311 4091.6577 5941.5581 16.8108 -101117.4665 1986.9243 0.0000 0.0000 0.0000 -86251.1844 0.0000 -86251.1844 -86251.1844 0.0000 -4610.2602 -4541.1639 369451.9076 -4610.2602 -4541.1639 LINE MINIMIZER BRACKET: DX 0.000421419 0.000370652 DU -18.0262 13.8749 DUDX -85336.3 -818.413 76530.4 PRESSURE: 547 -4792.44 -162.661 -100.162 -162.661 -4773.03 124.119 -100.162 124.119 -4268.18 GPRESSURE: 547 -4690.11 -147.502 -113.652 -146.071 -4728.94 112.968 -111.928 122.671 -4197.66 ENERGY: 547 2832.5093 4093.0626 5941.2933 16.8013 -101126.1290 1991.4138 0.0000 0.0000 0.0000 -86251.0486 0.0000 -86251.0486 -86251.0486 0.0000 -4611.2164 -4538.9013 369451.9076 -4611.2164 -4538.9013 LINE MINIMIZER BRACKET: DX 0.000421419 3.70652e-05 DU -18.0262 0.135822 DUDX -85336.3 -818.413 6782.49 PRESSURE: 548 -4792.48 -161.698 -99.7833 -161.698 -4771.61 125.189 -99.7833 125.189 -4266.93 GPRESSURE: 548 -4693.09 -147.308 -113.254 -145.504 -4730.35 113.51 -111.341 123.273 -4199.33 ENERGY: 548 2829.6409 4091.7946 5941.5315 16.8098 -101118.3235 1987.3719 0.0000 0.0000 0.0000 -86251.1747 0.0000 -86251.1747 -86251.1747 0.0000 -4610.3400 -4540.9278 369451.9076 -4610.3400 -4540.9278 LINE MINIMIZER BRACKET: DX 0.000421419 3.70652e-06 DU -18.0262 0.00971191 DUDX -85336.3 -818.413 -59.619 PRESSURE: 549 -4792.51 -161.58 -99.7541 -161.58 -4771.45 125.309 -99.7541 125.309 -4266.83 GPRESSURE: 549 -4693.44 -147.274 -113.221 -145.43 -4730.5 113.572 -111.288 123.341 -4199.54 ENERGY: 549 2829.3311 4091.6577 5941.5581 16.8108 -101117.4665 1986.9243 0.0000 0.0000 0.0000 -86251.1845 0.0000 -86251.1845 -86251.1845 0.0000 -4610.2602 -4541.1639 369451.9076 -4610.2602 -4541.1639 LINE MINIMIZER REDUCING GRADIENT FROM 265800 TO 265.8 PRESSURE: 550 -4835.57 -173.435 -114.606 -173.435 -4782.37 120.894 -114.606 120.894 -4267.08 GPRESSURE: 550 -4712.76 -152.01 -118.606 -155.588 -4706.86 129.784 -112.569 136.245 -4159.56 TIMING: 550 CPU: 6.75112, 0.0128991/step Wall: 6.75112, 0.0128991/step, 0.0123617 hours remaining, 3696.484375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 550 2825.3461 4095.7607 5935.2332 16.6580 -101312.6347 2076.1101 0.0000 0.0000 0.0000 -86363.5266 0.0000 -86363.5266 -86363.5266 0.0000 -4628.3400 -4526.3960 369451.9076 -4628.3400 -4526.3960 PRESSURE: 551 -4956.65 -192.286 -135.229 -192.286 -4865.78 108.249 -135.229 108.249 -4357.96 GPRESSURE: 551 -4739.01 -161.239 -126.179 -168.835 -4684.52 145.038 -116.01 148.253 -4121.92 ENERGY: 551 2948.0491 4143.0179 5930.2759 16.5804 -101512.0651 2179.3020 0.0000 0.0000 0.0000 -86294.8397 0.0000 -86294.8397 -86294.8397 0.0000 -4726.7968 -4515.1505 369451.9076 -4726.7968 -4515.1505 LINE MINIMIZER BRACKET: DX 0.000742472 0.000742472 DU -112.342 68.6869 DUDX -265800 -32654.5 221203 PRESSURE: 552 -4846.97 -175.471 -116.947 -175.471 -4789.11 119.71 -116.947 119.71 -4273.68 GPRESSURE: 552 -4715.81 -152.943 -119.493 -157.113 -4703.86 131.851 -112.937 137.896 -4154.48 ENERGY: 552 2833.8076 4099.5475 5934.5077 16.6438 -101338.3682 2088.7407 0.0000 0.0000 0.0000 -86365.1208 0.0000 -86365.1208 -86365.1208 0.0000 -4636.5855 -4524.7189 369451.9076 -4636.5855 -4524.7189 LINE MINIMIZER BRACKET: DX 9.68519e-05 0.00064562 DU -1.59418 70.2811 DUDX -32654.5 -733.364 221203 PRESSURE: 553 -4855.23 -176.891 -118.534 -176.891 -4794.27 118.883 -118.534 118.883 -4278.91 GPRESSURE: 553 -4717.83 -153.605 -120.074 -158.154 -4701.85 133.26 -113.172 139.021 -4151.09 ENERGY: 553 2840.6647 4102.4758 5934.0373 16.6351 -101355.5237 2097.2937 0.0000 0.0000 0.0000 -86364.4172 0.0000 -86364.4172 -86364.4172 0.0000 -4642.8019 -4523.5927 369451.9076 -4642.8019 -4523.5927 LINE MINIMIZER BRACKET: DX 9.68519e-05 6.4562e-05 DU -1.59418 0.703564 DUDX -32654.5 -733.364 20741.6 PRESSURE: 554 -4847.81 -175.612 -117.096 -175.612 -4789.61 119.646 -117.096 119.646 -4274.16 GPRESSURE: 554 -4716.05 -153.009 -119.542 -157.218 -4703.67 132.009 -112.953 138.026 -4154.13 ENERGY: 554 2834.4493 4099.8258 5934.4602 16.6429 -101340.0964 2089.5912 0.0000 0.0000 0.0000 -86365.1270 0.0000 -86365.1270 -86365.1270 0.0000 -4637.1945 -4524.6189 369451.9076 -4637.1945 -4524.6189 LINE MINIMIZER BRACKET: DX 6.4562e-06 5.81058e-05 DU -0.00616992 0.709734 DUDX -733.364 1407.05 20741.6 PRESSURE: 555 -4847.55 -175.571 -117.052 -175.571 -4789.46 119.656 -117.052 119.656 -4274 GPRESSURE: 555 -4715.97 -152.99 -119.528 -157.187 -4703.73 131.954 -112.949 137.978 -4154.22 ENERGY: 555 2834.2572 4099.7426 5934.4744 16.6432 -101339.5740 2089.3379 0.0000 0.0000 0.0000 -86365.1188 0.0000 -86365.1188 -86365.1188 0.0000 -4637.0045 -4524.6405 369451.9076 -4637.0045 -4524.6405 LINE MINIMIZER BRACKET: DX 1.92241e-06 5.81058e-05 DU -0.00816693 0.709734 DUDX 769.684 1407.05 20741.6 PRESSURE: 556 -4847.81 -175.612 -117.096 -175.612 -4789.61 119.646 -117.096 119.646 -4274.16 GPRESSURE: 556 -4716.05 -153.009 -119.542 -157.218 -4703.67 132.009 -112.953 138.026 -4154.13 ENERGY: 556 2834.4493 4099.8258 5934.4602 16.6429 -101340.0965 2089.5912 0.0000 0.0000 0.0000 -86365.1270 0.0000 -86365.1270 -86365.1270 0.0000 -4637.1945 -4524.6189 369451.9076 -4637.1945 -4524.6189 LINE MINIMIZER REDUCING GRADIENT FROM 202735 TO 202.735 PRESSURE: 557 -4790.2 -168.612 -115.507 -168.612 -4736.3 114.878 -115.507 114.878 -4257.44 GPRESSURE: 557 -4697.06 -150.592 -119.478 -151.824 -4680.53 129.887 -104.074 139.074 -4163.99 ENERGY: 557 2817.4721 4085.0311 5931.5343 16.7518 -101407.1717 2122.0903 0.0000 0.0000 0.0000 -86434.2920 0.0000 -86434.2920 -86434.2920 0.0000 -4594.6459 -4513.8609 369451.9076 -4594.6459 -4513.8609 PRESSURE: 558 -4746.72 -162.325 -116.156 -162.325 -4696.93 110.638 -116.156 110.638 -4254.55 GPRESSURE: 558 -4676.46 -148.722 -121.69 -147.316 -4657.5 128.25 -98.6873 139.759 -4172.61 ENERGY: 558 2817.6905 4080.1731 5928.8452 16.8787 -101474.7209 2158.3410 0.0000 0.0000 0.0000 -86472.7923 0.0000 -86472.7923 -86472.7923 0.0000 -4566.0637 -4502.1897 369451.9076 -4566.0637 -4502.1897 PRESSURE: 559 -4703.84 -152.328 -122.654 -152.328 -4660.5 102.875 -122.654 102.875 -4294.26 GPRESSURE: 559 -4633.56 -147.225 -130.907 -140.22 -4611.51 125.617 -94.3803 140.293 -4189.26 ENERGY: 559 2873.3935 4098.1500 5924.1676 17.1880 -101612.0715 2240.8816 0.0000 0.0000 0.0000 -86458.2907 0.0000 -86458.2907 -86458.2907 0.0000 -4552.8623 -4478.1079 369451.9076 -4552.8623 -4478.1079 LINE MINIMIZER BRACKET: DX 0.000416096 0.000832191 DU -38.5004 14.5016 DUDX -129202 -56302.5 92075.5 PRESSURE: 560 -4723.37 -158.089 -117.856 -158.089 -4676.31 107.593 -117.856 107.593 -4262.37 GPRESSURE: 560 -4660.27 -147.767 -124.529 -144.353 -4639.93 127.177 -96.1871 140.065 -4178.94 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 560 2829.9834 4082.8213 5926.9499 16.9879 -101526.7669 2188.3047 0.0000 0.0000 0.0000 -86481.7196 0.0000 -86481.7196 -86481.7196 0.0000 -4554.0178 -4493.0446 369451.9076 -4554.0178 -4493.0446 LINE MINIMIZER BRACKET: DX 0.000317751 0.000514441 DU -8.92727 23.4289 DUDX -56302.5 -327.701 92075.5 PRESSURE: 561 -4720.42 -157.441 -118.209 -157.441 -4673.87 107.124 -118.209 107.124 -4264.52 GPRESSURE: 561 -4657.63 -147.646 -125.058 -143.893 -4637.2 127.029 -95.876 140.114 -4180 ENERGY: 561 2832.9952 4083.7497 5926.6558 17.0066 -101535.2925 2193.3358 0.0000 0.0000 0.0000 -86481.5494 0.0000 -86481.5494 -86481.5494 0.0000 -4552.9358 -4491.6122 369451.9076 -4552.9358 -4491.6122 LINE MINIMIZER BRACKET: DX 0.000317751 5.14441e-05 DU -8.92727 0.170205 DUDX -56302.5 -327.701 8793.44 PRESSURE: 562 -4723.06 -158.003 -117.881 -158.003 -4676.06 107.552 -117.881 107.552 -4262.57 GPRESSURE: 562 -4659.99 -147.734 -124.571 -144.287 -4639.66 127.169 -96.1451 140.077 -4179.04 ENERGY: 562 2830.2716 4082.9080 5926.9203 16.9898 -101527.6150 2188.8056 0.0000 0.0000 0.0000 -86481.7197 0.0000 -86481.7197 -86481.7197 0.0000 -4553.8953 -4492.8979 369451.9076 -4553.8953 -4492.8979 LINE MINIMIZER BRACKET: DX 5.14441e-06 4.62996e-05 DU -7.69817e-05 0.170282 DUDX -327.701 583.407 8793.44 LINE MINIMIZER REDUCING GRADIENT FROM 158423 TO 158.423 PRESSURE: 563 -4690.87 -163.704 -114.249 -163.704 -4652.35 106.219 -114.249 106.219 -4228.32 GPRESSURE: 563 -4655.04 -157.895 -123.162 -149.237 -4632.99 121.53 -91.5277 137.23 -4180.5 ENERGY: 563 2815.2439 4071.1035 5924.4685 17.0628 -101584.5514 2217.5853 0.0000 0.0000 0.0000 -86539.0875 0.0000 -86539.0875 -86539.0875 0.0000 -4523.8456 -4489.5076 369451.9076 -4523.8456 -4489.5076 PRESSURE: 564 -4670.04 -169.135 -111.396 -169.135 -4642.43 105.159 -111.396 105.159 -4206.37 GPRESSURE: 564 -4650.09 -168.418 -122.412 -154.44 -4626.26 116.329 -88.244 134.596 -4182.55 ENERGY: 564 2819.4249 4067.4604 5922.2451 17.1584 -101642.0403 2248.7852 0.0000 0.0000 0.0000 -86566.9663 0.0000 -86566.9663 -86566.9663 0.0000 -4506.2825 -4486.3047 369451.9076 -4506.2825 -4486.3047 PRESSURE: 565 -4660.97 -179.151 -108.5 -179.151 -4663.04 104.302 -108.5 104.302 -4200.24 GPRESSURE: 565 -4639.61 -191.617 -123.108 -165.365 -4611.5 107.343 -85.2002 131.655 -4188.18 ENERGY: 565 2885.2788 4085.8583 5918.4923 17.4134 -101758.3695 2318.7562 0.0000 0.0000 0.0000 -86532.5705 0.0000 -86532.5705 -86532.5705 0.0000 -4508.0817 -4479.7625 369451.9076 -4508.0817 -4479.7625 LINE MINIMIZER BRACKET: DX 0.000455256 0.000910511 DU -27.8788 34.3958 DUDX -93520.7 -28509.5 105335 PRESSURE: 566 -4664.4 -171.43 -110.474 -171.43 -4642.39 104.773 -110.474 104.773 -4200.77 GPRESSURE: 566 -4647.86 -173.151 -122.342 -156.779 -4623.32 114.198 -87.2363 133.588 -4183.6 ENERGY: 566 2827.1015 4068.4866 5921.3599 17.2062 -101666.8826 2262.9424 0.0000 0.0000 0.0000 -86569.7862 0.0000 -86569.7862 -86569.7862 0.0000 -4502.5174 -4484.9278 369451.9076 -4502.5174 -4484.9278 LINE MINIMIZER BRACKET: DX 0.000195805 0.000714706 DU -2.81986 37.2156 DUDX -28509.5 -291.835 105335 PRESSURE: 567 -4662.86 -172.22 -110.19 -172.22 -4643.02 104.646 -110.19 104.646 -4199.31 GPRESSURE: 567 -4647.06 -174.879 -122.36 -157.603 -4622.26 113.435 -86.9339 133.245 -4184.01 ENERGY: 567 2830.7848 4069.2568 5921.0474 17.2246 -101675.9871 2268.2239 0.0000 0.0000 0.0000 -86569.4497 0.0000 -86569.4497 -86569.4497 0.0000 -4501.7288 -4484.4419 369451.9076 -4501.7288 -4484.4419 LINE MINIMIZER BRACKET: DX 0.000195805 7.14706e-05 DU -2.81986 0.336433 DUDX -28509.5 -291.835 10066.6 PRESSURE: 568 -4664.25 -171.511 -110.451 -171.511 -4642.45 104.761 -110.451 104.761 -4200.63 GPRESSURE: 568 -4647.8 -173.325 -122.349 -156.862 -4623.23 114.121 -87.2097 133.553 -4183.66 ENERGY: 568 2827.4486 4068.5540 5921.3284 17.2080 -101667.8096 2263.4677 0.0000 0.0000 0.0000 -86569.8029 0.0000 -86569.8029 -86569.8029 0.0000 -4502.4427 -4484.8961 369451.9076 -4502.4427 -4484.8961 LINE MINIMIZER BRACKET: DX 7.14706e-06 6.43235e-05 DU -0.0166994 0.353132 DUDX -291.835 742.25 10066.6 PRESSURE: 569 -4664.27 -171.505 -110.454 -171.505 -4642.44 104.76 -110.454 104.76 -4200.65 GPRESSURE: 569 -4647.8 -173.309 -122.349 -156.856 -4623.24 114.128 -87.2136 133.555 -4183.65 ENERGY: 569 2827.4065 4068.5458 5921.3322 17.2078 -101667.6975 2263.4044 0.0000 0.0000 0.0000 -86569.8009 0.0000 -86569.8009 -86569.8009 0.0000 -4502.4512 -4484.8997 369451.9076 -4502.4512 -4484.8997 LINE MINIMIZER BRACKET: DX 8.61524e-07 6.43235e-05 DU -0.00194063 0.353132 DUDX 617.684 742.25 10066.6 PRESSURE: 570 -4664.25 -171.511 -110.451 -171.511 -4642.45 104.761 -110.451 104.761 -4200.63 GPRESSURE: 570 -4647.8 -173.325 -122.349 -156.862 -4623.23 114.121 -87.2097 133.553 -4183.66 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 570 2827.4486 4068.5540 5921.3284 17.2080 -101667.8096 2263.4677 0.0000 0.0000 0.0000 -86569.8029 0.0000 -86569.8029 -86569.8029 0.0000 -4502.4427 -4484.8961 369451.9076 -4502.4427 -4484.8961 LINE MINIMIZER REDUCING GRADIENT FROM 155801 TO 155.801 PRESSURE: 571 -4636.11 -166.435 -109.589 -166.435 -4641.25 109.802 -109.589 109.802 -4197.09 GPRESSURE: 571 -4617.6 -174.164 -120.09 -152.611 -4606.17 116.3 -83.7994 135.516 -4175 ENERGY: 571 2822.2894 4059.3996 5919.2521 17.2932 -101733.5813 2290.1534 0.0000 0.0000 0.0000 -86625.1935 0.0000 -86625.1935 -86625.1935 0.0000 -4491.4842 -4466.2591 369451.9076 -4491.4842 -4466.2591 PRESSURE: 572 -4619.05 -161.831 -109.745 -161.831 -4652.56 115.766 -109.745 115.766 -4206.55 GPRESSURE: 572 -4587.87 -175.84 -118.28 -148.775 -4589.13 119.039 -80.9785 138.286 -4167.32 ENERGY: 572 2834.7166 4058.4288 5917.4153 17.4196 -101799.9189 2318.8372 0.0000 0.0000 0.0000 -86653.1013 0.0000 -86653.1013 -86653.1013 0.0000 -4492.7196 -4448.1042 369451.9076 -4492.7196 -4448.1042 PRESSURE: 573 -4617.47 -153.872 -113.752 -153.872 -4711.49 131.336 -113.752 131.336 -4264.23 GPRESSURE: 573 -4529.03 -182.526 -116.592 -142.383 -4553.55 126.836 -77.5421 147.318 -4153.86 ENERGY: 573 2913.1036 4081.3701 5914.4414 17.8094 -101934.0942 2382.9453 0.0000 0.0000 0.0000 -86624.4245 0.0000 -86624.4245 -86624.4245 0.0000 -4531.0637 -4412.1484 369451.9076 -4531.0637 -4412.1484 LINE MINIMIZER BRACKET: DX 0.000443104 0.000886208 DU -27.9078 28.6769 DUDX -94090.9 -31472.4 97255 PRESSURE: 574 -4614.85 -159.71 -110.239 -159.71 -4662.68 119.1 -110.239 119.1 -4215.94 GPRESSURE: 574 -4573.51 -177.026 -117.583 -147.023 -4580.65 120.624 -79.8319 140.018 -4163.78 ENERGY: 574 2847.3561 4061.0049 5916.5968 17.4981 -101832.8737 2333.7652 0.0000 0.0000 0.0000 -86656.6526 0.0000 -86656.6526 -86656.6526 0.0000 -4497.8232 -4439.3129 369451.9076 -4497.8232 -4439.3129 LINE MINIMIZER BRACKET: DX 0.000218475 0.000667734 DU -3.55124 32.2281 DUDX -31472.4 -204.059 97255 PRESSURE: 575 -4614.06 -159.107 -110.413 -159.107 -4666.29 120.198 -110.413 120.198 -4219.55 GPRESSURE: 575 -4569.09 -177.463 -117.365 -146.534 -4577.97 121.168 -79.4819 140.62 -4162.84 ENERGY: 575 2852.0838 4062.1959 5916.3580 17.5243 -101842.9719 2338.4366 0.0000 0.0000 0.0000 -86656.3733 0.0000 -86656.3733 -86656.3733 0.0000 -4499.9649 -4436.6341 369451.9076 -4499.9649 -4436.6341 LINE MINIMIZER BRACKET: DX 0.000218475 6.67734e-05 DU -3.55124 0.279318 DUDX -31472.4 -204.059 9409.01 PRESSURE: 576 -4614.77 -159.65 -110.249 -159.65 -4663.01 119.201 -110.249 119.201 -4216.3 GPRESSURE: 576 -4573.07 -177.069 -117.554 -146.973 -4580.37 120.671 -79.7903 140.069 -4163.7 ENERGY: 576 2847.8106 4061.1155 5916.5727 17.5007 -101833.8844 2334.2300 0.0000 0.0000 0.0000 -86656.6550 0.0000 -86656.6550 -86656.6550 0.0000 -4498.0266 -4439.0463 369451.9076 -4498.0266 -4439.0463 LINE MINIMIZER BRACKET: DX 6.67734e-06 6.0096e-05 DU -0.00237362 0.281691 DUDX -204.059 755.921 9409.01 PRESSURE: 577 -4614.8 -159.676 -110.244 -159.676 -4662.9 119.164 -110.244 119.164 -4216.18 GPRESSURE: 577 -4573.23 -177.06 -117.563 -146.996 -4580.47 120.652 -79.8034 140.049 -4163.73 ENERGY: 577 2847.6556 4061.0777 5916.5809 17.4998 -101833.5454 2334.0719 0.0000 0.0000 0.0000 -86656.6596 0.0000 -86656.6596 -86656.6596 0.0000 -4497.9621 -4439.1416 369451.9076 -4497.9621 -4439.1416 LINE MINIMIZER BRACKET: DX 4.40652e-06 2.27081e-06 DU -0.00695979 0.00458618 DUDX -204.059 429.332 755.921 PRESSURE: 578 -4614.81 -159.681 -110.245 -159.681 -4662.88 119.16 -110.245 119.16 -4216.15 GPRESSURE: 578 -4573.26 -177.058 -117.566 -147 -4580.49 120.652 -79.8075 140.048 -4163.73 ENERGY: 578 2847.6235 4061.0699 5916.5826 17.4996 -101833.4717 2334.0391 0.0000 0.0000 0.0000 -86656.6570 0.0000 -86656.6570 -86656.6570 0.0000 -4497.9452 -4439.1580 369451.9076 -4497.9452 -4439.1580 LINE MINIMIZER BRACKET: DX 4.70902e-07 2.27081e-06 DU -0.00250274 0.00458618 DUDX 361.577 429.332 755.921 PRESSURE: 579 -4614.8 -159.676 -110.244 -159.676 -4662.9 119.164 -110.244 119.164 -4216.18 GPRESSURE: 579 -4573.23 -177.06 -117.563 -146.996 -4580.47 120.652 -79.8034 140.049 -4163.73 ENERGY: 579 2847.6556 4061.0777 5916.5809 17.4998 -101833.5454 2334.0719 0.0000 0.0000 0.0000 -86656.6596 0.0000 -86656.6596 -86656.6596 0.0000 -4497.9621 -4439.1416 369451.9076 -4497.9621 -4439.1416 LINE MINIMIZER REDUCING GRADIENT FROM 184692 TO 184.692 PRESSURE: 580 -4614.46 -156.227 -104.741 -156.227 -4674.34 118.212 -104.741 118.212 -4239.14 GPRESSURE: 580 -4557.82 -178.597 -110.79 -147.687 -4585.27 118.634 -72.1801 136.341 -4159.6 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 580 2843.7762 4056.0033 5914.2525 17.4799 -101909.0709 2359.9690 0.0000 0.0000 0.0000 -86717.5900 0.0000 -86717.5900 -86717.5900 0.0000 -4509.3148 -4434.2298 369451.9076 -4509.3148 -4434.2298 PRESSURE: 581 -4627.32 -152.775 -100.628 -152.775 -4699.51 116.558 -100.628 116.558 -4275.42 GPRESSURE: 581 -4542.7 -180.119 -104.609 -148.314 -4589.84 116.434 -65.1247 132.314 -4156.38 ENERGY: 581 2857.3204 4057.3117 5912.1346 17.4866 -101985.1894 2387.9102 0.0000 0.0000 0.0000 -86753.0259 0.0000 -86753.0259 -86753.0259 0.0000 -4534.0857 -4429.6380 369451.9076 -4534.0857 -4429.6380 PRESSURE: 582 -4692.17 -146.641 -96.0499 -146.641 -4791.38 111.574 -96.0499 111.574 -4387.38 GPRESSURE: 582 -4512.87 -183.8 -93.2708 -150.079 -4598.44 111.664 -52.1705 123.43 -4152.31 ENERGY: 582 2935.3995 4079.4502 5908.5263 17.5771 -102139.1724 2450.0926 0.0000 0.0000 0.0000 -86748.1267 0.0000 -86748.1267 -86748.1267 0.0000 -4623.6454 -4421.2092 369451.9076 -4623.6454 -4421.2092 LINE MINIMIZER BRACKET: DX 0.000399326 0.000798652 DU -35.4359 4.89914 DUDX -120627 -57052.4 68817.3 PRESSURE: 583 -4650.26 -149.952 -97.9281 -149.952 -4734.12 114.593 -97.9281 114.593 -4319.55 GPRESSURE: 583 -4529.28 -181.757 -99.2981 -149.102 -4593.81 114.381 -59.0474 128.476 -4154.22 ENERGY: 583 2884.2609 4064.0449 5910.4025 17.5150 -102054.4607 2414.9261 0.0000 0.0000 0.0000 -86763.3114 0.0000 -86763.3114 -86763.3114 0.0000 -4567.9757 -4425.7717 369451.9076 -4567.9757 -4425.7717 LINE MINIMIZER BRACKET: DX 0.000360559 0.000438093 DU -10.2855 15.1846 DUDX -57052.4 -26.5148 68817.3 LINE MINIMIZER REDUCING GRADIENT FROM 178365 TO 178.365 PRESSURE: 584 -4632.55 -140.563 -89.4267 -140.563 -4687.1 118.776 -89.4267 118.776 -4286.04 GPRESSURE: 584 -4528.35 -176.063 -92.904 -144.362 -4586.19 114.11 -50.8169 124.111 -4147.35 ENERGY: 584 2873.8320 4053.8969 5908.3246 17.4006 -102113.6546 2438.2654 0.0000 0.0000 0.0000 -86821.9351 0.0000 -86821.9351 -86821.9351 0.0000 -4535.2282 -4420.6294 369451.9076 -4535.2282 -4420.6294 PRESSURE: 585 -4626.97 -132.313 -82.5626 -132.313 -4653.3 122.741 -82.5626 122.741 -4265.29 GPRESSURE: 585 -4527.38 -171.66 -87.6751 -140.106 -4577.76 114.29 -43.43 120.495 -4140.74 ENERGY: 585 2880.4406 4050.0204 5906.4665 17.2979 -102173.4072 2464.2634 0.0000 0.0000 0.0000 -86854.9184 0.0000 -86854.9184 -86854.9184 0.0000 -4515.1847 -4415.2940 369451.9076 -4515.1847 -4415.2940 PRESSURE: 586 -4652.76 -118.496 -73.1642 -118.496 -4625.84 130.162 -73.1642 130.162 -4262.03 GPRESSURE: 586 -4525.93 -164.96 -79.5979 -132.217 -4559.32 115.853 -30.5444 114.839 -4128.57 ENERGY: 586 2944.0393 4061.1199 5903.4117 17.1274 -102294.5385 2523.6693 0.0000 0.0000 0.0000 -86845.1710 0.0000 -86845.1710 -86845.1710 0.0000 -4513.5465 -4404.6063 369451.9076 -4513.5465 -4404.6063 LINE MINIMIZER BRACKET: DX 0.000401823 0.000803645 DU -32.9832 9.74738 DUDX -113984 -50573.3 74342.6 PRESSURE: 587 -4631.55 -126.273 -78.0941 -126.273 -4635.73 125.852 -78.0941 125.852 -4257.88 GPRESSURE: 587 -4526.83 -168.642 -84.0785 -136.801 -4570.51 114.776 -37.9422 118.037 -4135.68 ENERGY: 587 2898.0521 4051.4716 5905.1286 17.2236 -102222.0427 2487.0580 0.0000 0.0000 0.0000 -86863.1088 0.0000 -86863.1088 -86863.1088 0.0000 -4508.3867 -4411.0069 369451.9076 -4508.3867 -4411.0069 LINE MINIMIZER BRACKET: DX 0.000324095 0.00047955 DU -8.19046 17.9378 DUDX -50573.3 49.8035 74342.6 LINE MINIMIZER REDUCING GRADIENT FROM 191084 TO 191.084 PRESSURE: 588 -4584.24 -127.449 -74.4149 -127.449 -4605.55 128.43 -74.4149 128.43 -4214.39 GPRESSURE: 588 -4509.1 -169.328 -87.3448 -135.555 -4568.6 115.615 -40.7377 115.782 -4130.42 ENERGY: 588 2876.4387 4041.9962 5903.2257 17.1817 -102275.5862 2513.8796 0.0000 0.0000 0.0000 -86922.8643 0.0000 -86922.8643 -86922.8643 0.0000 -4468.0610 -4402.7058 369451.9076 -4468.0610 -4402.7058 PRESSURE: 589 -4551.07 -129.341 -71.6534 -129.341 -4589.23 130.521 -71.6534 130.521 -4184.89 GPRESSURE: 589 -4492.01 -170.378 -91.0289 -134.606 -4566.71 116.26 -43.9923 113.463 -4125.98 ENERGY: 589 2871.6452 4039.2814 5901.5544 17.1652 -102329.7799 2543.1507 0.0000 0.0000 0.0000 -86956.9829 0.0000 -86956.9829 -86956.9829 0.0000 -4441.7325 -4394.8974 369451.9076 -4441.7325 -4394.8974 PRESSURE: 590 -4526.98 -135.334 -68.8949 -135.334 -4597.73 133.135 -68.8949 133.135 -4167.29 GPRESSURE: 590 -4459.29 -173.303 -99.1397 -133.532 -4563.08 116.553 -51.719 107.995 -4119.29 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 590 2911.0866 4054.9506 5898.8845 17.2106 -102439.6832 2608.8436 0.0000 0.0000 0.0000 -86948.7073 0.0000 -86948.7073 -86948.7073 0.0000 -4430.6658 -4380.5558 369451.9076 -4430.6658 -4380.5558 LINE MINIMIZER BRACKET: DX 0.000380829 0.000761658 DU -34.1186 8.27566 DUDX -123034 -55840.8 77584.5 PRESSURE: 591 -4534.11 -131.484 -70.046 -131.484 -4586.22 131.82 -70.046 131.82 -4170.98 GPRESSURE: 591 -4478.1 -171.483 -94.3299 -134.018 -4565.24 116.521 -47.0405 111.281 -4122.98 ENERGY: 591 2880.2735 4042.3676 5900.3297 17.1713 -102375.6138 2569.4909 0.0000 0.0000 0.0000 -86965.9807 0.0000 -86965.9807 -86965.9807 0.0000 -4430.4375 -4388.7722 369451.9076 -4430.4375 -4388.7722 LINE MINIMIZER BRACKET: DX 0.000318798 0.00044286 DU -8.9978 17.2735 DUDX -55840.8 56.4799 77584.5 LINE MINIMIZER REDUCING GRADIENT FROM 199950 TO 199.95 PRESSURE: 592 -4529.56 -138.972 -59.5198 -138.972 -4593.43 128.588 -59.5198 128.588 -4163.92 GPRESSURE: 592 -4470.12 -172.42 -89.2844 -136.386 -4558.4 114.985 -44.8598 109.742 -4116.37 ENERGY: 592 2864.3074 4040.1402 5898.0919 16.9607 -102444.3092 2599.8422 0.0000 0.0000 0.0000 -87024.9667 0.0000 -87024.9667 -87024.9667 0.0000 -4428.9727 -4381.6296 369451.9076 -4428.9727 -4381.6296 PRESSURE: 593 -4541.43 -146.779 -49.4672 -146.779 -4614.89 126.586 -49.4672 126.586 -4171.33 GPRESSURE: 593 -4463.59 -173.197 -84.3064 -138.548 -4551.54 113.854 -42.9794 108.607 -4111.06 ENERGY: 593 2866.6947 4046.5036 5896.0796 16.7851 -102513.7064 2632.4308 0.0000 0.0000 0.0000 -87055.2125 0.0000 -87055.2125 -87055.2125 0.0000 -4442.5531 -4375.3971 369451.9076 -4442.5531 -4375.3971 PRESSURE: 594 -4613.16 -163.582 -31.3674 -163.582 -4699.91 126.091 -31.3674 126.091 -4229.76 GPRESSURE: 594 -4453.26 -174.646 -75.0428 -142.773 -4536.96 112.564 -40.6078 107.212 -4104.71 ENERGY: 594 2928.1227 4084.5012 5892.7375 16.5266 -102654.0887 2704.4887 0.0000 0.0000 0.0000 -87027.7120 0.0000 -87027.7120 -87027.7120 0.0000 -4514.2764 -4364.9751 369451.9076 -4514.2764 -4364.9751 LINE MINIMIZER BRACKET: DX 0.00036717 0.000734341 DU -30.2458 27.5005 DUDX -121732 -42737.5 118003 PRESSURE: 595 -4554.16 -151.216 -44.4259 -151.216 -4632.1 126.022 -44.4259 126.022 -4181.18 GPRESSURE: 595 -4460.36 -173.7 -81.7937 -139.786 -4547.8 113.411 -42.212 108.143 -4108.78 ENERGY: 595 2875.5938 4053.3676 5895.0999 16.7047 -102550.8603 2650.7256 0.0000 0.0000 0.0000 -87059.3687 0.0000 -87059.3687 -87059.3687 0.0000 -4455.8108 -4372.3130 369451.9076 -4455.8108 -4372.3130 LINE MINIMIZER BRACKET: DX 0.000195693 0.000538648 DU -4.15616 31.6567 DUDX -42737.5 -277.949 118003 PRESSURE: 596 -4558.51 -152.439 -43.1236 -152.439 -4637.46 125.9 -43.1236 125.9 -4184.64 GPRESSURE: 596 -4459.57 -173.82 -81.1628 -140.109 -4546.69 113.281 -42.0765 108.005 -4108.25 ENERGY: 596 2878.9858 4055.6767 5894.8416 16.6841 -102561.1149 2655.8756 0.0000 0.0000 0.0000 -87059.0510 0.0000 -87059.0510 -87059.0510 0.0000 -4460.2024 -4371.5003 369451.9076 -4460.2024 -4371.5003 LINE MINIMIZER BRACKET: DX 0.000195693 5.38648e-05 DU -4.15616 0.317642 DUDX -42737.5 -277.949 11454.8 PRESSURE: 597 -4554.58 -151.341 -44.2949 -151.341 -4632.61 126.021 -44.2949 126.021 -4181.49 GPRESSURE: 597 -4460.28 -173.714 -81.7303 -139.82 -4547.68 113.41 -42.1979 108.141 -4108.71 ENERGY: 597 2875.9146 4053.5904 5895.0739 16.7026 -102551.8787 2651.2383 0.0000 0.0000 0.0000 -87059.3589 0.0000 -87059.3589 -87059.3589 0.0000 -4456.2288 -4372.2247 369451.9076 -4456.2288 -4372.2247 LINE MINIMIZER BRACKET: DX 0.000195693 5.38648e-06 DU -4.15616 0.00978007 DUDX -42737.5 -277.949 894.465 PRESSURE: 598 -4554.21 -151.234 -44.4124 -151.234 -4632.15 126.019 -44.4124 126.019 -4181.21 GPRESSURE: 598 -4460.36 -173.707 -81.7867 -139.795 -4547.79 113.409 -42.2103 108.141 -4108.77 ENERGY: 598 2875.6257 4053.3898 5895.0973 16.7045 -102550.9658 2650.7768 0.0000 0.0000 0.0000 -87059.3717 0.0000 -87059.3717 -87059.3717 0.0000 -4455.8563 -4372.3081 369451.9076 -4455.8563 -4372.3081 LINE MINIMIZER BRACKET: DX 5.38648e-07 4.84784e-06 DU -0.00300446 0.0127845 DUDX -277.949 -160.698 894.465 LINE MINIMIZER REDUCING GRADIENT FROM 149747 TO 149.747 PRESSURE: 599 -4545.47 -154.294 -50.7673 -154.294 -4623.45 127.784 -50.7673 127.784 -4175.33 GPRESSURE: 599 -4443.62 -173.068 -85.56 -144.221 -4538.15 115.271 -46.4292 110.741 -4098.12 ENERGY: 599 2870.6393 4049.0603 5892.8658 16.5704 -102616.3586 2676.0957 0.0000 0.0000 0.0000 -87111.1271 0.0000 -87111.1271 -87111.1271 0.0000 -4448.0845 -4359.9639 369451.9076 -4448.0845 -4359.9639 PRESSURE: 600 -4548.01 -157.025 -57.7177 -157.025 -4626.61 129.926 -57.7177 129.926 -4180.3 GPRESSURE: 600 -4427.32 -172.066 -89.3559 -148.202 -4528.89 117.103 -50.7626 113.31 -4088.37 TIMING: 600 CPU: 7.30809, 0.0111393/step Wall: 7.30809, 0.0111393/step, 0.0105204 hours remaining, 3696.484375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 600 2878.8522 4051.4384 5890.8450 16.4492 -102682.0815 2702.9339 0.0000 0.0000 0.0000 -87141.5629 0.0000 -87141.5629 -87141.5629 0.0000 -4451.6405 -4348.1939 369451.9076 -4451.6405 -4348.1939 PRESSURE: 601 -4587.56 -161.522 -73.1918 -161.522 -4668.25 135.578 -73.1918 135.578 -4223.49 GPRESSURE: 601 -4396.66 -168.943 -96.8025 -154.86 -4511 121.112 -59.6762 118.75 -4072.31 ENERGY: 601 2935.2145 4076.3809 5887.4983 16.2438 -102814.9727 2761.3450 0.0000 0.0000 0.0000 -87138.2903 0.0000 -87138.2903 -87138.2903 0.0000 -4493.1027 -4326.6539 369451.9076 -4493.1027 -4326.6539 LINE MINIMIZER BRACKET: DX 0.00041626 0.00083252 DU -30.4358 3.27259 DUDX -98918.7 -47763.5 55842.6 PRESSURE: 602 -4560.51 -159.396 -64.54 -159.396 -4639.92 132.374 -64.54 132.374 -4194.73 GPRESSURE: 602 -4412.77 -170.939 -92.7471 -151.63 -4520.47 118.953 -54.7618 115.821 -4080.36 ENERGY: 602 2898.2336 4059.6173 5889.1792 16.3482 -102743.1781 2729.1182 0.0000 0.0000 0.0000 -87150.6816 0.0000 -87150.6816 -87150.6816 0.0000 -4465.0539 -4337.8684 369451.9076 -4465.0539 -4337.8684 LINE MINIMIZER BRACKET: DX 0.000384607 0.000447913 DU -9.11873 12.3913 DUDX -47763.5 -139.72 55842.6 LINE MINIMIZER REDUCING GRADIENT FROM 154022 TO 154.022 PRESSURE: 603 -4536.49 -157.491 -61.2707 -157.491 -4606.15 131.36 -61.2707 131.36 -4181.09 GPRESSURE: 603 -4421.3 -166.386 -91.2671 -151.048 -4516.42 120.269 -51.7396 119.375 -4088.62 ENERGY: 603 2887.2823 4052.7390 5887.1444 16.3418 -102798.7995 2753.8262 0.0000 0.0000 0.0000 -87201.4658 0.0000 -87201.4658 -87201.4658 0.0000 -4441.2402 -4342.1129 369451.9076 -4441.2402 -4342.1129 PRESSURE: 604 -4523.78 -156.175 -57.8064 -156.175 -4585.56 130.408 -57.8064 130.408 -4178.82 GPRESSURE: 604 -4430.61 -161.92 -89.6213 -150.904 -4512.71 121.218 -48.8132 122.637 -4097.34 ENERGY: 604 2889.7091 4052.8397 5885.4024 16.3488 -102854.8183 2780.0130 0.0000 0.0000 0.0000 -87230.5053 0.0000 -87230.5053 -87230.5053 0.0000 -4429.3886 -4346.8823 369451.9076 -4429.3886 -4346.8823 PRESSURE: 605 -4531.22 -155.707 -50.4811 -155.707 -4584.18 128.208 -50.4811 128.208 -4208.51 GPRESSURE: 605 -4450.65 -153.309 -85.8721 -152.092 -4505.19 122.444 -43.0398 128.644 -4116.82 ENERGY: 605 2937.0394 4074.9943 5882.6458 16.4028 -102967.7954 2837.0205 0.0000 0.0000 0.0000 -87219.6927 0.0000 -87219.6927 -87219.6927 0.0000 -4441.3015 -4357.5551 369451.9076 -4441.3015 -4357.5551 LINE MINIMIZER BRACKET: DX 0.000398481 0.000796961 DU -29.0395 10.8126 DUDX -100398 -44797.7 73060.1 PRESSURE: 606 -4521.42 -155.655 -55.0225 -155.655 -4578.62 129.624 -55.0225 129.624 -4184.92 GPRESSURE: 606 -4438.05 -158.586 -88.2359 -151.163 -4509.79 121.742 -46.5758 124.988 -4104.55 ENERGY: 606 2900.9838 4057.8259 5884.2438 16.3632 -102898.0039 2801.1453 0.0000 0.0000 0.0000 -87237.4420 0.0000 -87237.4420 -87237.4420 0.0000 -4428.3200 -4350.7945 369451.9076 -4428.3200 -4350.7945 LINE MINIMIZER BRACKET: DX 0.000305851 0.00049111 DU -6.93666 17.7493 DUDX -44797.7 -636.306 73060.1 PRESSURE: 607 -4521.63 -155.611 -54.5802 -155.611 -4578.29 129.506 -54.5802 129.506 -4186.53 GPRESSURE: 607 -4439.26 -158.055 -88.0165 -151.231 -4509.37 121.831 -46.2293 125.37 -4105.74 ENERGY: 607 2903.5785 4059.0317 5884.0704 16.3663 -102904.9711 2804.6239 0.0000 0.0000 0.0000 -87237.3003 0.0000 -87237.3003 -87237.3003 0.0000 -4428.8164 -4351.4571 369451.9076 -4428.8164 -4351.4571 LINE MINIMIZER BRACKET: DX 0.000305851 4.9111e-05 DU -6.93666 0.141685 DUDX -44797.7 -636.306 6578.48 PRESSURE: 608 -4521.43 -155.657 -54.9767 -155.657 -4578.57 129.613 -54.9767 129.613 -4185.07 GPRESSURE: 608 -4438.16 -158.539 -88.2113 -151.176 -4509.75 121.752 -46.539 125.027 -4104.66 ENERGY: 608 2901.2334 4057.9414 5884.2263 16.3635 -102898.6974 2801.4921 0.0000 0.0000 0.0000 -87237.4407 0.0000 -87237.4407 -87237.4407 0.0000 -4428.3584 -4350.8579 369451.9076 -4428.3584 -4350.8579 LINE MINIMIZER BRACKET: DX 0.000305851 4.9111e-06 DU -6.93666 0.00122492 DUDX -44797.7 -636.306 83.4919 LINE MINIMIZER REDUCING GRADIENT FROM 141437 TO 141.437 PRESSURE: 609 -4455.54 -151.136 -49.7929 -151.136 -4528.72 127.977 -49.7929 127.977 -4127.29 GPRESSURE: 609 -4415.57 -148.542 -83.1136 -145.329 -4486.15 120.127 -43.5287 126.135 -4086.89 ENERGY: 609 2885.3876 4052.4856 5882.3534 16.2248 -102944.1714 2823.0075 0.0000 0.0000 0.0000 -87284.7123 0.0000 -87284.7123 -87284.7123 0.0000 -4370.5182 -4329.5377 369451.9076 -4370.5182 -4329.5377 PRESSURE: 610 -4400.84 -146.99 -44.8799 -146.99 -4490.04 126.369 -44.8799 126.369 -4079.93 GPRESSURE: 610 -4393.45 -138.492 -78.0101 -139.694 -4462.88 118.264 -40.5834 126.97 -4069.77 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 610 2882.5944 4053.5493 5880.6887 16.0991 -102989.9139 2845.9170 0.0000 0.0000 0.0000 -87311.0654 0.0000 -87311.0654 -87311.0654 0.0000 -4323.6028 -4308.6992 369451.9076 -4323.6028 -4308.6992 PRESSURE: 611 -4326.12 -140.371 -36.2784 -140.371 -4446.5 123.578 -36.2784 123.578 -4015.78 GPRESSURE: 611 -4351.5 -118.612 -68.0538 -129.352 -4417.54 114.23 -35.099 128.224 -4037.01 ENERGY: 611 2916.8222 4075.3588 5877.9660 15.8854 -103082.5310 2896.0897 0.0000 0.0000 0.0000 -87300.4089 0.0000 -87300.4089 -87300.4089 0.0000 -4262.8003 -4268.6850 369451.9076 -4262.8003 -4268.6850 LINE MINIMIZER BRACKET: DX 0.000407656 0.000815313 DU -26.3531 10.6565 DUDX -90578.4 -39234.7 65370.7 PRESSURE: 612 -4367.4 -144.223 -41.5715 -144.223 -4468.34 125.253 -41.5715 125.253 -4051.15 GPRESSURE: 612 -4377.4 -130.986 -74.3552 -135.663 -4445.61 116.789 -38.5776 127.499 -4057.29 ENERGY: 612 2889.1541 4058.6481 5879.5742 16.0131 -103024.4610 2864.0415 0.0000 0.0000 0.0000 -87317.0300 0.0000 -87317.0300 -87317.0300 0.0000 -4295.6308 -4293.4355 369451.9076 -4295.6308 -4293.4355 LINE MINIMIZER BRACKET: DX 0.000305788 0.000509525 DU -5.9646 16.6211 DUDX -39234.7 -334.673 65370.7 PRESSURE: 613 -4362.4 -143.802 -40.9792 -143.802 -4465.34 125.068 -40.9792 125.068 -4046.81 GPRESSURE: 613 -4374.71 -129.751 -73.6858 -135.02 -4442.75 116.532 -38.1897 127.573 -4055.15 ENERGY: 613 2890.9747 4059.8569 5879.3996 15.9994 -103030.1876 2867.1413 0.0000 0.0000 0.0000 -87316.8157 0.0000 -87316.8157 -87316.8157 0.0000 -4291.5189 -4290.8703 369451.9076 -4291.5189 -4290.8703 LINE MINIMIZER BRACKET: DX 0.000305788 5.09525e-05 DU -5.9646 0.214308 DUDX -39234.7 -334.673 6184.3 PRESSURE: 614 -4366.89 -144.18 -41.5135 -144.18 -4468.05 125.241 -41.5135 125.241 -4050.72 GPRESSURE: 614 -4377.13 -130.862 -74.2906 -135.6 -4445.34 116.771 -38.5401 127.515 -4057.09 ENERGY: 614 2889.3268 4058.7644 5879.5566 16.0117 -103025.0431 2864.3504 0.0000 0.0000 0.0000 -87317.0332 0.0000 -87317.0332 -87317.0332 0.0000 -4295.2220 -4293.1888 369451.9076 -4295.2220 -4293.1888 LINE MINIMIZER BRACKET: DX 5.09525e-06 4.58572e-05 DU -0.00323046 0.217538 DUDX -334.673 316.632 6184.3 PRESSURE: 615 -4366.98 -144.185 -41.5221 -144.185 -4468.1 125.243 -41.5221 125.243 -4050.79 GPRESSURE: 615 -4377.18 -130.881 -74.3 -135.609 -4445.39 116.774 -38.5452 127.512 -4057.13 ENERGY: 615 2889.2979 4058.7450 5879.5596 16.0119 -103024.9488 2864.2990 0.0000 0.0000 0.0000 -87317.0355 0.0000 -87317.0355 -87317.0355 0.0000 -4295.2928 -4293.2328 369451.9076 -4295.2928 -4293.2328 LINE MINIMIZER BRACKET: DX 4.24671e-06 8.48537e-07 DU -0.00554071 0.00231025 DUDX -334.673 208.136 316.632 PRESSURE: 616 -4367.02 -144.192 -41.5269 -144.192 -4468.12 125.245 -41.5269 125.245 -4050.83 GPRESSURE: 616 -4377.2 -130.894 -74.3056 -135.617 -4445.41 116.777 -38.5483 127.512 -4057.14 ENERGY: 616 2889.2835 4058.7353 5879.5610 16.0120 -103024.8976 2864.2732 0.0000 0.0000 0.0000 -87317.0326 0.0000 -87317.0326 -87317.0326 0.0000 -4295.3239 -4293.2503 369451.9076 -4295.3239 -4293.2503 LINE MINIMIZER BRACKET: DX 4.24671e-07 8.48537e-07 DU -0.00292013 0.00231025 DUDX 153.892 208.136 316.632 PRESSURE: 617 -4366.98 -144.185 -41.5221 -144.185 -4468.1 125.243 -41.5221 125.243 -4050.79 GPRESSURE: 617 -4377.18 -130.881 -74.3 -135.609 -4445.39 116.774 -38.5452 127.512 -4057.13 ENERGY: 617 2889.2979 4058.7450 5879.5596 16.0119 -103024.9488 2864.2990 0.0000 0.0000 0.0000 -87317.0355 0.0000 -87317.0355 -87317.0355 0.0000 -4295.2928 -4293.2328 369451.9076 -4295.2928 -4293.2328 LINE MINIMIZER REDUCING GRADIENT FROM 164765 TO 164.765 PRESSURE: 618 -4356.77 -156.422 -44.2393 -156.422 -4478.39 120.235 -44.2393 120.235 -4034.2 GPRESSURE: 618 -4373.32 -135.347 -71.4828 -144.748 -4449.42 112.734 -40.8489 125.081 -4047.95 ENERGY: 618 2877.6486 4058.4265 5877.5377 15.9711 -103082.3774 2886.8861 0.0000 0.0000 0.0000 -87365.9073 0.0000 -87365.9073 -87365.9073 0.0000 -4289.7832 -4290.2300 369451.9076 -4289.7832 -4290.2300 PRESSURE: 619 -4358.74 -168.937 -47.2842 -168.937 -4502.39 114.614 -47.2842 114.614 -4029.95 GPRESSURE: 619 -4370.2 -139.6 -68.4872 -153.887 -4453.98 108.368 -43.135 122.357 -4039.3 ENERGY: 619 2883.1490 4063.6219 5875.7368 15.9442 -103140.3079 2911.1501 0.0000 0.0000 0.0000 -87390.7060 0.0000 -87390.7060 -87390.7060 0.0000 -4297.0270 -4287.8263 369451.9076 -4297.0270 -4287.8263 PRESSURE: 620 -4399.36 -194.773 -54.4129 -194.773 -4591.15 101.853 -54.4129 101.853 -4058.55 GPRESSURE: 620 -4365.85 -147.68 -61.9996 -172.244 -4464.65 98.9438 -47.6576 116.315 -4023.57 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 620 2945.5388 4091.1402 5872.7713 15.9337 -103257.7549 2964.9182 0.0000 0.0000 0.0000 -87367.4525 0.0000 -87367.4525 -87367.4525 0.0000 -4349.6874 -4284.6913 369451.9076 -4349.6874 -4284.6913 LINE MINIMIZER BRACKET: DX 0.00037015 0.000740299 DU -24.7987 23.2535 DUDX -99733.5 -34368.8 98156.8 PRESSURE: 621 -4364.5 -175.57 -49.0206 -175.57 -4520.49 111.537 -49.0206 111.537 -4032.62 GPRESSURE: 621 -4368.71 -141.74 -66.8629 -158.652 -4456.69 106.061 -44.3353 120.912 -4034.96 ENERGY: 621 2892.8302 4068.5789 5874.8817 15.9357 -103170.7755 2924.5110 0.0000 0.0000 0.0000 -87394.0381 0.0000 -87394.0381 -87394.0381 0.0000 -4305.8702 -4286.7902 369451.9076 -4305.8702 -4286.7902 LINE MINIMIZER BRACKET: DX 0.000193397 0.000546902 DU -3.33204 26.5855 DUDX -34368.8 -17.2204 98156.8 LINE MINIMIZER REDUCING GRADIENT FROM 141959 TO 141.959 PRESSURE: 622 -4371.19 -173.477 -48.7792 -173.477 -4516 104.522 -48.7792 104.522 -4051.14 GPRESSURE: 622 -4358.64 -134.618 -60.0898 -157.694 -4444.63 105.045 -42.4893 120.025 -4034.68 ENERGY: 622 2891.0211 4065.7429 5872.9105 15.8651 -103228.9152 2943.8700 0.0000 0.0000 0.0000 -87439.5056 0.0000 -87439.5056 -87439.5056 0.0000 -4312.7796 -4279.3193 369451.9076 -4312.7796 -4279.3193 PRESSURE: 623 -4389.25 -170.959 -49.1621 -170.959 -4522.91 97.9453 -49.1621 97.9453 -4080.23 GPRESSURE: 623 -4349.24 -127.279 -53.1996 -156.601 -4432.55 104.246 -40.7751 119.282 -4034.41 ENERGY: 623 2903.5979 4068.3702 5871.1359 15.8036 -103287.3513 2964.7336 0.0000 0.0000 0.0000 -87463.7102 0.0000 -87463.7102 -87463.7102 0.0000 -4330.7975 -4272.0633 369451.9076 -4330.7975 -4272.0633 PRESSURE: 624 -4459.34 -163.531 -51.6251 -163.531 -4570.82 85.3455 -51.6251 85.3455 -4171.17 GPRESSURE: 624 -4332.18 -110.926 -38.9266 -152.882 -4408.33 102.611 -37.5675 117.612 -4034.85 ENERGY: 624 2971.8656 4090.2673 5868.1743 15.7084 -103405.5247 3011.1593 0.0000 0.0000 0.0000 -87448.3499 0.0000 -87448.3499 -87448.3499 0.0000 -4400.4436 -4258.4529 369451.9076 -4400.4436 -4258.4529 LINE MINIMIZER BRACKET: DX 0.00039378 0.000787561 DU -24.2046 15.3603 DUDX -88346.7 -34554.1 73932.4 PRESSURE: 625 -4406.72 -168.807 -49.7363 -168.807 -4533.3 93.8427 -49.7363 93.8427 -4104.62 GPRESSURE: 625 -4343.53 -122.16 -48.7418 -155.511 -4424.83 103.733 -39.7529 118.774 -4034.49 ENERGY: 625 2919.1641 4072.9410 5870.1043 15.7691 -103324.9508 2978.8782 0.0000 0.0000 0.0000 -87468.0942 0.0000 -87468.0942 -87468.0942 0.0000 -4348.2141 -4267.6161 369451.9076 -4348.2141 -4267.6161 LINE MINIMIZER BRACKET: DX 0.000251707 0.000535854 DU -4.38397 19.7443 DUDX -34554.1 -34.1713 73932.4 LINE MINIMIZER REDUCING GRADIENT FROM 125985 TO 125.985 PRESSURE: 626 -4388.69 -160.342 -55.0653 -160.342 -4500.81 96.3892 -55.0653 96.3892 -4079.95 GPRESSURE: 626 -4332.73 -117.888 -52.2854 -154.258 -4420.88 106.42 -45.1207 119.816 -4018.12 ENERGY: 626 2909.9204 4066.3534 5868.5002 15.6129 -103366.1955 2994.9348 0.0000 0.0000 0.0000 -87510.8739 0.0000 -87510.8739 -87510.8739 0.0000 -4323.1476 -4257.2425 369451.9076 -4323.1476 -4257.2425 PRESSURE: 627 -4380.1 -151.227 -60.2682 -151.227 -4479.34 98.9186 -60.2682 98.9186 -4064.35 GPRESSURE: 627 -4322.36 -113.272 -55.5068 -152.629 -4416.89 109.011 -50.2685 120.691 -4002.24 ENERGY: 627 2912.4840 4064.0353 5867.0103 15.4698 -103407.8688 3012.3250 0.0000 0.0000 0.0000 -87536.5444 0.0000 -87536.5444 -87536.5444 0.0000 -4307.9319 -4247.1606 369451.9076 -4307.9319 -4247.1606 PRESSURE: 628 -4389.71 -131.218 -70.6157 -131.218 -4469.35 103.81 -70.6157 103.81 -4059.92 GPRESSURE: 628 -4301.36 -103.084 -61.2485 -148.176 -4408.77 113.936 -60.144 121.96 -3971.4 ENERGY: 628 2952.4522 4072.1767 5864.3719 15.2211 -103491.9401 3051.2345 0.0000 0.0000 0.0000 -87536.4836 0.0000 -87536.4836 -87536.4836 0.0000 -4306.3279 -4227.1759 369451.9076 -4306.3279 -4227.1759 LINE MINIMIZER BRACKET: DX 0.000407563 0.000815127 DU -25.6705 0.0607233 DUDX -83688.1 -41690.6 41417 PRESSURE: 629 -4380.3 -141.528 -65.4628 -141.528 -4468.77 101.327 -65.4628 101.327 -4057.74 GPRESSURE: 629 -4311.77 -108.353 -58.5054 -150.614 -4412.75 111.443 -55.2964 121.335 -3986.76 ENERGY: 629 2926.6741 4065.9723 5865.6367 15.3395 -103449.6390 3031.0451 0.0000 0.0000 0.0000 -87544.9714 0.0000 -87544.9714 -87544.9714 0.0000 -4302.2658 -4237.0918 369451.9076 -4302.2658 -4237.0918 LINE MINIMIZER BRACKET: DX 0.000406836 0.00040829 DU -8.42704 8.48776 DUDX -41690.6 -65.1325 41417 LINE MINIMIZER REDUCING GRADIENT FROM 157676 TO 157.676 PRESSURE: 630 -4372.18 -137.636 -62.4068 -137.636 -4454.31 102.931 -62.4068 102.931 -4045.05 GPRESSURE: 630 -4319.12 -109.292 -58.9871 -147.283 -4418.07 109.502 -56.3272 117.91 -3987.59 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 630 2913.3935 4054.4671 5864.0142 15.3450 -103487.5110 3049.0766 0.0000 0.0000 0.0000 -87591.2147 0.0000 -87591.2147 -87591.2147 0.0000 -4290.5154 -4241.5924 369451.9076 -4290.5154 -4241.5924 PRESSURE: 631 -4376.19 -133.316 -59.676 -133.316 -4452.26 104.259 -59.676 104.259 -4043.97 GPRESSURE: 631 -4327.02 -110.004 -59.2077 -143.78 -4423.4 107.375 -57.0803 114.247 -3989.15 ENERGY: 631 2913.2724 4048.4103 5862.5561 15.3609 -103525.8721 3068.8242 0.0000 0.0000 0.0000 -87617.4482 0.0000 -87617.4482 -87617.4482 0.0000 -4290.8044 -4246.5243 369451.9076 -4290.8044 -4246.5243 PRESSURE: 632 -4419.97 -123.218 -55.0962 -123.218 -4485.01 106.205 -55.0962 106.205 -4076.53 GPRESSURE: 632 -4343.96 -110.387 -58.6258 -135.978 -4433.87 102.663 -57.4747 106.341 -3994.26 ENERGY: 632 2951.7425 4052.9381 5860.1324 15.4251 -103603.9270 3113.6330 0.0000 0.0000 0.0000 -87610.0559 0.0000 -87610.0559 -87610.0559 0.0000 -4327.1703 -4257.3646 369451.9076 -4327.1703 -4257.3646 LINE MINIMIZER BRACKET: DX 0.000357179 0.000714358 DU -26.2335 7.39225 DUDX -101403 -45428.4 66086.1 PRESSURE: 633 -4388.22 -129.441 -57.613 -129.441 -4459.56 105.16 -57.613 105.16 -4051.5 GPRESSURE: 633 -4333.7 -110.34 -59.0945 -140.741 -4427.58 105.52 -57.3751 111.12 -3990.77 ENERGY: 633 2922.7562 4047.5558 5861.4899 15.3819 -103557.3404 3086.2033 0.0000 0.0000 0.0000 -87623.9533 0.0000 -87623.9533 -87623.9533 0.0000 -4299.7595 -4250.6842 369451.9076 -4299.7595 -4250.6842 LINE MINIMIZER BRACKET: DX 0.000290912 0.000423446 DU -6.50512 13.8974 DUDX -45428.4 22.5216 66086.1 LINE MINIMIZER REDUCING GRADIENT FROM 141719 TO 141.719 PRESSURE: 634 -4362.94 -123.817 -52.8459 -123.817 -4443.3 108.204 -52.8459 108.204 -4036.51 GPRESSURE: 634 -4311.54 -103.123 -57.2407 -129.128 -4408.32 104.934 -57.5413 112.631 -3982.34 ENERGY: 634 2913.6558 4037.9674 5859.7216 15.3282 -103595.8776 3102.2226 0.0000 0.0000 0.0000 -87666.9820 0.0000 -87666.9820 -87666.9820 0.0000 -4280.9142 -4234.0667 369451.9076 -4280.9142 -4234.0667 PRESSURE: 635 -4348.76 -117.812 -47.9709 -117.812 -4439.5 110.738 -47.9709 110.738 -4031.77 GPRESSURE: 635 -4290.03 -95.8722 -54.9495 -117.679 -4389.03 104.114 -57.3645 113.918 -3974 ENERGY: 635 2916.3857 4034.8861 5858.1040 15.2830 -103634.8271 3119.8223 0.0000 0.0000 0.0000 -87690.3460 0.0000 -87690.3460 -87690.3460 0.0000 -4273.3422 -4217.6863 369451.9076 -4273.3422 -4217.6863 PRESSURE: 636 -4353.58 -104.685 -38.1974 -104.685 -4468.87 114.731 -38.1974 114.731 -4052.55 GPRESSURE: 636 -4248.86 -81.4659 -49.1202 -95.6405 -4350.37 102.179 -56.1249 116.156 -3956.78 ENERGY: 636 2956.4013 4047.9283 5855.3821 15.2177 -103713.7710 3159.8705 0.0000 0.0000 0.0000 -87678.9710 0.0000 -87678.9710 -87678.9710 0.0000 -4291.6671 -4185.3339 369451.9076 -4291.6671 -4185.3339 LINE MINIMIZER BRACKET: DX 0.000373186 0.000746372 DU -23.3641 11.375 DUDX -88662.2 -36354.1 66139.6 PRESSURE: 637 -4345.49 -113.425 -44.5958 -113.425 -4444.36 112.251 -44.5958 112.251 -4034.42 GPRESSURE: 637 -4275.32 -90.8266 -53.1601 -109.835 -4375.51 103.427 -57.1454 114.705 -3967.99 ENERGY: 637 2925.2714 4036.5946 5857.0636 15.2562 -103662.5193 3133.1857 0.0000 0.0000 0.0000 -87695.1478 0.0000 -87695.1478 -87695.1478 0.0000 -4274.7571 -4206.2717 369451.9076 -4274.7571 -4206.2717 LINE MINIMIZER BRACKET: DX 0.000262952 0.000483421 DU -4.8018 16.1768 DUDX -36354.1 70.5736 66139.6 LINE MINIMIZER REDUCING GRADIENT FROM 123277 TO 123.277 PRESSURE: 638 -4349.02 -121.061 -48.2465 -121.061 -4453.26 117.493 -48.2465 117.493 -4037.31 GPRESSURE: 638 -4277.4 -98.6132 -55.7716 -116.255 -4385.17 105.294 -63.0831 119.472 -3966.74 ENERGY: 638 2919.0015 4034.4125 5855.3010 15.2525 -103704.2875 3146.7468 0.0000 0.0000 0.0000 -87733.5733 0.0000 -87733.5733 -87733.5733 0.0000 -4279.8628 -4209.7716 369451.9076 -4279.8628 -4209.7716 PRESSURE: 639 -4363.78 -128.079 -52.5414 -128.079 -4472.4 122.949 -52.5414 122.949 -4049.58 GPRESSURE: 639 -4280.64 -106.327 -58.312 -122.646 -4395.48 106.901 -69.1529 123.977 -3965.89 ENERGY: 639 2924.9992 4038.2870 5853.8263 15.2573 -103746.5346 3161.6280 0.0000 0.0000 0.0000 -87752.5368 0.0000 -87752.5368 -87752.5368 0.0000 -4295.2543 -4214.0014 369451.9076 -4295.2543 -4214.0014 PRESSURE: 640 -4426.67 -139.192 -63.2435 -139.192 -4541.02 134.541 -63.2435 134.541 -4102.95 GPRESSURE: 640 -4290.07 -120.821 -63.3864 -134.636 -4417.34 109.433 -81.723 132.279 -3966.12 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 640 2975.5240 4063.8298 5851.7415 15.2922 -103832.4152 3195.4500 0.0000 0.0000 0.0000 -87730.5776 0.0000 -87730.5776 -87730.5776 0.0000 -4356.8812 -4224.5067 369451.9076 -4356.8812 -4224.5067 LINE MINIMIZER BRACKET: DX 0.000391386 0.000782771 DU -18.9635 21.9592 DUDX -73690.7 -23195.2 80614.3 PRESSURE: 641 -4374.21 -130.902 -54.8069 -130.902 -4484.34 125.526 -54.8069 125.526 -4058.41 GPRESSURE: 641 -4282.53 -109.658 -59.5477 -125.4 -4400.24 107.588 -72.0425 125.967 -3965.83 ENERGY: 641 2931.8573 4042.0109 5853.2539 15.2622 -103765.8605 3168.8036 0.0000 0.0000 0.0000 -87754.6727 0.0000 -87754.6727 -87754.6727 0.0000 -4305.6547 -4216.1990 369451.9076 -4305.6547 -4216.1990 LINE MINIMIZER BRACKET: DX 0.000177143 0.000605629 DU -2.1359 24.0951 DUDX -23195.2 -32.3141 80614.3 LINE MINIMIZER REDUCING GRADIENT FROM 105345 TO 105.345 PRESSURE: 642 -4361.27 -123.711 -56.3208 -123.711 -4451.24 122.626 -56.3208 122.626 -4067.94 GPRESSURE: 642 -4280.36 -105.703 -56.2609 -120.428 -4390.88 103.625 -69.7481 123.069 -3977.97 ENERGY: 642 2925.1723 4041.4274 5851.9117 15.3246 -103802.2254 3178.8503 0.0000 0.0000 0.0000 -87789.5392 0.0000 -87789.5392 -87789.5392 0.0000 -4293.4803 -4216.4009 369451.9076 -4293.4803 -4216.4009 PRESSURE: 643 -4357.8 -116.207 -58.3504 -116.207 -4426.58 119.725 -58.3504 119.725 -4085.68 GPRESSURE: 643 -4279.22 -101.484 -52.8153 -115.286 -4381.9 99.5464 -67.3977 120.056 -3990.65 ENERGY: 643 2929.6791 4045.9916 5850.7637 15.3969 -103838.9730 3190.0107 0.0000 0.0000 0.0000 -87807.1309 0.0000 -87807.1309 -87807.1309 0.0000 -4290.0175 -4217.2574 369451.9076 -4290.0175 -4217.2574 PRESSURE: 644 -4378.35 -100.111 -64.2415 -100.111 -4402.64 114.288 -64.2415 114.288 -4145.54 GPRESSURE: 644 -4279.27 -92.0413 -45.6706 -104.287 -4364.99 91.4197 -62.7859 114.03 -4017.38 ENERGY: 644 2972.2304 4070.4014 5849.0526 15.5724 -103913.3096 3215.7557 0.0000 0.0000 0.0000 -87790.2972 0.0000 -87790.2972 -87790.2972 0.0000 -4308.8455 -4220.5499 369451.9076 -4308.8455 -4220.5499 LINE MINIMIZER BRACKET: DX 0.000412895 0.000825789 DU -17.5917 16.8337 DUDX -63304.2 -21349.4 62403.7 PRESSURE: 645 -4359.55 -112.279 -59.6625 -112.279 -4417.22 118.287 -59.6625 118.287 -4097.97 GPRESSURE: 645 -4278.91 -99.2458 -51.0532 -112.614 -4377.44 97.4645 -66.2491 118.51 -3997.4 ENERGY: 645 2936.3052 4050.3058 5850.2519 15.4379 -103857.8926 3196.1569 0.0000 0.0000 0.0000 -87809.4350 0.0000 -87809.4350 -87809.4350 0.0000 -4291.5817 -4217.9155 369451.9076 -4291.5817 -4217.9155 LINE MINIMIZER BRACKET: DX 0.000211218 0.000614571 DU -2.3041 19.1378 DUDX -21349.4 87.1783 62403.7 LINE MINIMIZER REDUCING GRADIENT FROM 115795 TO 115.795 PRESSURE: 646 -4343.6 -107.251 -63.8182 -107.251 -4397.11 114.495 -63.8182 114.495 -4067.38 GPRESSURE: 646 -4282.42 -97.9177 -50.8627 -110.192 -4375.05 92.9137 -65.0884 115.942 -3986.31 ENERGY: 646 2928.0765 4051.9632 5848.9150 15.3698 -103895.7909 3204.6317 0.0000 0.0000 0.0000 -87846.8346 0.0000 -87846.8346 -87846.8346 0.0000 -4269.3627 -4214.5931 369451.9076 -4269.3627 -4214.5931 PRESSURE: 647 -4336.54 -101.675 -68.2816 -101.675 -4385.97 110.558 -68.2816 110.558 -4045.18 GPRESSURE: 647 -4285.95 -96.3497 -50.5243 -107.563 -4372.52 88.3026 -63.9454 113.282 -3975.35 ENERGY: 647 2929.0770 4057.6023 5847.7450 15.3128 -103933.9874 3214.3767 0.0000 0.0000 0.0000 -87869.8736 0.0000 -87869.8736 -87869.8736 0.0000 -4255.8971 -4211.2722 369451.9076 -4255.8971 -4211.2722 PRESSURE: 648 -4349.02 -88.9279 -77.9531 -88.9279 -4391.33 101.967 -77.9531 101.967 -4026.17 GPRESSURE: 648 -4293.08 -92.612 -49.3165 -101.754 -4367.56 78.6565 -61.5903 107.382 -3953.97 ENERGY: 648 2959.1881 4080.6327 5845.8987 15.2303 -104011.5783 3237.7660 0.0000 0.0000 0.0000 -87872.8625 0.0000 -87872.8625 -87872.8625 0.0000 -4255.5039 -4204.8732 369451.9076 -4255.5039 -4204.8732 PRESSURE: 649 -4478.86 -56.1533 -99.2955 -56.1533 -4511.87 82.4646 -99.2955 82.4646 -4088.44 GPRESSURE: 649 -4306.82 -82.0905 -44.5163 -87.3204 -4355.92 58.4263 -55.9994 93.745 -3911.79 ENERGY: 649 3135.8693 4172.4705 5844.1416 15.1872 -104170.8041 3300.9448 0.0000 0.0000 0.0000 -87702.1908 0.0000 -87702.1908 -87702.1908 0.0000 -4359.7237 -4191.5099 369451.9076 -4359.7237 -4191.5099 LINE MINIMIZER BRACKET: DX 0.000768704 0.00153741 DU -2.9889 170.672 DUDX -41333.8 34002.3 189353 PRESSURE: 650 -4339.04 -94.9006 -73.5294 -94.9006 -4384.33 105.896 -73.5294 105.896 -4030.57 GPRESSURE: 650 -4289.86 -94.3808 -49.9733 -104.44 -4369.75 83.0002 -62.6907 110.082 -3963.53 TIMING: 650 CPU: 7.86371, 0.0111124/step Wall: 7.86371, 0.0111124/step, 0.0103407 hours remaining, 3696.484375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 650 2940.9999 4068.3775 5846.6464 15.2622 -103976.5706 3226.6198 0.0000 0.0000 0.0000 -87878.6649 0.0000 -87878.6649 -87878.6649 0.0000 -4251.3125 -4207.7162 369451.9076 -4251.3125 -4207.7162 LINE MINIMIZER BRACKET: DX 0.000423793 0.000344911 DU -8.79125 5.80235 DUDX -41333.8 60.1495 34002.3 LINE MINIMIZER REDUCING GRADIENT FROM 123992 TO 123.992 PRESSURE: 651 -4324.89 -90.6965 -65.8883 -90.6965 -4413.38 107.554 -65.8883 107.554 -4012.3 GPRESSURE: 651 -4290.19 -97.8567 -48.5439 -102.351 -4380.4 78.6966 -62.8853 111.437 -3964.44 ENERGY: 651 2935.5985 4075.2696 5844.4440 15.1969 -104058.2512 3244.9195 0.0000 0.0000 0.0000 -87942.8227 0.0000 -87942.8227 -87942.8227 0.0000 -4250.1922 -4211.6758 369451.9076 -4250.1922 -4211.6758 PRESSURE: 652 -4348.85 -85.6846 -58.5231 -85.6846 -4479.81 109.424 -58.5231 109.424 -4028.01 GPRESSURE: 652 -4290.98 -100.235 -46.9437 -99.1576 -4389.93 74.3062 -63.0621 112.644 -3965.42 ENERGY: 652 2965.9328 4095.2109 5842.9266 15.1664 -104141.4564 3268.9846 0.0000 0.0000 0.0000 -87953.2352 0.0000 -87953.2352 -87953.2352 0.0000 -4285.5566 -4215.4449 369451.9076 -4285.5566 -4215.4449 PRESSURE: 653 -4510.56 -74.1139 -45.5234 -74.1139 -4723.67 113.794 -45.5234 113.794 -4160.21 GPRESSURE: 653 -4293.49 -102.363 -43.5093 -90.3689 -4404.7 65.0225 -63.8302 114.205 -3965.93 ENERGY: 653 3133.4033 4174.0712 5841.9688 15.2171 -104312.3672 3335.4553 0.0000 0.0000 0.0000 -87812.2515 0.0000 -87812.2515 -87812.2515 0.0000 -4464.8123 -4221.3714 369451.9076 -4464.8123 -4221.3714 LINE MINIMIZER BRACKET: DX 0.000733573 0.00146715 DU -10.4125 140.984 DUDX -50742.9 22477 169925 PRESSURE: 654 -4337.47 -87.3447 -60.7387 -87.3447 -4455.54 108.848 -60.7387 108.848 -4019.58 GPRESSURE: 654 -4290.7 -99.6619 -47.4501 -100.294 -4387.18 75.6836 -63.0019 112.319 -3965.12 ENERGY: 654 2952.8515 4087.7140 5843.3181 15.1720 -104115.8074 3260.9831 0.0000 0.0000 0.0000 -87955.7688 0.0000 -87955.7688 -87955.7688 0.0000 -4270.8658 -4214.3352 369451.9076 -4270.8658 -4214.3352 LINE MINIMIZER BRACKET: DX 0.000508758 0.000224815 DU -12.9461 2.53357 DUDX -50742.9 23.7643 22477 LINE MINIMIZER REDUCING GRADIENT FROM 146371 TO 146.371 PRESSURE: 655 -4312.19 -84.6401 -42.3523 -84.6401 -4427.18 96.8283 -42.3523 96.8283 -4019.4 GPRESSURE: 655 -4267.3 -92.699 -37.9128 -89.8637 -4354.45 64.4011 -57.1221 105.164 -3973.15 ENERGY: 655 2942.5492 4090.5132 5840.7552 14.9392 -104191.7500 3283.8064 0.0000 0.0000 0.0000 -88019.1868 0.0000 -88019.1868 -88019.1868 0.0000 -4252.9214 -4198.2989 369451.9076 -4252.9214 -4198.2989 PRESSURE: 656 -4332.48 -81.7007 -26.5382 -81.7007 -4441.21 84.904 -26.5382 84.904 -4061.51 GPRESSURE: 656 -4245.17 -85.1274 -28.0152 -78.9997 -4320.83 52.7496 -50.8416 97.7878 -3980.22 ENERGY: 656 2977.1180 4111.0267 5838.7201 14.7515 -104269.5861 3313.7107 0.0000 0.0000 0.0000 -88014.2591 0.0000 -88014.2591 -88014.2591 0.0000 -4278.4009 -4182.0717 369451.9076 -4278.4009 -4182.0717 LINE MINIMIZER BRACKET: DX 0.00066776 0.00066776 DU -63.418 4.9277 DUDX -146371 -43818.6 58403.9 PRESSURE: 657 -4315.19 -83.4552 -35.3093 -83.4552 -4427.97 91.6575 -35.3093 91.6575 -4032.21 GPRESSURE: 657 -4257.56 -89.5676 -33.7599 -85.3018 -4340.15 59.406 -54.518 101.985 -3976.26 ENERGY: 657 2951.8793 4097.1242 5839.8189 14.8533 -104224.7611 3295.7175 0.0000 0.0000 0.0000 -88025.3678 0.0000 -88025.3678 -88025.3678 0.0000 -4258.4583 -4191.3247 369451.9076 -4258.4583 -4191.3247 LINE MINIMIZER BRACKET: DX 0.000285756 0.000382004 DU -6.18102 11.1087 DUDX -43818.6 -69.8603 58403.9 LINE MINIMIZER REDUCING GRADIENT FROM 122236 TO 122.236 PRESSURE: 658 -4314.72 -94.2521 -39.5625 -94.2521 -4404.73 87.2939 -39.5625 87.2939 -4002.35 GPRESSURE: 658 -4274.54 -98.9702 -35.0132 -94.9792 -4351.31 59.3801 -55.4419 100.766 -3967.42 ENERGY: 658 2937.3865 4091.7901 5838.5291 14.7162 -104249.0339 3305.9138 0.0000 0.0000 0.0000 -88060.6983 0.0000 -88060.6983 -88060.6983 0.0000 -4240.6017 -4197.7583 369451.9076 -4240.6017 -4197.7583 PRESSURE: 659 -4323.93 -104.918 -44.4456 -104.918 -4391.04 82.7853 -44.4456 82.7853 -3982.29 GPRESSURE: 659 -4291.64 -108.278 -36.1541 -104.795 -4362.71 59.2267 -56.2973 99.36 -3958.79 ENERGY: 659 2935.0933 4090.6861 5837.4347 14.5925 -104273.7567 3317.5405 0.0000 0.0000 0.0000 -88078.4096 0.0000 -88078.4096 -88078.4096 0.0000 -4232.4212 -4204.3799 369451.9076 -4232.4212 -4204.3799 PRESSURE: 660 -4371.3 -125.992 -55.7379 -125.992 -4392.17 73.3325 -55.7379 73.3325 -3970.94 GPRESSURE: 660 -4326.26 -126.601 -37.8089 -124.777 -4385.88 58.5677 -57.5788 95.9449 -3941.74 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 660 2966.3910 4101.8463 5835.8260 14.3852 -104324.4320 3345.2187 0.0000 0.0000 0.0000 -88060.7648 0.0000 -88060.7648 -88060.7648 0.0000 -4244.8039 -4217.9617 369451.9076 -4244.8039 -4217.9617 LINE MINIMIZER BRACKET: DX 0.000361471 0.000722941 DU -17.7113 17.6448 DUDX -73351.2 -24471.2 73615.3 PRESSURE: 661 -4332.11 -110.199 -47.0747 -110.199 -4387.66 80.5017 -47.0747 80.5017 -3975.86 GPRESSURE: 661 -4300.18 -112.885 -36.6355 -109.736 -4368.37 59.1373 -56.6599 98.6081 -3954.51 ENERGY: 661 2938.4681 4091.7765 5836.9599 14.5356 -104286.2336 3323.9087 0.0000 0.0000 0.0000 -88080.5848 0.0000 -88080.5848 -88080.5848 0.0000 -4231.8757 -4207.6862 369451.9076 -4231.8757 -4207.6862 LINE MINIMIZER BRACKET: DX 0.000180973 0.000541968 DU -2.1752 19.82 DUDX -24471.2 27.7044 73615.3 LINE MINIMIZER REDUCING GRADIENT FROM 100065 TO 100.065 PRESSURE: 662 -4302.78 -103.999 -49.6038 -103.999 -4360.12 79.8709 -49.6038 79.8709 -3961.34 GPRESSURE: 662 -4286.88 -107.682 -37.3959 -104.646 -4364.51 62.5861 -56.4711 99.8278 -3952.48 ENERGY: 662 2929.1608 4080.2123 5835.8765 14.5029 -104304.0790 3331.7113 0.0000 0.0000 0.0000 -88112.6152 0.0000 -88112.6152 -88112.6152 0.0000 -4208.0802 -4201.2904 369451.9076 -4208.0802 -4201.2904 PRESSURE: 663 -4281.07 -97.5976 -52.163 -97.5976 -4341.27 78.7938 -52.163 78.7938 -3954.3 GPRESSURE: 663 -4274.13 -102.309 -38.0135 -99.4629 -4360.66 65.8659 -56.272 100.845 -3950.82 ENERGY: 663 2928.9154 4072.7735 5834.9263 14.4768 -104322.3864 3340.6295 0.0000 0.0000 0.0000 -88130.6648 0.0000 -88130.6648 -88130.6648 0.0000 -4192.2125 -4195.2067 369451.9076 -4192.2125 -4195.2067 PRESSURE: 664 -4259.82 -84.3091 -57.9873 -84.3091 -4329.13 75.5116 -57.9873 75.5116 -3962.33 GPRESSURE: 664 -4249.51 -90.9667 -39.4632 -88.5727 -4352.41 72.2162 -56.5358 102.576 -3948.32 ENERGY: 664 2956.0970 4070.2016 5833.4111 14.4443 -104359.9587 3361.9111 0.0000 0.0000 0.0000 -88123.8937 0.0000 -88123.8937 -88123.8937 0.0000 -4183.7610 -4183.4113 369451.9076 -4183.7610 -4183.4113 LINE MINIMIZER BRACKET: DX 0.00039006 0.000780121 DU -18.0496 6.77111 DUDX -64084 -27776.6 45782.7 PRESSURE: 665 -4269.49 -92.5966 -54.2925 -92.5966 -4332.61 77.7612 -54.2925 77.7612 -3953.95 GPRESSURE: 665 -4264.61 -98.0845 -38.5522 -95.3967 -4357.6 68.3533 -56.2851 101.58 -3949.81 ENERGY: 665 2934.8802 4069.8708 5834.2895 14.4613 -104336.5617 3348.1880 0.0000 0.0000 0.0000 -88134.8719 0.0000 -88134.8719 -88134.8719 0.0000 -4185.3490 -4190.6735 369451.9076 -4185.3490 -4190.6735 LINE MINIMIZER BRACKET: DX 0.000297194 0.000482927 DU -4.20709 10.9782 DUDX -27776.6 97.5485 45782.7 LINE MINIMIZER REDUCING GRADIENT FROM 112290 TO 112.29 PRESSURE: 666 -4280.72 -94.8714 -49.4797 -94.8714 -4346.12 76.7672 -49.4797 76.7672 -3958.68 GPRESSURE: 666 -4266.87 -97.4342 -38.8354 -94.4139 -4355.75 66.6385 -56.8144 99.9101 -3944.85 ENERGY: 666 2932.7970 4061.1230 5833.1537 14.4200 -104366.6708 3355.8733 0.0000 0.0000 0.0000 -88169.3038 0.0000 -88169.3038 -88169.3038 0.0000 -4195.1763 -4189.1565 369451.9076 -4195.1763 -4189.1565 PRESSURE: 667 -4300.47 -96.96 -45.2813 -96.96 -4367.95 75.7272 -45.2813 75.7272 -3971.37 GPRESSURE: 667 -4269.38 -96.66 -39.2597 -93.2161 -4353.51 64.9096 -57.4913 98.1963 -3940.07 ENERGY: 667 2938.0541 4056.2178 5832.1592 14.3874 -104397.1844 3364.7888 0.0000 0.0000 0.0000 -88191.5772 0.0000 -88191.5772 -88191.5772 0.0000 -4213.2637 -4187.6526 369451.9076 -4213.2637 -4187.6526 PRESSURE: 668 -4365.63 -100.205 -38.4891 -100.205 -4436.56 73.6161 -38.4891 73.6161 -4019.77 GPRESSURE: 668 -4275.26 -94.3607 -40.2448 -89.7814 -4347.89 61.5888 -59.0937 94.7706 -3930.19 ENERGY: 668 2970.8479 4057.8629 5830.5889 14.3489 -104459.2790 3386.4264 0.0000 0.0000 0.0000 -88199.2040 0.0000 -88199.2040 -88199.2040 0.0000 -4273.9862 -4184.4488 369451.9076 -4273.9862 -4184.4488 PRESSURE: 669 -4598.12 -104.507 -32.3281 -104.507 -4672.22 68.8357 -32.3281 68.8357 -4209.56 GPRESSURE: 669 -4289.69 -88.0193 -43.8027 -80.0706 -4330.52 55.3276 -64.1812 87.7643 -3909.62 ENERGY: 669 3128.0630 4106.4873 5829.0670 14.3810 -104588.0484 3445.8935 0.0000 0.0000 0.0000 -88064.1567 0.0000 -88064.1567 -88064.1567 0.0000 -4493.3036 -4176.6119 369451.9076 -4493.3036 -4176.6119 LINE MINIMIZER BRACKET: DX 0.000720011 0.00144002 DU -7.62677 135.047 DUDX -44680.3 23793.1 164695 PRESSURE: 670 -4339.28 -99.1959 -40.5718 -99.1959 -4409.11 74.4134 -40.5718 74.4134 -3999.57 GPRESSURE: 670 -4273.16 -95.2459 -39.8594 -91.1015 -4350.06 62.7801 -58.4801 96.0089 -3933.68 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 670 2956.1150 4055.5719 5831.0696 14.3582 -104437.6717 3378.3553 0.0000 0.0000 0.0000 -88202.2018 0.0000 -88202.2018 -88202.2018 0.0000 -4249.3205 -4185.6358 369451.9076 -4249.3205 -4185.6358 LINE MINIMIZER BRACKET: DX 0.000470906 0.000249105 DU -10.6246 2.99779 DUDX -44680.3 -14.2215 23793.1 LINE MINIMIZER REDUCING GRADIENT FROM 102246 TO 102.246 PRESSURE: 671 -4388.8 -117.707 -42.4367 -117.707 -4454.45 86.1873 -42.4367 86.1873 -4007.1 GPRESSURE: 671 -4298.06 -102.653 -47.0494 -100.808 -4359.78 66.8791 -66.0121 101.176 -3925.08 ENERGY: 671 2967.0896 4048.1963 5829.2522 14.3095 -104501.7565 3392.7418 0.0000 0.0000 0.0000 -88250.1671 0.0000 -88250.1671 -88250.1671 0.0000 -4283.4485 -4194.3071 369451.9076 -4283.4485 -4194.3071 PRESSURE: 672 -4470.19 -137.728 -47.3638 -137.728 -4532.87 96.1034 -47.3638 96.1034 -4046.94 GPRESSURE: 672 -4323.81 -110.161 -54.0461 -110.784 -4369 70.5546 -73.0139 105.677 -3918.73 ENERGY: 672 3015.6959 4056.0953 5827.9971 14.3002 -104567.5420 3411.7456 0.0000 0.0000 0.0000 -88241.7079 0.0000 -88241.7079 -88241.7079 0.0000 -4350.0004 -4203.8493 369451.9076 -4350.0004 -4203.8493 LINE MINIMIZER BRACKET: DX 0.000745196 0.000745196 DU -47.9653 8.45915 DUDX -102246 -26798.4 49971.9 PRESSURE: 673 -4413.65 -124.597 -43.8499 -124.597 -4478.25 89.9905 -43.8499 89.9905 -4017.37 GPRESSURE: 673 -4306.91 -105.309 -49.5676 -104.308 -4363.1 68.3279 -68.5678 102.94 -3922.56 ENERGY: 673 2979.8137 4049.2485 5828.7483 14.3017 -104524.6246 3398.8804 0.0000 0.0000 0.0000 -88253.6321 0.0000 -88253.6321 -88253.6321 0.0000 -4303.0873 -4197.5218 369451.9076 -4303.0873 -4197.5218 LINE MINIMIZER BRACKET: DX 0.000261731 0.000483465 DU -3.465 11.9242 DUDX -26798.4 10.9667 49971.9 LINE MINIMIZER REDUCING GRADIENT FROM 107584 TO 107.584 PRESSURE: 674 -4390.82 -118.575 -46.7982 -118.575 -4455.6 91.0665 -46.7982 91.0665 -4018.26 GPRESSURE: 674 -4298.7 -96.645 -48.8727 -96.8558 -4352.86 71.1404 -68.6218 105.269 -3934.19 ENERGY: 674 2971.7711 4045.2587 5827.7768 14.3241 -104549.0067 3404.1593 0.0000 0.0000 0.0000 -88285.7167 0.0000 -88285.7167 -88285.7167 0.0000 -4288.2264 -4195.2503 369451.9076 -4288.2264 -4195.2503 PRESSURE: 675 -4376.5 -112.625 -50.1664 -112.625 -4441.1 92.1513 -50.1664 92.1513 -4026.73 GPRESSURE: 675 -4290.6 -87.9589 -48.25 -89.4128 -4342.49 73.9552 -68.6894 107.511 -3945.96 ENERGY: 675 2972.0589 4044.9244 5826.9366 14.3567 -104573.5569 3410.6258 0.0000 0.0000 0.0000 -88304.6545 0.0000 -88304.6545 -88304.6545 0.0000 -4281.4432 -4193.0157 369451.9076 -4281.4432 -4193.0157 PRESSURE: 676 -4374.23 -100.532 -58.2924 -100.532 -4436.54 94.2534 -58.2924 94.2534 -4067.37 GPRESSURE: 676 -4275.47 -70.1592 -47.2892 -74.124 -4321.3 79.527 -69.0183 111.676 -3970.89 ENERGY: 676 2998.2773 4054.9131 5825.6441 14.4521 -104623.7792 3427.2201 0.0000 0.0000 0.0000 -88303.2726 0.0000 -88303.2726 -88303.2726 0.0000 -4292.7142 -4189.2193 369451.9076 -4292.7142 -4189.2193 LINE MINIMIZER BRACKET: DX 0.000356582 0.000713165 DU -18.9379 1.38196 DUDX -71375.2 -34901.2 39049.2 PRESSURE: 677 -4370.96 -106.932 -53.8102 -106.932 -4434.83 93.1497 -53.8102 93.1497 -4042.1 GPRESSURE: 677 -4283.18 -79.6086 -47.7692 -82.2344 -4332.49 76.584 -68.8388 109.525 -3957.59 ENERGY: 677 2980.1598 4047.9098 5826.2605 14.3969 -104597.1366 3417.8694 0.0000 0.0000 0.0000 -88310.5402 0.0000 -88310.5402 -88310.5402 0.0000 -4282.6319 -4191.0888 369451.9076 -4282.6319 -4191.0888 LINE MINIMIZER BRACKET: DX 0.000337826 0.000375339 DU -5.88573 7.26768 DUDX -34901.2 -54.6657 39049.2 LINE MINIMIZER REDUCING GRADIENT FROM 127733 TO 127.733 PRESSURE: 678 -4366.39 -103.004 -57.1139 -103.004 -4417.52 91.3872 -57.1139 91.3872 -4025.04 GPRESSURE: 678 -4296.43 -79.7974 -45.5927 -81.983 -4335.51 78.365 -66.8258 107.741 -3955.94 ENERGY: 678 2966.9518 4046.0274 5825.1549 14.3789 -104621.8246 3423.8831 0.0000 0.0000 0.0000 -88345.4286 0.0000 -88345.4286 -88345.4286 0.0000 -4269.6512 -4195.9606 369451.9076 -4269.6512 -4195.9606 PRESSURE: 679 -4371.68 -99.3852 -60.6106 -99.3852 -4410.28 89.7662 -60.6106 89.7662 -4016.77 GPRESSURE: 679 -4309.58 -79.8566 -43.5506 -81.6019 -4338.37 80.1328 -64.8906 105.959 -3954.4 ENERGY: 679 2962.6055 4047.2184 5824.1537 14.3709 -104647.0746 3431.3389 0.0000 0.0000 0.0000 -88367.3873 0.0000 -88367.3873 -88367.3873 0.0000 -4266.2415 -4200.7871 369451.9076 -4266.2415 -4200.7871 PRESSURE: 680 -4410.95 -93.2477 -68.2462 -93.2477 -4424.3 87.0426 -68.2462 87.0426 -4025.68 GPRESSURE: 680 -4334.62 -79.68 -39.9524 -80.5907 -4341.94 83.7294 -61.4217 102.47 -3950.76 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 680 2980.7577 4058.7479 5822.4756 14.3856 -104698.2514 3450.7224 0.0000 0.0000 0.0000 -88371.1623 0.0000 -88371.1623 -88371.1623 0.0000 -4286.9768 -4209.1097 369451.9076 -4286.9768 -4209.1097 PRESSURE: 681 -4606.03 -84.2887 -85.5835 -84.2887 -4569.83 83.6465 -85.5835 83.6465 -4146.48 GPRESSURE: 681 -4380.71 -76.7244 -34.7504 -76.0148 -4343.7 91.1462 -56.1991 95.7918 -3942.34 ENERGY: 681 3126.7156 4118.2363 5820.4864 14.5413 -104806.1668 3508.6191 0.0000 0.0000 0.0000 -88217.5681 0.0000 -88217.5681 -88217.5681 0.0000 -4440.7822 -4222.2512 369451.9076 -4440.7822 -4222.2512 LINE MINIMIZER BRACKET: DX 0.000647492 0.00129498 DU -3.77504 153.594 DUDX -47003.8 34830.7 203620 PRESSURE: 682 -4389.41 -95.7571 -64.8471 -95.7571 -4413.66 88.0928 -64.8471 88.0928 -4017.69 GPRESSURE: 682 -4324.08 -79.8675 -41.3792 -81.1349 -4340.79 82.1471 -62.8062 103.919 -3952.39 ENERGY: 682 2968.5758 4052.3211 5823.1405 14.3743 -104676.2008 3441.6765 0.0000 0.0000 0.0000 -88376.1126 0.0000 -88376.1126 -88376.1126 0.0000 -4273.5858 -4205.7524 369451.9076 -4273.5858 -4205.7524 LINE MINIMIZER BRACKET: DX 0.000370167 0.000277325 DU -8.7253 4.95026 DUDX -47003.8 -381.165 34830.7 PRESSURE: 683 -4391.25 -95.4853 -65.1769 -95.4853 -4414.41 87.9818 -65.1769 87.9818 -4018.22 GPRESSURE: 683 -4325.15 -79.8438 -41.2283 -81.0735 -4340.94 82.3025 -62.659 103.773 -3952.24 ENERGY: 683 2969.4958 4052.8636 5823.0703 14.3751 -104678.4035 3442.5304 0.0000 0.0000 0.0000 -88376.0683 0.0000 -88376.0683 -88376.0683 0.0000 -4274.6280 -4206.1096 369451.9076 -4274.6280 -4206.1096 LINE MINIMIZER BRACKET: DX 0.000370167 2.77325e-05 DU -8.7253 0.0442192 DUDX -47003.8 -381.165 3127.63 PRESSURE: 684 -4389.59 -95.7283 -64.8849 -95.7283 -4413.73 88.0813 -64.8849 88.0813 -4017.73 GPRESSURE: 684 -4324.18 -79.8641 -41.3686 -81.1274 -4340.81 82.1624 -62.797 103.904 -3952.37 ENERGY: 684 2968.6649 4052.3744 5823.1334 14.3744 -104676.4175 3441.7614 0.0000 0.0000 0.0000 -88376.1091 0.0000 -88376.1091 -88376.1091 0.0000 -4273.6834 -4205.7848 369451.9076 -4273.6834 -4205.7848 LINE MINIMIZER BRACKET: DX 0.000370167 2.77325e-06 DU -8.7253 0.00347619 DUDX -47003.8 -381.165 -30.4084 PRESSURE: 685 -4389.41 -95.7571 -64.8471 -95.7571 -4413.66 88.0928 -64.8471 88.0928 -4017.69 GPRESSURE: 685 -4324.08 -79.8675 -41.3792 -81.1349 -4340.79 82.1471 -62.8062 103.919 -3952.39 ENERGY: 685 2968.5758 4052.3211 5823.1405 14.3743 -104676.2008 3441.6765 0.0000 0.0000 0.0000 -88376.1125 0.0000 -88376.1125 -88376.1125 0.0000 -4273.5858 -4205.7524 369451.9076 -4273.5858 -4205.7524 LINE MINIMIZER REDUCING GRADIENT FROM 107398 TO 107.398 PRESSURE: 686 -4379.9 -76.4256 -68.7696 -76.4256 -4402.76 92.34 -68.7696 92.34 -3984.16 GPRESSURE: 686 -4321.26 -72.6908 -43.5614 -68.2018 -4333.53 89.8346 -62.9906 101.059 -3929.06 ENERGY: 686 2966.2496 4047.4044 5820.7451 14.1884 -104728.9804 3454.0442 0.0000 0.0000 0.0000 -88426.3486 0.0000 -88426.3486 -88426.3486 0.0000 -4255.6097 -4194.6162 369451.9076 -4255.6097 -4194.6162 PRESSURE: 687 -4403.75 -56.4432 -74.655 -56.4432 -4424.82 97.1799 -74.655 97.1799 -3982.91 GPRESSURE: 687 -4318.5 -64.8456 -45.5292 -54.6499 -4325.04 97.6906 -63.4949 98.2401 -3906.87 ENERGY: 687 2995.3339 4056.5672 5818.8257 14.0357 -104783.4485 3471.4640 0.0000 0.0000 0.0000 -88427.2221 0.0000 -88427.2221 -88427.2221 0.0000 -4270.4916 -4183.4727 369451.9076 -4270.4916 -4183.4727 PRESSURE: 688 -4550.63 -14.8602 -93.6717 -14.8602 -4565.51 109.043 -93.6717 109.043 -4076.33 GPRESSURE: 688 -4311.88 -47.4265 -50.4964 -26.1222 -4302.26 114.066 -67.293 93.0187 -3864.61 ENERGY: 688 3149.0792 4116.6243 5816.5194 13.8293 -104896.9564 3522.5771 0.0000 0.0000 0.0000 -88278.3272 0.0000 -88278.3272 -88278.3272 0.0000 -4397.4919 -4159.5805 369451.9076 -4397.4919 -4159.5805 LINE MINIMIZER BRACKET: DX 0.000699834 0.00139967 DU -0.873544 148.895 DUDX -36754.8 34333.6 179393 PRESSURE: 689 -4388.04 -66.1826 -71.5222 -66.1826 -4410.15 94.7273 -71.5222 94.7273 -3979.48 GPRESSURE: 689 -4319.8 -68.7244 -44.5559 -61.2765 -4329.37 93.8373 -63.1617 99.5532 -3917.44 ENERGY: 689 2977.3711 4050.3936 5819.6906 14.1053 -104756.9600 3462.4131 0.0000 0.0000 0.0000 -88432.9863 0.0000 -88432.9863 -88432.9863 0.0000 -4259.2227 -4188.8666 369451.9076 -4259.2227 -4188.8666 LINE MINIMIZER BRACKET: DX 0.000362192 0.000337642 DU -6.6377 5.76416 DUDX -36754.8 -42.9809 34333.6 LINE MINIMIZER REDUCING GRADIENT FROM 117295 TO 117.295 PRESSURE: 690 -4378.64 -54.8635 -65.5306 -54.8635 -4416.41 97.8225 -65.5306 97.8225 -4007.81 GPRESSURE: 690 -4310.61 -62.761 -43.0267 -51.98 -4330.37 98.4323 -60.199 97.3602 -3937.9 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 690 2971.8769 4053.9222 5817.4739 13.9910 -104816.2403 3475.7499 0.0000 0.0000 0.0000 -88483.2265 0.0000 -88483.2265 -88483.2265 0.0000 -4267.6214 -4192.9592 369451.9076 -4267.6214 -4192.9592 PRESSURE: 691 -4406.03 -44.414 -60.4187 -44.414 -4458.15 101.064 -60.4187 101.064 -4071.47 GPRESSURE: 691 -4301.93 -56.2905 -41.2895 -42.8125 -4330.52 103.271 -57.5175 95.2568 -3959.45 ENERGY: 691 2997.6705 4074.8644 5815.8444 13.9294 -104877.2460 3494.5471 0.0000 0.0000 0.0000 -88480.3902 0.0000 -88480.3902 -88480.3902 0.0000 -4311.8831 -4197.3004 369451.9076 -4311.8831 -4197.3004 LINE MINIMIZER BRACKET: DX 0.00065703 0.00065703 DU -50.2403 2.83635 DUDX -117295 -35857.1 44747.6 PRESSURE: 692 -4386.42 -50.1918 -63.223 -50.1918 -4430.8 99.3112 -63.223 99.3112 -4031.85 GPRESSURE: 692 -4306.79 -60.0127 -42.3389 -47.9387 -4330.67 100.641 -59.0281 96.4827 -3947.4 ENERGY: 692 2979.5307 4061.1584 5816.6709 13.9570 -104843.3146 3483.4455 0.0000 0.0000 0.0000 -88488.5521 0.0000 -88488.5521 -88488.5521 0.0000 -4283.0238 -4194.9504 369451.9076 -4283.0238 -4194.9504 LINE MINIMIZER BRACKET: DX 0.000293214 0.000363816 DU -5.32556 8.16191 DUDX -35857.1 160.41 44747.6 PRESSURE: 693 -4385.3 -50.6744 -63.4501 -50.6744 -4429.06 99.1767 -63.4501 99.1767 -4029.14 GPRESSURE: 693 -4307.15 -60.3147 -42.4142 -48.3626 -4330.66 100.433 -59.1473 96.5864 -3946.45 ENERGY: 693 2978.4859 4060.2803 5816.7458 13.9599 -104840.5965 3482.6263 0.0000 0.0000 0.0000 -88488.4983 0.0000 -88488.4983 -88488.4983 0.0000 -4281.1677 -4194.7545 369451.9076 -4281.1677 -4194.7545 LINE MINIMIZER BRACKET: DX 2.93214e-05 0.000363816 DU -0.0537784 8.16191 DUDX -3435.58 160.41 44747.6 PRESSURE: 694 -4386.27 -50.2385 -63.2364 -50.2385 -4430.62 99.2925 -63.2364 99.2925 -4031.56 GPRESSURE: 694 -4306.79 -60.0409 -42.3376 -47.9793 -4330.66 100.615 -59.03 96.4876 -3947.29 ENERGY: 694 2979.4234 4061.0691 5816.6783 13.9573 -104843.0242 3483.3631 0.0000 0.0000 0.0000 -88488.5330 0.0000 -88488.5330 -88488.5330 0.0000 -4282.8157 -4194.9109 369451.9076 -4282.8157 -4194.9109 LINE MINIMIZER BRACKET: DX 2.93214e-06 0.000363816 DU -0.0190568 8.16191 DUDX -199.126 160.41 44747.6 PRESSURE: 695 -4386.41 -50.1959 -63.2235 -50.1959 -4430.78 99.3098 -63.2235 99.3098 -4031.82 GPRESSURE: 695 -4306.79 -60.015 -42.3378 -47.9421 -4330.67 100.639 -59.0274 96.4837 -3947.39 ENERGY: 695 2979.5199 4061.1495 5816.6716 13.9570 -104843.2869 3483.4373 0.0000 0.0000 0.0000 -88488.5515 0.0000 -88488.5515 -88488.5515 0.0000 -4283.0043 -4194.9478 369451.9076 -4283.0043 -4194.9478 LINE MINIMIZER BRACKET: DX 2.93214e-07 0.000363816 DU -0.00057451 8.16191 DUDX 124.438 160.41 44747.6 PRESSURE: 696 -4386.42 -50.1918 -63.223 -50.1918 -4430.8 99.3112 -63.223 99.3112 -4031.85 GPRESSURE: 696 -4306.79 -60.0127 -42.3389 -47.9387 -4330.67 100.641 -59.0281 96.4827 -3947.4 ENERGY: 696 2979.5307 4061.1584 5816.6709 13.9570 -104843.3146 3483.4455 0.0000 0.0000 0.0000 -88488.5521 0.0000 -88488.5521 -88488.5521 0.0000 -4283.0238 -4194.9504 369451.9076 -4283.0238 -4194.9504 LINE MINIMIZER REDUCING GRADIENT FROM 106490 TO 106.49 PRESSURE: 697 -4379.8 -56.3757 -61.9394 -56.3757 -4418.06 101.226 -61.9394 101.226 -4012.83 GPRESSURE: 697 -4318.33 -66.5223 -44.7083 -56.9126 -4339.3 101.509 -58.1766 95.0768 -3943.17 ENERGY: 697 2968.2251 4061.2031 5815.7871 13.8680 -104866.3989 3488.7109 0.0000 0.0000 0.0000 -88518.6048 0.0000 -88518.6048 -88518.6048 0.0000 -4270.2309 -4200.2692 369451.9076 -4270.2309 -4200.2692 PRESSURE: 698 -4380.95 -62.5942 -60.7856 -62.5942 -4413.57 103.388 -60.7856 103.388 -4001.79 GPRESSURE: 698 -4329.71 -72.8012 -47.0771 -65.6807 -4347.92 102.703 -57.2667 93.9059 -3939.06 ENERGY: 698 2964.9415 4064.7071 5814.9970 13.7873 -104889.7280 3495.1839 0.0000 0.0000 0.0000 -88536.1112 0.0000 -88536.1112 -88536.1112 0.0000 -4265.4389 -4205.5645 369451.9076 -4265.4389 -4205.5645 PRESSURE: 699 -4407.22 -75.3543 -58.4475 -75.3543 -4429.59 108.063 -58.4475 108.063 -4004.41 GPRESSURE: 699 -4352.58 -85.0167 -51.4491 -82.951 -4365.53 105.637 -54.8722 91.9281 -3931.79 ENERGY: 699 2982.0830 4082.1156 5813.7053 13.6510 -104937.7727 3511.8918 0.0000 0.0000 0.0000 -88534.3260 0.0000 -88534.3260 -88534.3260 0.0000 -4280.4069 -4216.6321 369451.9076 -4280.4069 -4216.6321 LINE MINIMIZER BRACKET: DX 0.000340524 0.000681049 DU -17.5064 1.78523 DUDX -69894 -33468 39044.8 PRESSURE: 700 -4389.32 -68.4536 -59.6335 -68.4536 -4416.97 105.472 -59.6335 105.472 -3999.09 GPRESSURE: 700 -4340.45 -78.5068 -49.0888 -73.7201 -4356.13 103.943 -56.167 92.9009 -3935.71 TIMING: 700 CPU: 8.4229, 0.0111838/step Wall: 8.4229, 0.0111838/step, 0.0102519 hours remaining, 3696.484375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 700 2968.9831 4071.0550 5814.3496 13.7199 -104911.9078 3502.2956 0.0000 0.0000 0.0000 -88541.5047 0.0000 -88541.5047 -88541.5047 0.0000 -4268.4579 -4210.7653 369451.9076 -4268.4579 -4210.7653 LINE MINIMIZER BRACKET: DX 0.000315791 0.000365258 DU -5.39345 7.17868 DUDX -33468 196.335 39044.8 PRESSURE: 701 -4388.2 -67.8431 -59.7411 -67.8431 -4416.31 105.244 -59.7411 105.244 -3999.06 GPRESSURE: 701 -4339.41 -77.9168 -48.8861 -72.8986 -4355.31 103.796 -56.2741 92.9821 -3936.06 ENERGY: 701 2968.2739 4070.2859 5814.4106 13.7263 -104909.6903 3501.5355 0.0000 0.0000 0.0000 -88541.4579 0.0000 -88541.4579 -88541.4579 0.0000 -4267.8587 -4210.2584 369451.9076 -4267.8587 -4210.2584 LINE MINIMIZER BRACKET: DX 3.15791e-05 0.000365258 DU -0.046735 7.17868 DUDX -3166.52 196.335 39044.8 PRESSURE: 702 -4389.21 -68.3903 -59.6411 -68.3903 -4416.89 105.458 -59.6411 105.458 -3999.09 GPRESSURE: 702 -4340.35 -78.4451 -49.0645 -73.6363 -4356.04 103.937 -56.1754 92.9178 -3935.76 ENERGY: 702 2968.9091 4070.9767 5814.3556 13.7205 -104911.6880 3502.2191 0.0000 0.0000 0.0000 -88541.5069 0.0000 -88541.5069 -88541.5069 0.0000 -4268.3971 -4210.7166 369451.9076 -4268.3971 -4210.7166 LINE MINIMIZER BRACKET: DX 2.84212e-05 3.15791e-06 DU -0.0490034 0.00226836 DUDX -3166.52 -140.076 196.335 PRESSURE: 703 -4389.22 -68.3967 -59.6403 -68.3967 -4416.9 105.459 -59.6403 105.459 -3999.09 GPRESSURE: 703 -4340.36 -78.4515 -49.0668 -73.6447 -4356.05 103.938 -56.1746 92.9161 -3935.75 ENERGY: 703 2968.9165 4070.9845 5814.3550 13.7205 -104911.7108 3502.2267 0.0000 0.0000 0.0000 -88541.5076 0.0000 -88541.5076 -88541.5076 0.0000 -4268.4040 -4210.7224 369451.9076 -4268.4040 -4210.7224 LINE MINIMIZER BRACKET: DX 3.15791e-07 2.84212e-06 DU -0.000664745 0.0029331 DUDX -140.076 -106.429 196.335 LINE MINIMIZER REDUCING GRADIENT FROM 93085.5 TO 93.0855 PRESSURE: 704 -4358.92 -63.0973 -60.1118 -63.0973 -4382.3 104.721 -60.1118 104.721 -3960.34 GPRESSURE: 704 -4333.41 -73.1123 -53.505 -69.4139 -4347.74 106.181 -56.1105 93.5555 -3921 ENERGY: 704 2958.7889 4066.1867 5813.4650 13.6238 -104926.5813 3505.5946 0.0000 0.0000 0.0000 -88568.9223 0.0000 -88568.9223 -88568.9223 0.0000 -4233.8564 -4200.7162 369451.9076 -4233.8564 -4200.7162 PRESSURE: 705 -4335.73 -57.9911 -60.9708 -57.9911 -4354.73 103.957 -60.9708 103.957 -3928.61 GPRESSURE: 705 -4326.54 -67.6809 -58.0084 -65.0983 -4339.23 108.454 -56.0691 94.1989 -3906.65 ENERGY: 705 2956.7128 4064.2733 5812.6566 13.5409 -104941.7407 3510.0211 0.0000 0.0000 0.0000 -88584.5360 0.0000 -88584.5360 -88584.5360 0.0000 -4206.3579 -4190.8071 369451.9076 -4206.3579 -4190.8071 PRESSURE: 706 -4310.28 -48.5052 -63.891 -48.5052 -4321.3 102.625 -63.891 102.625 -3885.49 GPRESSURE: 706 -4312.77 -56.735 -67.3461 -56.4365 -4322.2 113.328 -56.1414 95.719 -3878.44 ENERGY: 706 2976.4571 4069.1338 5811.2830 13.4172 -104972.8804 3522.1590 0.0000 0.0000 0.0000 -88580.4304 0.0000 -88580.4304 -88580.4304 0.0000 -4172.3546 -4171.1365 369451.9076 -4172.3546 -4171.1365 LINE MINIMIZER BRACKET: DX 0.000358128 0.000716256 DU -15.6137 4.10562 DUDX -60125.7 -27274.7 38250.8 PRESSURE: 707 -4321.74 -53.9343 -61.9361 -53.9343 -4337.46 103.291 -61.9361 103.291 -3907.38 GPRESSURE: 707 -4320.76 -63.1472 -61.7667 -61.5036 -4332.25 110.336 -56.0236 94.7066 -3894.8 ENERGY: 707 2961.0242 4064.8752 5812.0499 13.4829 -104954.4159 3514.4965 0.0000 0.0000 0.0000 -88588.4873 0.0000 -88588.4873 -88588.4873 0.0000 -4188.8630 -4182.6014 369451.9076 -4188.8630 -4182.6014 LINE MINIMIZER BRACKET: DX 0.000295934 0.000420321 DU -3.95124 8.05686 DUDX -27274.7 -182.484 38250.8 PRESSURE: 708 -4320.14 -53.3875 -62.0936 -53.3875 -4335.42 103.234 -62.0936 103.234 -3904.79 GPRESSURE: 708 -4319.94 -62.5179 -62.3045 -61.0071 -4331.26 110.645 -56.0157 94.8158 -3893.17 ENERGY: 708 2962.0767 4065.1212 5811.9682 13.4754 -104956.2464 3515.1932 0.0000 0.0000 0.0000 -88588.4117 0.0000 -88588.4117 -88588.4117 0.0000 -4186.7812 -4181.4553 369451.9076 -4186.7812 -4181.4553 LINE MINIMIZER BRACKET: DX 0.000295934 4.20321e-05 DU -3.95124 0.0755323 DUDX -27274.7 -182.484 3662.19 PRESSURE: 709 -4321.58 -53.8762 -61.9549 -53.8762 -4337.26 103.284 -61.9549 103.284 -3907.12 GPRESSURE: 709 -4320.68 -63.0815 -61.8231 -61.4516 -4332.16 110.367 -56.0259 94.7166 -3894.63 ENERGY: 709 2961.1245 4064.8980 5812.0416 13.4821 -104954.6022 3514.5655 0.0000 0.0000 0.0000 -88588.4905 0.0000 -88588.4905 -88588.4905 0.0000 -4188.6542 -4182.4907 369451.9076 -4188.6542 -4182.4907 LINE MINIMIZER BRACKET: DX 4.20321e-06 3.78289e-05 DU -0.00317798 0.0787102 DUDX -182.484 202.169 3662.19 PRESSURE: 710 -4321.6 -53.884 -61.9521 -53.884 -4337.28 103.284 -61.9521 103.284 -3907.14 GPRESSURE: 710 -4320.69 -63.0903 -61.8162 -61.4589 -4332.16 110.363 -56.0248 94.7149 -3894.65 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 710 2961.1139 4064.8956 5812.0425 13.4822 -104954.5815 3514.5582 0.0000 0.0000 0.0000 -88588.4891 0.0000 -88588.4891 -88588.4891 0.0000 -4188.6751 -4182.5011 369451.9076 -4188.6751 -4182.5011 LINE MINIMIZER BRACKET: DX 4.4339e-07 3.78289e-05 DU -0.00136992 0.0787102 DUDX 161.594 202.169 3662.19 PRESSURE: 711 -4321.58 -53.8762 -61.9549 -53.8762 -4337.26 103.284 -61.9549 103.284 -3907.12 GPRESSURE: 711 -4320.68 -63.0815 -61.8231 -61.4516 -4332.16 110.367 -56.0259 94.7166 -3894.63 ENERGY: 711 2961.1245 4064.8980 5812.0416 13.4821 -104954.6022 3514.5655 0.0000 0.0000 0.0000 -88588.4904 0.0000 -88588.4904 -88588.4904 0.0000 -4188.6542 -4182.4907 369451.9076 -4188.6542 -4182.4907 LINE MINIMIZER REDUCING GRADIENT FROM 99468.3 TO 99.4683 PRESSURE: 712 -4315.88 -54.6917 -57.4493 -54.6917 -4334.21 100.576 -57.4493 100.576 -3903.61 GPRESSURE: 712 -4321.03 -63.0609 -60.836 -59.4771 -4335.88 111.48 -53.457 96.8323 -3898.02 ENERGY: 712 2954.5673 4062.0378 5811.0103 13.4802 -104974.5122 3517.2742 0.0000 0.0000 0.0000 -88616.1423 0.0000 -88616.1423 -88616.1423 0.0000 -4184.5638 -4184.9772 369451.9076 -4184.5638 -4184.9772 PRESSURE: 713 -4317.78 -55.5884 -53.0817 -55.5884 -4338.67 97.6317 -53.0817 97.6317 -3907.61 GPRESSURE: 713 -4321.24 -62.8189 -59.859 -57.2897 -4339.49 112.34 -50.9033 98.7166 -3901.83 ENERGY: 713 2955.5870 4062.7676 5810.0831 13.4939 -104994.6985 3521.1586 0.0000 0.0000 0.0000 -88631.6082 0.0000 -88631.6082 -88631.6082 0.0000 -4188.0191 -4187.5186 369451.9076 -4188.0191 -4187.5186 PRESSURE: 714 -4344.43 -57.7328 -44.8932 -57.7328 -4370.23 91.3594 -44.8932 91.3594 -3938.55 GPRESSURE: 714 -4321.38 -61.8489 -58.0351 -52.4177 -4346.39 113.594 -45.9607 102.079 -3911.02 ENERGY: 714 2979.8793 4075.1359 5808.5550 13.5646 -105036.1772 3532.5712 0.0000 0.0000 0.0000 -88626.4713 0.0000 -88626.4713 -88626.4713 0.0000 -4217.7359 -4192.9295 369451.9076 -4217.7359 -4192.9295 LINE MINIMIZER BRACKET: DX 0.000339798 0.000679596 DU -15.4658 5.13688 DUDX -63669.1 -28056.4 42782.5 PRESSURE: 715 -4324.59 -56.4057 -49.7545 -56.4057 -4347.44 95.2264 -49.7545 95.2264 -3916.14 GPRESSURE: 715 -4321.28 -62.5369 -59.1014 -55.4637 -4342.21 112.913 -48.9111 100.114 -3905.19 ENERGY: 715 2961.6451 4065.8933 5809.4283 13.5151 -105010.8170 3525.0651 0.0000 0.0000 0.0000 -88635.2702 0.0000 -88635.2702 -88635.2702 0.0000 -4196.0585 -4189.5596 369451.9076 -4196.0585 -4189.5596 LINE MINIMIZER BRACKET: DX 0.000267681 0.000411914 DU -3.66207 8.79895 DUDX -28056.4 -105.248 42782.5 PRESSURE: 716 -4326.09 -56.5053 -49.224 -56.5053 -4349.24 94.8597 -49.224 94.8597 -3917.85 GPRESSURE: 716 -4321.3 -62.453 -58.9582 -55.147 -4342.65 113.005 -48.5797 100.33 -3905.72 ENERGY: 716 2962.9844 4066.5751 5809.3335 13.5191 -105013.3278 3525.7335 0.0000 0.0000 0.0000 -88635.1821 0.0000 -88635.1821 -88635.1821 0.0000 -4197.7245 -4189.8896 369451.9076 -4197.7245 -4189.8896 LINE MINIMIZER BRACKET: DX 0.000267681 4.11914e-05 DU -3.66207 0.088141 DUDX -28056.4 -105.248 4188.47 PRESSURE: 717 -4324.76 -56.418 -49.6944 -56.418 -4347.63 95.1813 -49.6944 95.1813 -3916.32 GPRESSURE: 717 -4321.3 -62.5315 -59.0796 -55.434 -4342.27 112.914 -48.8711 100.126 -3905.26 ENERGY: 717 2961.7741 4065.9591 5809.4187 13.5155 -105011.0864 3525.1311 0.0000 0.0000 0.0000 -88635.2879 0.0000 -88635.2879 -88635.2879 0.0000 -4196.2394 -4189.6117 369451.9076 -4196.2394 -4189.6117 LINE MINIMIZER BRACKET: DX 4.11914e-06 3.70723e-05 DU -0.0176175 0.105759 DUDX -105.248 324.337 4188.47 PRESSURE: 718 -4324.75 -56.4167 -49.6995 -56.4167 -4347.62 95.1848 -49.6995 95.1848 -3916.31 GPRESSURE: 718 -4321.3 -62.5322 -59.081 -55.4369 -4342.27 112.914 -48.8742 100.124 -3905.26 ENERGY: 718 2961.7612 4065.9525 5809.4197 13.5155 -105011.0625 3525.1245 0.0000 0.0000 0.0000 -88635.2892 0.0000 -88635.2892 -88635.2892 0.0000 -4196.2245 -4189.6097 369451.9076 -4196.2245 -4189.6097 LINE MINIMIZER BRACKET: DX 3.70723e-06 4.11914e-07 DU -0.0189957 0.00137814 DUDX -105.248 281.381 324.337 PRESSURE: 719 -4324.73 -56.4157 -49.7041 -56.4157 -4347.6 95.1883 -49.7041 95.1883 -3916.29 GPRESSURE: 719 -4321.3 -62.5327 -59.0821 -55.4396 -4342.27 112.913 -48.877 100.123 -3905.25 ENERGY: 719 2961.7495 4065.9465 5809.4205 13.5154 -105011.0398 3525.1185 0.0000 0.0000 0.0000 -88635.2893 0.0000 -88635.2893 -88635.2893 0.0000 -4196.2098 -4189.6066 369451.9076 -4196.2098 -4189.6066 LINE MINIMIZER BRACKET: DX 3.33651e-06 3.70723e-07 DU -0.0190058 1.01513e-05 DUDX -105.248 242.724 281.381 LINE MINIMIZER REDUCING GRADIENT FROM 86679.3 TO 86.6793 PRESSURE: 720 -4331.86 -55.9651 -47.7501 -55.9651 -4350.69 97.8309 -47.7501 97.8309 -3916.08 GPRESSURE: 720 -4322.4 -61.1576 -58.6369 -52.8771 -4340.4 112.883 -49.4928 100.968 -3901.79 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 720 2960.5816 4063.2353 5808.4937 13.5056 -105034.4123 3526.8218 0.0000 0.0000 0.0000 -88661.7744 0.0000 -88661.7744 -88661.7744 0.0000 -4199.5442 -4188.1955 369451.9076 -4199.5442 -4188.1955 PRESSURE: 721 -4345.87 -55.6057 -45.8859 -55.6057 -4360.14 100.542 -45.8859 100.542 -3922.45 GPRESSURE: 721 -4323.51 -59.7709 -58.2685 -50.3015 -4338.25 112.798 -50.1972 101.793 -3898.38 ENERGY: 721 2965.3032 4062.9340 5807.6620 13.5043 -105058.1203 3529.5948 0.0000 0.0000 0.0000 -88679.1219 0.0000 -88679.1219 -88679.1219 0.0000 -4209.4853 -4186.7118 369451.9076 -4209.4853 -4186.7118 PRESSURE: 722 -4393.94 -55.1789 -42.1188 -55.1789 -4397.95 106.142 -42.1188 106.142 -3954.74 GPRESSURE: 722 -4325.1 -57.0288 -57.4023 -45.1356 -4332.89 112.433 -51.539 103.337 -3891.55 ENERGY: 722 2992.2740 4069.5964 5806.2917 13.5287 -105106.3109 3538.4276 0.0000 0.0000 0.0000 -88686.1926 0.0000 -88686.1926 -88686.1926 0.0000 -4248.8779 -4183.1813 369451.9076 -4248.8779 -4183.1813 PRESSURE: 723 -4570.06 -54.9455 -35.0495 -54.9455 -4549.41 118.738 -35.0495 118.738 -4097.02 GPRESSURE: 723 -4325.83 -51.1811 -55.6143 -34.3829 -4317.87 111.587 -54.3359 106.416 -3876.97 ENERGY: 723 3116.0627 4112.1604 5804.7591 13.6938 -105206.1003 3569.8935 0.0000 0.0000 0.0000 -88589.5308 0.0000 -88589.5308 -88589.5308 0.0000 -4405.4989 -4173.5602 369451.9076 -4405.4989 -4173.5602 LINE MINIMIZER BRACKET: DX 0.000718107 0.00143621 DU -7.07065 96.6618 DUDX -35472.6 15724.1 119294 PRESSURE: 724 -4376.26 -55.2605 -43.2281 -55.2605 -4383.62 104.375 -43.2281 104.375 -3941.98 GPRESSURE: 724 -4324.64 -57.8578 -57.6345 -46.7145 -4334.67 112.552 -51.0832 102.863 -3893.6 ENERGY: 724 2981.5017 4066.5140 5806.6708 13.5173 -105091.3387 3535.2381 0.0000 0.0000 0.0000 -88687.8968 0.0000 -88687.8968 -88687.8968 0.0000 -4233.9551 -4184.3047 369451.9076 -4233.9551 -4184.3047 LINE MINIMIZER BRACKET: DX 0.000497312 0.000220794 DU -8.77486 1.70421 DUDX -35472.6 -32.5456 15724.1 LINE MINIMIZER REDUCING GRADIENT FROM 99953.5 TO 99.9535 PRESSURE: 725 -4387.29 -49.4751 -48.7423 -49.4751 -4385.13 103.007 -48.7423 103.007 -3951.22 GPRESSURE: 725 -4331.07 -48.8436 -62.5992 -38.4266 -4329.66 109.446 -55.6057 99.2126 -3893.07 ENERGY: 725 2981.2819 4056.4331 5805.0897 13.5107 -105131.0295 3540.4415 0.0000 0.0000 0.0000 -88734.2725 0.0000 -88734.2725 -88734.2725 0.0000 -4241.2122 -4184.6012 369451.9076 -4241.2122 -4184.6012 PRESSURE: 726 -4428.11 -43.8074 -55.6028 -43.8074 -4416.47 101.257 -55.6028 101.257 -3989.22 GPRESSURE: 726 -4336.84 -40.064 -67.9023 -30.3652 -4324.04 105.936 -60.3835 95.1514 -3892.24 ENERGY: 726 3006.0657 4056.0837 5803.9747 13.5364 -105172.0575 3550.6447 0.0000 0.0000 0.0000 -88741.7522 0.0000 -88741.7522 -88741.7522 0.0000 -4277.9350 -4184.3728 369451.9076 -4277.9350 -4184.3728 PRESSURE: 727 -4597.76 -33.0052 -72.4808 -33.0052 -4566.45 96.1403 -72.4808 96.1403 -4151.34 GPRESSURE: 727 -4344.73 -23.484 -78.5546 -15.0154 -4308.68 97.2157 -69.7629 85.2383 -3889.01 ENERGY: 727 3132.5316 4084.7156 5803.1268 13.6854 -105257.4130 3586.8722 0.0000 0.0000 0.0000 -88636.4813 0.0000 -88636.4813 -88636.4813 0.0000 -4438.5167 -4180.8037 369451.9076 -4438.5167 -4180.8037 LINE MINIMIZER BRACKET: DX 0.000658365 0.00131673 DU -7.47973 105.271 DUDX -41037.6 18681.4 142017 PRESSURE: 728 -4412.2 -45.5197 -53.3007 -45.5197 -4403.46 101.813 -53.3007 101.813 -3974.34 GPRESSURE: 728 -4335.09 -42.7321 -66.1928 -32.8124 -4325.78 107.041 -58.8441 96.4267 -3892.55 ENERGY: 728 2995.6600 4055.1481 5804.2716 13.5249 -105159.1234 3546.9258 0.0000 0.0000 0.0000 -88743.5930 0.0000 -88743.5930 -88743.5930 0.0000 -4263.3320 -4184.4747 369451.9076 -4263.3320 -4184.4747 LINE MINIMIZER BRACKET: DX 0.000453669 0.000204697 DU -9.32046 1.84073 DUDX -41037.6 4.52969 18681.4 LINE MINIMIZER REDUCING GRADIENT FROM 118384 TO 118.384 PRESSURE: 729 -4415.48 -54.6334 -60.7776 -54.6334 -4414.46 102.637 -60.7776 102.637 -3982.42 GPRESSURE: 729 -4348 -54.2933 -67.0079 -44.521 -4344.08 109.959 -56.5605 95.5315 -3898.84 ENERGY: 729 2984.7247 4042.2568 5802.7339 13.5104 -105188.2040 3554.8608 0.0000 0.0000 0.0000 -88790.1173 0.0000 -88790.1173 -88790.1173 0.0000 -4270.7861 -4196.9726 369451.9076 -4270.7861 -4196.9726 PRESSURE: 730 -4455.13 -64.6624 -68.529 -64.6624 -4461.54 104.243 -68.529 104.243 -4025.28 GPRESSURE: 730 -4360.94 -66.2224 -67.8004 -56.5883 -4360.95 112.821 -54.1774 94.3844 -3904.75 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 730 3005.9125 4042.1559 5801.7012 13.5388 -105218.5149 3568.6799 0.0000 0.0000 0.0000 -88786.5265 0.0000 -88786.5265 -88786.5265 0.0000 -4313.9818 -4208.8800 369451.9076 -4313.9818 -4208.8800 LINE MINIMIZER BRACKET: DX 0.000600618 0.000600618 DU -46.5243 3.59075 DUDX -118384 -36244.2 48175.1 PRESSURE: 731 -4427.96 -58.8106 -63.96 -58.8106 -4430.07 103.157 -63.96 103.157 -3996.4 GPRESSURE: 731 -4353.46 -59.3632 -67.2422 -49.6575 -4351.33 111.117 -55.4344 94.9939 -3901.29 ENERGY: 731 2989.8297 4040.6339 5802.2290 13.5172 -105200.9249 3560.0560 0.0000 0.0000 0.0000 -88794.6590 0.0000 -88794.6590 -88794.6590 0.0000 -4284.8116 -4202.0254 369451.9076 -4284.8116 -4202.0254 LINE MINIMIZER BRACKET: DX 0.000257787 0.00034283 DU -4.54172 8.13247 DUDX -36244.2 -329.696 48175.1 PRESSURE: 732 -4430.12 -59.3936 -64.4243 -59.3936 -4432.66 103.257 -64.4243 103.257 -3998.8 GPRESSURE: 732 -4354.18 -60.0568 -67.3114 -50.3609 -4352.28 111.291 -55.3225 94.9391 -3901.66 ENERGY: 732 2990.9580 4040.5965 5802.1689 13.5188 -105202.6531 3560.8296 0.0000 0.0000 0.0000 -88794.5813 0.0000 -88794.5813 -88794.5813 0.0000 -4287.1926 -4202.7077 369451.9076 -4287.1926 -4202.7077 LINE MINIMIZER BRACKET: DX 0.000257787 3.4283e-05 DU -4.54172 0.0777241 DUDX -36244.2 -329.696 4480.62 PRESSURE: 733 -4428.16 -58.8708 -64.0024 -58.8708 -4430.32 103.161 -64.0024 103.161 -3996.63 GPRESSURE: 733 -4353.52 -59.4338 -67.2456 -49.7301 -4351.42 111.128 -55.4196 94.9823 -3901.32 ENERGY: 733 2989.9378 4040.6282 5802.2229 13.5174 -105201.0901 3560.1325 0.0000 0.0000 0.0000 -88794.6513 0.0000 -88794.6513 -88794.6513 0.0000 -4285.0367 -4202.0862 369451.9076 -4285.0367 -4202.0862 LINE MINIMIZER BRACKET: DX 0.000257787 3.4283e-06 DU -4.54172 0.00770622 DUDX -36244.2 -329.696 150.608 PRESSURE: 734 -4427.98 -58.8165 -63.9642 -58.8165 -4430.09 103.161 -63.9642 103.161 -3996.42 GPRESSURE: 734 -4353.47 -59.3699 -67.2425 -49.6646 -4351.34 111.122 -55.4329 94.9964 -3901.29 ENERGY: 734 2989.8405 4040.6333 5802.2284 13.5172 -105200.9400 3560.0636 0.0000 0.0000 0.0000 -88794.6570 0.0000 -88794.6570 -88794.6570 0.0000 -4284.8326 -4202.0301 369451.9076 -4284.8326 -4202.0301 LINE MINIMIZER BRACKET: DX 0.000257787 3.4283e-07 DU -4.54172 0.00203922 DUDX -36244.2 -329.696 -281.611 PRESSURE: 735 -4427.96 -58.8106 -63.96 -58.8106 -4430.07 103.157 -63.96 103.157 -3996.4 GPRESSURE: 735 -4353.46 -59.3632 -67.2422 -49.6575 -4351.33 111.117 -55.4344 94.9939 -3901.29 ENERGY: 735 2989.8297 4040.6339 5802.2290 13.5172 -105200.9248 3560.0560 0.0000 0.0000 0.0000 -88794.6590 0.0000 -88794.6590 -88794.6590 0.0000 -4284.8116 -4202.0254 369451.9076 -4284.8116 -4202.0254 LINE MINIMIZER REDUCING GRADIENT FROM 89406.1 TO 89.4061 PRESSURE: 736 -4402.9 -51.8379 -69.2538 -51.8379 -4411.5 102.843 -69.2538 102.843 -3971.7 GPRESSURE: 736 -4343.55 -53.9183 -68.6537 -42.7936 -4348.7 114.12 -55.2531 93.8239 -3893.19 ENERGY: 736 2979.9538 4032.3632 5801.1942 13.4632 -105209.4694 3562.3355 0.0000 0.0000 0.0000 -88820.1595 0.0000 -88820.1595 -88820.1595 0.0000 -4262.0343 -4195.1487 369451.9076 -4262.0343 -4195.1487 PRESSURE: 737 -4385.03 -45.0729 -74.8855 -45.0729 -4399.99 102.616 -74.8855 102.616 -3953.78 GPRESSURE: 737 -4333.54 -48.527 -70.0202 -35.9799 -4345.77 117.259 -55.0779 92.7096 -3884.97 ENERGY: 737 2976.5794 4027.1154 5800.2603 13.4196 -105218.2005 3565.6642 0.0000 0.0000 0.0000 -88835.1617 0.0000 -88835.1617 -88835.1617 0.0000 -4246.2662 -4188.0923 369451.9076 -4246.2662 -4188.0923 PRESSURE: 738 -4370.67 -32.3145 -87.3648 -32.3145 -4398.43 102.268 -87.3648 102.268 -3938.43 GPRESSURE: 738 -4313.04 -37.8673 -72.9435 -22.4762 -4339.08 123.802 -55.0135 90.5357 -3868.29 ENERGY: 738 2989.8389 4025.8141 5798.6999 13.3630 -105236.3394 3575.5554 0.0000 0.0000 0.0000 -88833.0682 0.0000 -88833.0682 -88833.0682 0.0000 -4235.8432 -4173.4708 369451.9076 -4235.8432 -4173.4708 LINE MINIMIZER BRACKET: DX 0.000342524 0.000685048 DU -15.0022 2.09349 DUDX -59150 -28412.6 34736.2 PRESSURE: 739 -4375 -39.1558 -80.3092 -39.1558 -4395.76 102.378 -80.3092 102.378 -3943.48 GPRESSURE: 739 -4324.34 -43.6781 -71.2988 -29.8485 -4342.92 120.101 -54.9845 91.6567 -3877.49 ENERGY: 739 2979.2151 4025.0037 5799.5048 13.3890 -105226.2784 3569.5883 0.0000 0.0000 0.0000 -88839.5775 0.0000 -88839.5775 -88839.5775 0.0000 -4238.0788 -4181.5835 369451.9076 -4238.0788 -4181.5835 LINE MINIMIZER BRACKET: DX 0.000309261 0.000375787 DU -4.41578 6.50927 DUDX -28412.6 -196.736 34736.2 PRESSURE: 740 -4374.18 -38.4789 -81.0233 -38.4789 -4395.61 102.331 -81.0233 102.331 -3942.6 GPRESSURE: 740 -4323.21 -43.118 -71.4906 -29.1322 -4342.53 120.432 -55.0126 91.5092 -3876.57 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 740 2979.9081 4024.9178 5799.4187 13.3859 -105227.2611 3570.1254 0.0000 0.0000 0.0000 -88839.5051 0.0000 -88839.5051 -88839.5051 0.0000 -4237.4627 -4180.7690 369451.9076 -4237.4627 -4180.7690 LINE MINIMIZER BRACKET: DX 0.000309261 3.75787e-05 DU -4.41578 0.0723318 DUDX -28412.6 -196.736 3263.99 PRESSURE: 741 -4374.9 -39.0953 -80.3868 -39.0953 -4395.74 102.377 -80.3868 102.377 -3943.39 GPRESSURE: 741 -4324.22 -43.6292 -71.3243 -29.7846 -4342.88 120.138 -54.9947 91.6452 -3877.4 ENERGY: 741 2979.2807 4024.9934 5799.4962 13.3887 -105226.3732 3569.6415 0.0000 0.0000 0.0000 -88839.5728 0.0000 -88839.5728 -88839.5728 0.0000 -4238.0099 -4181.4989 369451.9076 -4238.0099 -4181.4989 LINE MINIMIZER BRACKET: DX 0.000309261 3.75787e-06 DU -4.41578 0.0047003 DUDX -28412.6 -196.736 149.044 PRESSURE: 742 -4374.98 -39.1548 -80.3214 -39.1548 -4395.75 102.385 -80.3214 102.385 -3943.48 GPRESSURE: 742 -4324.32 -43.6783 -71.3058 -29.847 -4342.91 120.112 -54.9901 91.6626 -3877.49 ENERGY: 742 2979.2216 4025.0027 5799.5039 13.3890 -105226.2886 3569.5936 0.0000 0.0000 0.0000 -88839.5778 0.0000 -88839.5778 -88839.5778 0.0000 -4238.0725 -4181.5758 369451.9076 -4238.0725 -4181.5758 LINE MINIMIZER BRACKET: DX 3.75787e-07 3.38208e-06 DU -0.0002986 0.0049989 DUDX -196.736 -162.104 149.044 PRESSURE: 743 -4374.98 -39.1486 -80.3276 -39.1486 -4395.75 102.385 -80.3276 102.385 -3943.47 GPRESSURE: 743 -4324.31 -43.6732 -71.3073 -29.8404 -4342.91 120.115 -54.9901 91.6616 -3877.48 ENERGY: 743 2979.2275 4025.0017 5799.5032 13.3889 -105226.2976 3569.5984 0.0000 0.0000 0.0000 -88839.5778 0.0000 -88839.5778 -88839.5778 0.0000 -4238.0668 -4181.5686 369451.9076 -4238.0668 -4181.5686 LINE MINIMIZER BRACKET: DX 3.38208e-07 3.04388e-06 DU -3.35947e-05 0.0050325 DUDX -162.104 -130.992 149.044 PRESSURE: 744 -4374.97 -39.1431 -80.3376 -39.1431 -4395.75 102.384 -80.3376 102.384 -3943.46 GPRESSURE: 744 -4324.31 -43.6686 -71.3132 -29.8346 -4342.91 120.117 -54.9948 91.6598 -3877.47 ENERGY: 744 2979.2328 4025.0009 5799.5025 13.3889 -105226.3057 3569.6027 0.0000 0.0000 0.0000 -88839.5779 0.0000 -88839.5779 -88839.5779 0.0000 -4238.0617 -4181.5621 369451.9076 -4238.0617 -4181.5621 LINE MINIMIZER BRACKET: DX 3.04388e-07 2.73949e-06 DU -0.000151455 0.00518395 DUDX -130.992 -102.959 149.044 PRESSURE: 745 -4374.97 -39.1437 -80.3445 -39.1437 -4395.75 102.383 -80.3445 102.383 -3943.46 GPRESSURE: 745 -4324.3 -43.67 -71.3161 -29.8352 -4342.9 120.119 -54.9967 91.658 -3877.47 ENERGY: 745 2979.2376 4025.0001 5799.5018 13.3889 -105226.3141 3569.6066 0.0000 0.0000 0.0000 -88839.5791 0.0000 -88839.5791 -88839.5791 0.0000 -4238.0582 -4181.5573 369451.9076 -4238.0582 -4181.5573 LINE MINIMIZER BRACKET: DX 2.73949e-07 2.46554e-06 DU -0.00114809 0.00633204 DUDX -102.959 -77.7398 149.044 LINE MINIMIZER REDUCING GRADIENT FROM 86186.3 TO 86.1863 PRESSURE: 746 -4374.19 -37.1152 -80.1874 -37.1152 -4391.79 96.3731 -80.1874 96.3731 -3939.28 GPRESSURE: 746 -4325.66 -41.3465 -70.5714 -25.0733 -4345.95 119.298 -53.7762 87.3972 -3881.64 ENERGY: 746 2974.1993 4022.7569 5798.3645 13.3622 -105244.2547 3571.4919 0.0000 0.0000 0.0000 -88864.0798 0.0000 -88864.0798 -88864.0798 0.0000 -4235.0884 -4184.4198 369451.9076 -4235.0884 -4184.4198 PRESSURE: 747 -4380.19 -35.3561 -80.2015 -35.3561 -4394.65 90.5975 -80.2015 90.5975 -3941.4 GPRESSURE: 747 -4326.91 -39.082 -69.8191 -20.3591 -4348.78 118.487 -52.4785 83.0698 -3885.85 ENERGY: 747 2974.7487 4023.7610 5797.3911 13.3424 -105262.3641 3574.3745 0.0000 0.0000 0.0000 -88878.7464 0.0000 -88878.7464 -88878.7464 0.0000 -4238.7457 -4187.1815 369451.9076 -4238.7457 -4187.1815 PRESSURE: 748 -4412.14 -32.6019 -80.8562 -32.6019 -4421.26 80.0165 -80.8562 80.0165 -3964.9 GPRESSURE: 748 -4328.79 -34.5796 -68.4264 -10.9502 -4354.11 117.091 -49.8001 74.424 -3894.76 ENERGY: 748 2992.8174 4035.4372 5795.9668 13.3234 -105299.2905 3583.2106 0.0000 0.0000 0.0000 -88878.5352 0.0000 -88878.5352 -88878.5352 0.0000 -4266.1018 -4192.5521 369451.9076 -4266.1018 -4192.5521 LINE MINIMIZER BRACKET: DX 0.000341293 0.000682586 DU -14.6665 0.211215 DUDX -57608.8 -28883.7 29174.7 PRESSURE: 749 -4392.73 -33.8073 -80.4744 -33.8073 -4404.33 85.2705 -80.4744 85.2705 -3950.01 GPRESSURE: 749 -4327.99 -36.7918 -69.1629 -15.6534 -4351.48 117.832 -51.2152 78.8703 -3890.37 ENERGY: 749 2980.8371 4027.9340 5796.5972 13.3296 -105280.5886 3578.2269 0.0000 0.0000 0.0000 -88883.6638 0.0000 -88883.6638 -88883.6638 0.0000 -4249.0214 -4189.9499 369451.9076 -4249.0214 -4189.9499 LINE MINIMIZER BRACKET: DX 0.000337676 0.000344911 DU -4.91745 5.12866 DUDX -28883.7 -277.792 29174.7 WRITING COORDINATES TO DCD FILE AT STEP 750 WRITING COORDINATES TO RESTART FILE AT STEP 750 FINISHED WRITING RESTART COORDINATES The last position output (seq=750) takes 0.024 seconds, 3720.484 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 750 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=750) takes 0.003 seconds, 3720.484 MB of memory in use PRESSURE: 750 -4394.35 -33.6611 -80.4927 -33.6611 -4405.69 84.6873 -80.4927 84.6873 -3951.21 GPRESSURE: 750 -4328.07 -36.5555 -69.077 -15.1709 -4351.74 117.715 -51.0635 78.383 -3890.81 TIMING: 750 CPU: 9.01159, 0.0117739/step Wall: 9.01159, 0.0117739/step, 0.0106292 hours remaining, 3720.484375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 750 2981.7718 4028.5374 5796.5258 13.3287 -105282.4406 3578.6772 0.0000 0.0000 0.0000 -88883.5997 0.0000 -88883.5997 -88883.5997 0.0000 -4250.4153 -4190.2058 369451.9076 -4250.4153 -4190.2058 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 750 LINE MINIMIZER BRACKET: DX 0.000337676 3.44911e-05 DU -4.91745 0.0641099 DUDX -28883.7 -277.792 2656.47 PRESSURE: 751 -4392.89 -33.8011 -80.4878 -33.8011 -4404.45 85.2057 -80.4878 85.2057 -3950.13 GPRESSURE: 751 -4328 -36.7767 -69.1656 -15.6137 -4351.5 117.814 -51.2109 78.8146 -3890.42 ENERGY: 751 2980.9279 4027.9929 5796.5900 13.3295 -105280.7735 3578.2715 0.0000 0.0000 0.0000 -88883.6617 0.0000 -88883.6617 -88883.6617 0.0000 -4249.1575 -4189.9752 369451.9076 -4249.1575 -4189.9752 LINE MINIMIZER BRACKET: DX 0.000337676 3.44911e-06 DU -4.91745 0.00208381 DUDX -28883.7 -277.792 15.7503 LINE MINIMIZER REDUCING GRADIENT FROM 86540.4 TO 86.5404 PRESSURE: 752 -4397.41 -36.767 -77.5226 -36.767 -4410.22 87.3198 -77.5226 87.3198 -3962.48 GPRESSURE: 752 -4330.58 -41.6699 -66.5165 -19.871 -4358.32 119.756 -48.8264 79.9589 -3902.09 ENERGY: 752 2979.6845 4031.4544 5795.6811 13.2862 -105307.3913 3580.0542 0.0000 0.0000 0.0000 -88907.2309 0.0000 -88907.2309 -88907.2309 0.0000 -4256.7031 -4196.9961 369451.9076 -4256.7031 -4196.9961 PRESSURE: 753 -4408.95 -40.0937 -75.0544 -40.0937 -4422.68 89.4265 -75.0544 89.4265 -3981.5 GPRESSURE: 753 -4333.38 -46.6383 -63.9683 -24.2386 -4364.87 121.637 -46.4546 81.0174 -3913.9 ENERGY: 753 2985.2386 4037.8081 5794.8883 13.2513 -105334.3047 3582.8566 0.0000 0.0000 0.0000 -88920.2618 0.0000 -88920.2618 -88920.2618 0.0000 -4271.0439 -4204.0468 369451.9076 -4271.0439 -4204.0468 PRESSURE: 754 -4452.68 -48.1741 -71.5271 -48.1741 -4468.44 93.9231 -71.5271 93.9231 -4039.57 GPRESSURE: 754 -4339.27 -57.1395 -59.1385 -33.612 -4377.9 125.515 -41.6844 83.1547 -3937.89 ENERGY: 754 3016.6293 4059.1792 5793.6547 13.2070 -105389.1941 3591.6040 0.0000 0.0000 0.0000 -88914.9199 0.0000 -88914.9199 -88914.9199 0.0000 -4320.2286 -4218.3549 369451.9076 -4320.2286 -4218.3549 LINE MINIMIZER BRACKET: DX 0.000335499 0.000670998 DU -13.031 5.34196 DUDX -54899.9 -23311.7 39856.5 PRESSURE: 755 -4422.11 -42.8703 -73.4795 -42.8703 -4436.63 91.052 -73.4795 91.052 -4000.17 GPRESSURE: 755 -4335.61 -50.4548 -62.0869 -27.6192 -4369.87 123.058 -44.6417 81.8028 -3922.93 ENERGY: 755 2993.7824 4044.4242 5794.3734 13.2307 -105354.7096 3585.6209 0.0000 0.0000 0.0000 -88923.2779 0.0000 -88923.2779 -88923.2779 0.0000 -4286.3028 -4209.4708 369451.9076 -4286.3028 -4209.4708 LINE MINIMIZER BRACKET: DX 0.00025009 0.000420908 DU -3.01611 8.35807 DUDX -23311.7 224.582 39856.5 PRESSURE: 756 -4420.64 -42.5766 -73.6066 -42.5766 -4435.09 90.8897 -73.6066 90.8897 -3998.13 GPRESSURE: 756 -4335.4 -50.0638 -62.2535 -27.2721 -4369.41 122.916 -44.8054 81.7277 -3922.02 ENERGY: 756 2992.7591 4043.6904 5794.4219 13.2326 -105352.6756 3585.3182 0.0000 0.0000 0.0000 -88923.2534 0.0000 -88923.2534 -88923.2534 0.0000 -4284.6221 -4208.9429 369451.9076 -4284.6221 -4208.9429 LINE MINIMIZER BRACKET: DX 2.5009e-05 0.000420908 DU -0.0245656 8.35807 DUDX -2128.74 224.582 39856.5 PRESSURE: 757 -4421.96 -42.8334 -73.4959 -42.8334 -4436.46 91.0358 -73.4959 91.0358 -3999.95 GPRESSURE: 757 -4335.59 -50.4079 -62.1077 -27.5766 -4369.81 123.043 -44.6611 81.7956 -3922.83 ENERGY: 757 2993.6784 4044.3501 5794.3782 13.2309 -105354.4979 3585.5904 0.0000 0.0000 0.0000 -88923.2699 0.0000 -88923.2699 -88923.2699 0.0000 -4286.1244 -4209.4092 369451.9076 -4286.1244 -4209.4092 LINE MINIMIZER BRACKET: DX 2.5009e-06 0.000420908 DU -0.00807115 8.35807 DUDX -10.7805 224.582 39856.5 LINE MINIMIZER REDUCING GRADIENT FROM 86690.8 TO 86.6908 PRESSURE: 758 -4403.36 -36.0783 -75.8553 -36.0783 -4433.06 95.3868 -75.8553 95.3868 -3984.81 GPRESSURE: 758 -4329.78 -45.9546 -63.6753 -24.2015 -4373.92 126.396 -46.1444 84.5012 -3916.73 ENERGY: 758 2989.7591 4047.2328 5793.4982 13.1732 -105377.6772 3586.6846 0.0000 0.0000 0.0000 -88947.3293 0.0000 -88947.3293 -88947.3293 0.0000 -4273.7452 -4206.8118 369451.9076 -4273.7452 -4206.8118 PRESSURE: 759 -4391.49 -29.2935 -78.5394 -29.2935 -4436.19 100.053 -78.5394 100.053 -3976.22 GPRESSURE: 759 -4323.65 -41.4792 -65.2907 -20.7915 -4377.83 129.832 -47.6649 87.2811 -3910.68 ENERGY: 759 2991.9082 4052.4509 5792.7000 13.1281 -105401.0825 3588.8317 0.0000 0.0000 0.0000 -88962.0636 0.0000 -88962.0636 -88962.0636 0.0000 -4267.9677 -4204.0537 369451.9076 -4267.9677 -4204.0537 PRESSURE: 760 -4388.27 -15.9832 -84.6737 -15.9832 -4461.71 110.283 -84.6737 110.283 -3978.33 GPRESSURE: 760 -4310.72 -32.7829 -68.5035 -14.2059 -4384.66 136.915 -50.6181 93.0072 -3898.33 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 760 3014.2810 4069.9026 5791.3520 13.0751 -105448.5323 3596.3693 0.0000 0.0000 0.0000 -88963.5523 0.0000 -88963.5523 -88963.5523 0.0000 -4276.1040 -4197.9044 369451.9076 -4276.1040 -4197.9044 PRESSURE: 761 -4462.18 9.65833 -100.662 9.65833 -4590.49 134.797 -100.662 134.797 -4059.05 GPRESSURE: 761 -4280.4 -16.1364 -75.5226 -1.76584 -4395.07 152.314 -56.9797 105.495 -3871.93 ENERGY: 761 3131.0701 4132.9077 5789.6503 13.1197 -105546.0121 3625.1399 0.0000 0.0000 0.0000 -88854.1244 0.0000 -88854.1244 -88854.1244 0.0000 -4370.5721 -4182.4693 369451.9076 -4370.5721 -4182.4693 LINE MINIMIZER BRACKET: DX 0.000661798 0.0013236 DU -1.48874 109.428 DUDX -30270.4 26082.5 139921 PRESSURE: 762 -4386.37 -22.1278 -81.6695 -22.1278 -4446.73 105.411 -81.6695 105.411 -3974.24 GPRESSURE: 762 -4316.81 -36.8023 -66.9726 -17.2571 -4381.63 133.608 -49.2133 90.3304 -3904.12 ENERGY: 762 3000.9975 4060.7070 5791.9312 13.0933 -105426.5946 3592.3548 0.0000 0.0000 0.0000 -88967.5108 0.0000 -88967.5108 -88967.5108 0.0000 -4269.1141 -4200.8535 369451.9076 -4269.1141 -4200.8535 LINE MINIMIZER BRACKET: DX 0.000357172 0.000304626 DU -5.44724 3.95851 DUDX -30270.4 131.461 26082.5 PRESSURE: 763 -4386.53 -22.8398 -81.3555 -22.8398 -4445.37 104.872 -81.3555 104.872 -3974.11 GPRESSURE: 763 -4317.51 -37.2663 -66.8148 -17.6052 -4381.29 133.24 -49.0715 90.0339 -3904.79 ENERGY: 763 2999.7733 4059.7587 5792.0038 13.0961 -105424.0444 3591.9454 0.0000 0.0000 0.0000 -88967.4671 0.0000 -88967.4671 -88967.4671 0.0000 -4268.6684 -4201.1981 369451.9076 -4268.6684 -4201.1981 LINE MINIMIZER BRACKET: DX 3.57172e-05 0.000304626 DU -0.0436733 3.95851 DUDX -2910.09 131.461 26082.5 PRESSURE: 764 -4386.37 -22.2019 -81.6326 -22.2019 -4446.58 105.358 -81.6326 105.358 -3974.21 GPRESSURE: 764 -4316.87 -36.8517 -66.9524 -17.2948 -4381.59 133.573 -49.1943 90.3017 -3904.18 ENERGY: 764 3000.8719 4060.6109 5791.9384 13.0936 -105426.3279 3592.3133 0.0000 0.0000 0.0000 -88967.4998 0.0000 -88967.4998 -88967.4998 0.0000 -4269.0540 -4200.8760 369451.9076 -4269.0540 -4200.8760 LINE MINIMIZER BRACKET: DX 3.57172e-06 0.000304626 DU -0.0110525 3.95851 DUDX -172.795 131.461 26082.5 PRESSURE: 765 -4386.37 -22.1346 -81.6667 -22.1346 -4446.71 105.406 -81.6667 105.406 -3974.23 GPRESSURE: 765 -4316.81 -36.8066 -66.9716 -17.2602 -4381.62 133.604 -49.2124 90.3275 -3904.12 ENERGY: 765 3000.9849 4060.6973 5791.9320 13.0933 -105426.5648 3592.3506 0.0000 0.0000 0.0000 -88967.5066 0.0000 -88967.5066 -88967.5066 0.0000 -4269.1047 -4200.8523 369451.9076 -4269.1047 -4200.8523 LINE MINIMIZER BRACKET: DX 3.57172e-07 0.000304626 DU -0.00422933 3.95851 DUDX 101.011 131.461 26082.5 PRESSURE: 766 -4386.37 -22.1278 -81.6695 -22.1278 -4446.73 105.411 -81.6695 105.411 -3974.24 GPRESSURE: 766 -4316.81 -36.8023 -66.9726 -17.2571 -4381.63 133.608 -49.2133 90.3304 -3904.12 ENERGY: 766 3000.9975 4060.7070 5791.9312 13.0933 -105426.5946 3592.3548 0.0000 0.0000 0.0000 -88967.5108 0.0000 -88967.5108 -88967.5108 0.0000 -4269.1141 -4200.8535 369451.9076 -4269.1141 -4200.8535 LINE MINIMIZER REDUCING GRADIENT FROM 91903.9 TO 91.9039 PRESSURE: 767 -4342.02 -26.9837 -76.8673 -26.9837 -4430.78 104.917 -76.8673 104.917 -3916.78 GPRESSURE: 767 -4312.05 -42.1046 -70.322 -22.8991 -4394.71 135.225 -51.1122 89.3287 -3878.86 ENERGY: 767 2984.3692 4066.4674 5790.3685 13.0896 -105457.0868 3595.5923 0.0000 0.0000 0.0000 -89007.1999 0.0000 -89007.1999 -89007.1999 0.0000 -4229.8586 -4195.2083 369451.9076 -4229.8586 -4195.2083 PRESSURE: 768 -4325.11 -32.8617 -72.6857 -32.8617 -4443.12 104.728 -72.6857 104.728 -3887.01 GPRESSURE: 768 -4305.66 -47.3786 -74.1703 -28.7337 -4406.53 136.557 -53.4624 88.0059 -3853.31 ENERGY: 768 2991.5461 4081.9124 5789.2040 13.1152 -105488.3981 3603.4614 0.0000 0.0000 0.0000 -89009.1591 0.0000 -89009.1591 -89009.1591 0.0000 -4218.4170 -4188.4978 369451.9076 -4218.4170 -4188.4978 PRESSURE: 769 -4373.31 -47.5536 -66.6093 -47.5536 -4551.51 104.577 -66.6093 104.577 -3909.91 GPRESSURE: 769 -4286.94 -57.5261 -83.9117 -40.5729 -4425.35 138.02 -59.9512 83.9238 -3800.59 ENERGY: 769 3078.4495 4141.6660 5788.0331 13.2541 -105553.3965 3633.9961 0.0000 0.0000 0.0000 -88897.9976 0.0000 -88897.9976 -88897.9976 0.0000 -4278.2435 -4170.9575 369451.9076 -4278.2435 -4170.9575 LINE MINIMIZER BRACKET: DX 0.000634523 0.00126905 DU -1.95926 111.162 DUDX -32682.9 26976 149098 PRESSURE: 770 -4329.23 -30.0809 -74.5033 -30.0809 -4433.9 104.849 -74.5033 104.849 -3896.84 GPRESSURE: 770 -4308.67 -45 -72.392 -26.0761 -4401.19 136.063 -52.3722 88.7129 -3864.71 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 770 2985.3717 4073.7881 5789.6777 13.1001 -105474.1264 3599.3452 0.0000 0.0000 0.0000 -89012.8436 0.0000 -89012.8436 -89012.8436 0.0000 -4219.9912 -4191.5233 369451.9076 -4219.9912 -4191.5233 LINE MINIMIZER BRACKET: DX 0.000349847 0.000284677 DU -5.64374 3.68448 DUDX -32682.9 133.144 26976 PRESSURE: 771 -4330.13 -29.7784 -74.7302 -29.7784 -4433.21 104.846 -74.7302 104.846 -3898.46 GPRESSURE: 771 -4309.02 -44.7325 -72.175 -25.7748 -4400.56 135.979 -52.239 88.7727 -3866.13 ENERGY: 771 2984.9452 4072.9238 5789.7413 13.0986 -105472.4095 3598.9057 0.0000 0.0000 0.0000 -89012.7948 0.0000 -89012.7948 -89012.7948 0.0000 -4220.5963 -4191.9058 369451.9076 -4220.5963 -4191.9058 LINE MINIMIZER BRACKET: DX 3.49847e-05 0.000284677 DU -0.0487869 3.68448 DUDX -3155.45 133.144 26976 PRESSURE: 772 -4329.32 -30.0462 -74.526 -30.0462 -4433.83 104.839 -74.526 104.839 -3897.01 GPRESSURE: 772 -4308.71 -44.9689 -72.3699 -26.0413 -4401.13 136.045 -52.3584 88.7095 -3864.86 ENERGY: 772 2985.3258 4073.7004 5789.6840 13.0999 -105473.9596 3599.3006 0.0000 0.0000 0.0000 -89012.8489 0.0000 -89012.8489 -89012.8489 0.0000 -4220.0531 -4191.5674 369451.9076 -4220.0531 -4191.5674 LINE MINIMIZER BRACKET: DX 3.14862e-05 3.49847e-06 DU -0.054079 0.00529213 DUDX -3155.45 -195.843 133.144 PRESSURE: 773 -4329.32 -30.0506 -74.5244 -30.0506 -4433.84 104.84 -74.5244 104.84 -3896.99 GPRESSURE: 773 -4308.71 -44.9725 -72.3729 -26.0455 -4401.14 136.047 -52.3605 88.7096 -3864.85 ENERGY: 773 2985.3303 4073.7092 5789.6833 13.0999 -105473.9777 3599.3051 0.0000 0.0000 0.0000 -89012.8499 0.0000 -89012.8499 -89012.8499 0.0000 -4220.0484 -4191.5645 369451.9076 -4220.0484 -4191.5645 LINE MINIMIZER BRACKET: DX 3.49847e-07 3.14862e-06 DU -0.000973646 0.00626577 DUDX -195.843 -162.949 133.144 PRESSURE: 774 -4329.32 -30.0559 -74.5212 -30.0559 -4433.84 104.842 -74.5212 104.842 -3896.99 GPRESSURE: 774 -4308.72 -44.9775 -72.3738 -26.0508 -4401.14 136.05 -52.3607 88.7109 -3864.84 ENERGY: 774 2985.3344 4073.7170 5789.6828 13.1000 -105473.9990 3599.3091 0.0000 0.0000 0.0000 -89012.8557 0.0000 -89012.8557 -89012.8557 0.0000 -4220.0493 -4191.5670 369451.9076 -4220.0493 -4191.5670 LINE MINIMIZER BRACKET: DX 3.14862e-07 2.83376e-06 DU -0.00581278 0.0120786 DUDX -162.949 -133.362 133.144 PRESSURE: 775 -4329.31 -30.0599 -74.5223 -30.0599 -4433.85 104.844 -74.5223 104.844 -3896.97 GPRESSURE: 775 -4308.71 -44.9814 -72.3783 -26.055 -4401.15 136.052 -52.3643 88.7128 -3864.83 ENERGY: 775 2985.3381 4073.7241 5789.6823 13.1000 -105474.0118 3599.3127 0.0000 0.0000 0.0000 -89012.8546 0.0000 -89012.8546 -89012.8546 0.0000 -4220.0435 -4191.5628 369451.9076 -4220.0435 -4191.5628 LINE MINIMIZER BRACKET: DX 3.14862e-07 2.83376e-07 DU -0.00581278 0.0011413 DUDX -162.949 -133.362 -106.835 PRESSURE: 776 -4329.32 -30.0559 -74.5212 -30.0559 -4433.84 104.842 -74.5212 104.842 -3896.99 GPRESSURE: 776 -4308.72 -44.9775 -72.3738 -26.0508 -4401.14 136.05 -52.3607 88.7109 -3864.84 ENERGY: 776 2985.3344 4073.7170 5789.6828 13.1000 -105473.9990 3599.3091 0.0000 0.0000 0.0000 -89012.8557 0.0000 -89012.8557 -89012.8557 0.0000 -4220.0493 -4191.5670 369451.9076 -4220.0493 -4191.5670 LINE MINIMIZER REDUCING GRADIENT FROM 85506.2 TO 85.5062 PRESSURE: 777 -4277.72 -40.5647 -62.1242 -40.5647 -4394.38 111.709 -62.1242 111.709 -3868.59 GPRESSURE: 777 -4286.88 -52.1575 -74.1615 -31.7375 -4393.46 140.127 -52.7786 93.8912 -3866.71 ENERGY: 777 2971.7387 4071.6795 5788.2472 13.0800 -105498.5563 3603.0613 0.0000 0.0000 0.0000 -89050.7497 0.0000 -89050.7497 -89050.7497 0.0000 -4180.2284 -4182.3513 369451.9076 -4180.2284 -4182.3513 PRESSURE: 778 -4251.29 -52.5107 -50.2871 -52.5107 -4382.13 118.775 -50.2871 118.775 -3865.91 GPRESSURE: 778 -4263.88 -59.4274 -76.3395 -37.4645 -4384.58 143.499 -53.5824 98.308 -3868.27 ENERGY: 778 2981.3668 4078.4103 5787.1919 13.0756 -105523.8515 3611.1245 0.0000 0.0000 0.0000 -89052.6823 0.0000 -89052.6823 -89052.6823 0.0000 -4166.4413 -4172.2444 369451.9076 -4166.4413 -4172.2444 PRESSURE: 779 -4272.96 -81.2295 -28.0488 -81.2295 -4438.63 133.915 -28.0488 133.915 -3937.04 GPRESSURE: 779 -4213.23 -74.5616 -81.6634 -49.4812 -4362.23 148.53 -56.2563 105.197 -3869.67 ENERGY: 779 3071.3977 4117.8150 5786.2569 13.1162 -105576.4625 3640.9525 0.0000 0.0000 0.0000 -88946.9242 0.0000 -88946.9242 -88946.9242 0.0000 -4216.2103 -4148.3801 369451.9076 -4216.2103 -4148.3801 LINE MINIMIZER BRACKET: DX 0.000651369 0.00130274 DU -1.93261 105.758 DUDX -30484.8 24915.1 137983 PRESSURE: 780 -4259.91 -47.0175 -55.4421 -47.0175 -4384.2 115.647 -55.4421 115.647 -3863.89 GPRESSURE: 780 -4274.24 -56.1909 -75.2474 -34.9234 -4388.66 142.133 -53.1063 96.4895 -3867.58 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 780 2974.1829 4074.3254 5787.6162 13.0756 -105512.4056 3606.9781 0.0000 0.0000 0.0000 -89056.2275 0.0000 -89056.2275 -89056.2275 0.0000 -4169.3371 -4176.8284 369451.9076 -4169.3371 -4176.8284 LINE MINIMIZER BRACKET: DX 0.000360341 0.000291028 DU -5.47785 3.54524 DUDX -30484.8 97.1351 24915.1 PRESSURE: 781 -4261.35 -46.3429 -56.1208 -46.3429 -4384.81 115.25 -56.1208 115.25 -3864 GPRESSURE: 781 -4275.52 -55.7765 -75.1485 -34.5955 -4389.12 141.942 -53.0843 96.2417 -3867.49 ENERGY: 781 2973.6178 4073.9405 5787.6740 13.0758 -105510.9935 3606.5262 0.0000 0.0000 0.0000 -89056.1590 0.0000 -89056.1590 -89056.1590 0.0000 -4170.0504 -4177.3755 369451.9076 -4170.0504 -4177.3755 LINE MINIMIZER BRACKET: DX 3.60341e-05 0.000291028 DU -0.0684733 3.54524 DUDX -2967.45 97.1351 24915.1 PRESSURE: 782 -4260.05 -46.9553 -55.5097 -46.9553 -4384.26 115.612 -55.5097 115.612 -3863.9 GPRESSURE: 782 -4274.37 -56.1551 -75.2374 -34.8959 -4388.71 142.118 -53.1036 96.4681 -3867.57 ENERGY: 782 2974.1231 4074.2857 5787.6219 13.0756 -105512.2637 3606.9323 0.0000 0.0000 0.0000 -89056.2250 0.0000 -89056.2250 -89056.2250 0.0000 -4169.4043 -4176.8827 369451.9076 -4169.4043 -4176.8827 LINE MINIMIZER BRACKET: DX 3.60341e-06 0.000291028 DU -0.00247571 3.54524 DUDX -209.255 97.1351 24915.1 PRESSURE: 783 -4259.93 -47.0117 -55.4475 -47.0117 -4384.21 115.645 -55.4475 115.645 -3863.9 GPRESSURE: 783 -4274.25 -56.1877 -75.2451 -34.9209 -4388.67 142.134 -53.1046 96.4894 -3867.59 ENERGY: 783 2974.1768 4074.3214 5787.6167 13.0756 -105512.3924 3606.9735 0.0000 0.0000 0.0000 -89056.2282 0.0000 -89056.2282 -89056.2282 0.0000 -4169.3447 -4176.8348 369451.9076 -4169.3447 -4176.8348 LINE MINIMIZER BRACKET: DX 3.24307e-06 3.60341e-07 DU -0.00320865 0.000732939 DUDX -209.255 66.4362 97.1351 LINE MINIMIZER REDUCING GRADIENT FROM 97436.7 TO 97.4367 PRESSURE: 784 -4258.93 -41.5567 -52.4512 -41.5567 -4392.35 121.574 -52.4512 121.574 -3870.65 GPRESSURE: 784 -4264.98 -45.0451 -78.8315 -24.5499 -4388.31 141.735 -55.571 101.57 -3877.36 ENERGY: 784 2975.1868 4066.4369 5786.1066 13.0109 -105549.5169 3613.2145 0.0000 0.0000 0.0000 -89095.5611 0.0000 -89095.5611 -89095.5611 0.0000 -4173.9760 -4176.8828 369451.9076 -4173.9760 -4176.8828 PRESSURE: 785 -4286.97 -36.7595 -49.26 -36.7595 -4430.64 127.473 -49.26 127.473 -3906.51 GPRESSURE: 785 -4254.19 -33.4898 -82.1458 -13.7296 -4386.73 140.957 -57.8395 106.367 -3886.53 ENERGY: 785 3000.0678 4069.2526 5784.9707 12.9836 -105587.3804 3624.3340 0.0000 0.0000 0.0000 -89095.7717 0.0000 -89095.7717 -89095.7717 0.0000 -4208.0430 -4175.8195 369451.9076 -4208.0430 -4175.8195 PRESSURE: 786 -4429.36 -30.1119 -41.7849 -30.1119 -4598.7 138.71 -41.7849 138.71 -4064.86 GPRESSURE: 786 -4227.14 -9.98165 -87.6723 8.37644 -4380.34 137.373 -61.5291 114.204 -3902.38 ENERGY: 786 3122.6589 4107.1949 5783.8263 13.0406 -105665.7971 3662.1418 0.0000 0.0000 0.0000 -88976.9346 0.0000 -88976.9346 -88976.9346 0.0000 -4364.3075 -4169.9532 369451.9076 -4364.3075 -4169.9532 LINE MINIMIZER BRACKET: DX 0.000601806 0.00120361 DU -0.210583 118.837 DUDX -32935.7 32177.4 166195 PRESSURE: 787 -4269.35 -39.0135 -50.8182 -39.0135 -4408 124.558 -50.8182 124.558 -3885.09 GPRESSURE: 787 -4259.59 -39.2178 -80.493 -19.0978 -4387.74 141.395 -56.6928 104.037 -3882.02 ENERGY: 787 2984.7696 4066.5184 5785.4854 12.9924 -105568.5167 3618.2112 0.0000 0.0000 0.0000 -89100.5396 0.0000 -89100.5396 -89100.5396 0.0000 -4187.4785 -4176.4519 369451.9076 -4187.4785 -4176.4519 LINE MINIMIZER BRACKET: DX 0.00030414 0.000297666 DU -4.97849 4.76791 DUDX -32935.7 -134.548 32177.4 PRESSURE: 788 -4270.83 -38.7893 -50.6237 -38.7893 -4409.93 124.887 -50.6237 124.887 -3886.93 GPRESSURE: 788 -4259.11 -38.6596 -80.6199 -18.5726 -4387.66 141.394 -56.769 104.312 -3882.49 ENERGY: 788 2986.0354 4066.6735 5785.4298 12.9911 -105570.4117 3618.7682 0.0000 0.0000 0.0000 -89100.5136 0.0000 -89100.5136 -89100.5136 0.0000 -4189.2296 -4176.4200 369451.9076 -4189.2296 -4176.4200 LINE MINIMIZER BRACKET: DX 0.00030414 2.97666e-05 DU -4.97849 0.0260496 DUDX -32935.7 -134.548 3086.5 PRESSURE: 789 -4269.48 -38.9809 -50.8051 -38.9809 -4408.18 124.586 -50.8051 124.586 -3885.28 GPRESSURE: 789 -4259.53 -39.1523 -80.5113 -19.0352 -4387.72 141.391 -56.7065 104.06 -3882.07 ENERGY: 789 2984.8935 4066.5327 5785.4798 12.9923 -105568.7006 3618.2664 0.0000 0.0000 0.0000 -89100.5359 0.0000 -89100.5359 -89100.5359 0.0000 -4187.6446 -4176.4431 369451.9076 -4187.6446 -4176.4431 LINE MINIMIZER BRACKET: DX 0.00030414 2.97666e-06 DU -4.97849 0.00378725 DUDX -32935.7 -134.548 187.009 PRESSURE: 790 -4269.36 -39.0082 -50.8152 -39.0082 -4408.02 124.561 -50.8152 124.561 -3885.11 GPRESSURE: 790 -4259.59 -39.209 -80.493 -19.0896 -4387.74 141.395 -56.6924 104.04 -3882.03 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 790 2984.7820 4066.5198 5785.4849 12.9924 -105568.5368 3618.2167 0.0000 0.0000 0.0000 -89100.5410 0.0000 -89100.5410 -89100.5410 0.0000 -4187.4968 -4176.4528 369451.9076 -4187.4968 -4176.4528 LINE MINIMIZER BRACKET: DX 2.97666e-07 2.67899e-06 DU -0.001351 0.00513824 DUDX -134.548 -102.413 187.009 PRESSURE: 791 -4269.37 -39.0035 -50.8181 -39.0035 -4408.04 124.565 -50.8181 124.565 -3885.13 GPRESSURE: 791 -4259.58 -39.2014 -80.4992 -19.0823 -4387.74 141.396 -56.698 104.044 -3882.03 ENERGY: 791 2984.7931 4066.5211 5785.4844 12.9924 -105568.5538 3618.2217 0.0000 0.0000 0.0000 -89100.5412 0.0000 -89100.5412 -89100.5412 0.0000 -4187.5124 -4176.4527 369451.9076 -4187.5124 -4176.4527 LINE MINIMIZER BRACKET: DX 2.67899e-07 2.41109e-06 DU -0.000189787 0.00532803 DUDX -102.413 -73.4818 187.009 LINE MINIMIZER REDUCING GRADIENT FROM 83594.4 TO 83.5944 PRESSURE: 792 -4304.6 -45.6076 -50.1819 -45.6076 -4448.02 121.366 -50.1819 121.366 -3909.45 GPRESSURE: 792 -4278 -45.5062 -77.4454 -30.3325 -4399.9 132.315 -53.2662 102.151 -3890.82 ENERGY: 792 2990.0827 4057.8558 5783.9630 13.0238 -105605.0752 3624.2590 0.0000 0.0000 0.0000 -89135.8910 0.0000 -89135.8910 -89135.8910 0.0000 -4220.6919 -4189.5724 369451.9076 -4220.6919 -4189.5724 PRESSURE: 793 -4365.59 -52.6769 -49.8532 -52.6769 -4515.16 117.967 -49.8532 117.967 -3959.08 GPRESSURE: 793 -4295.82 -51.9368 -74.378 -41.6608 -4412.04 122.768 -49.8091 99.8009 -3898.96 ENERGY: 793 3016.8885 4060.8607 5782.8149 13.1136 -105642.3871 3634.3466 0.0000 0.0000 0.0000 -89134.3628 0.0000 -89134.3628 -89134.3628 0.0000 -4279.9453 -4202.2723 369451.9076 -4279.9453 -4202.2723 LINE MINIMIZER BRACKET: DX 0.000644099 0.000644099 DU -35.3498 1.52813 DUDX -83594.4 -26284.8 30982 PRESSURE: 794 -4329.53 -48.7463 -49.9667 -48.7463 -4475.48 119.864 -49.9667 119.864 -3929.02 GPRESSURE: 794 -4286.4 -48.3887 -76.0118 -35.4732 -4405.51 128.034 -51.6533 101.16 -3894.58 ENERGY: 794 2999.7070 4057.7937 5783.3899 13.0577 -105622.1246 3628.3726 0.0000 0.0000 0.0000 -89139.8037 0.0000 -89139.8037 -89139.8037 0.0000 -4244.6744 -4195.4971 369451.9076 -4244.6744 -4195.4971 LINE MINIMIZER BRACKET: DX 0.000295387 0.000348711 DU -3.91272 5.44085 DUDX -26284.8 -31.3133 30982 LINE MINIMIZER REDUCING GRADIENT FROM 76718.8 TO 76.7188 PRESSURE: 795 -4319.99 -50.439 -52.2571 -50.439 -4472.74 122.371 -52.2571 122.371 -3929.39 GPRESSURE: 795 -4283.36 -50.17 -76.1845 -38.9314 -4403.92 126.344 -52.3891 101.471 -3896.43 ENERGY: 795 2994.1054 4051.8411 5782.5809 13.0933 -105632.3842 3630.0425 0.0000 0.0000 0.0000 -89160.7209 0.0000 -89160.7209 -89160.7209 0.0000 -4240.7054 -4194.5684 369451.9076 -4240.7054 -4194.5684 PRESSURE: 796 -4316.3 -52.3754 -54.8148 -52.3754 -4475.78 124.9 -54.8148 124.9 -3935.76 GPRESSURE: 796 -4280.36 -52.0479 -76.4456 -42.5318 -4402.02 124.593 -53.2127 101.68 -3898.35 ENERGY: 796 2993.8574 4048.5601 5781.8625 13.1424 -105642.7644 3632.5969 0.0000 0.0000 0.0000 -89172.7451 0.0000 -89172.7451 -89172.7451 0.0000 -4242.6154 -4193.5748 369451.9076 -4242.6154 -4193.5748 PRESSURE: 797 -4326.3 -56.7772 -60.6712 -56.7772 -4500.05 129.857 -60.6712 129.857 -3966.68 GPRESSURE: 797 -4274.26 -55.9322 -77.1574 -49.9857 -4398.1 120.699 -55.0008 101.63 -3902.53 ENERGY: 797 3009.5815 4049.9158 5780.6958 13.2819 -105664.1838 3640.4209 0.0000 0.0000 0.0000 -89170.2879 0.0000 -89170.2879 -89170.2879 0.0000 -4264.3461 -4191.6321 369451.9076 -4264.3461 -4191.6321 LINE MINIMIZER BRACKET: DX 0.000330528 0.000661055 DU -12.0242 2.45718 DUDX -50012.3 -23234.5 30650.3 PRESSURE: 798 -4317.89 -54.1103 -57.2601 -54.1103 -4483.38 127.056 -57.2601 127.056 -3946.22 GPRESSURE: 798 -4277.86 -53.6204 -76.7715 -45.6249 -4400.46 122.977 -54.0031 101.737 -3900.19 ENERGY: 798 2997.9694 4047.8573 5781.3155 13.1957 -105651.9885 3635.5205 0.0000 0.0000 0.0000 -89176.1301 0.0000 -89176.1301 -89176.1301 0.0000 -4249.1611 -4192.8397 369451.9076 -4249.1611 -4192.8397 LINE MINIMIZER BRACKET: DX 0.000284942 0.000376113 DU -3.38494 5.84213 DUDX -23234.5 -69.4822 30650.3 LINE MINIMIZER REDUCING GRADIENT FROM 80581 TO 80.581 PRESSURE: 799 -4309.21 -53.2088 -60.8968 -53.2088 -4479.08 129.299 -60.8968 129.299 -3935.76 GPRESSURE: 799 -4274.88 -48.87 -77.1381 -40.5869 -4404.2 123.18 -55.751 101.937 -3894.59 ENERGY: 799 2990.9556 4041.9202 5780.3206 13.2159 -105660.7388 3636.9160 0.0000 0.0000 0.0000 -89197.4105 0.0000 -89197.4105 -89197.4105 0.0000 -4241.3503 -4191.2245 369451.9076 -4241.3503 -4191.2245 PRESSURE: 800 -4306.71 -52.4375 -64.6643 -52.4375 -4481.17 131.639 -64.6643 131.639 -3931.57 GPRESSURE: 800 -4271.96 -44.1081 -77.4679 -35.5786 -4407.78 123.438 -57.428 102.19 -3889.09 TIMING: 800 CPU: 9.60512, 0.0118705/step Wall: 9.60512, 0.0118705/step, 0.0105515 hours remaining, 3720.484375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 800 2989.2938 4038.2957 5779.4064 13.2435 -105669.8286 3639.2321 0.0000 0.0000 0.0000 -89210.3571 0.0000 -89210.3571 -89210.3571 0.0000 -4239.8165 -4189.6109 369451.9076 -4239.8165 -4189.6109 PRESSURE: 801 -4319.89 -51.5912 -72.524 -51.5912 -4503.9 135.959 -72.524 135.959 -3941.27 GPRESSURE: 801 -4265.9 -34.8795 -77.9456 -25.992 -4413.95 123.488 -60.4819 102.225 -3877.7 ENERGY: 801 3001.9694 4038.0894 5777.8311 13.3208 -105688.5317 3646.6867 0.0000 0.0000 0.0000 -89210.6344 0.0000 -89210.6344 -89210.6344 0.0000 -4255.0171 -4185.8499 369451.9076 -4255.0171 -4185.8499 PRESSURE: 802 -4417.34 -52.3935 -90.294 -52.3935 -4623.12 144.2 -90.294 144.2 -4033.44 GPRESSURE: 802 -4250.84 -17.7469 -78.9596 -8.58795 -4422.09 122.597 -66.1196 101.389 -3853.7 ENERGY: 802 3091.4672 4066.4915 5775.7785 13.5577 -105727.9033 3673.3897 0.0000 0.0000 0.0000 -89107.2186 0.0000 -89107.2186 -89107.2186 0.0000 -4357.9663 -4175.5437 369451.9076 -4357.9663 -4175.5437 LINE MINIMIZER BRACKET: DX 0.000635994 0.00127199 DU -0.277312 103.416 DUDX -27171.7 26644.7 136480 PRESSURE: 803 -4310.39 -51.9217 -68.5911 -51.9217 -4489.56 133.916 -68.5911 133.916 -3933.41 GPRESSURE: 803 -4268.94 -39.3916 -77.7265 -30.6593 -4411.02 123.563 -59.0165 102.309 -3883.29 ENERGY: 803 2993.0702 4037.0089 5778.5629 13.2792 -105679.1969 3642.5437 0.0000 0.0000 0.0000 -89214.7320 0.0000 -89214.7320 -89214.7320 0.0000 -4244.4511 -4187.7497 369451.9076 -4244.4511 -4187.7497 LINE MINIMIZER BRACKET: DX 0.000323117 0.000312877 DU -4.37494 4.09763 DUDX -27171.7 103.566 26644.7 PRESSURE: 804 -4309.77 -51.9614 -68.1911 -51.9614 -4488.46 133.696 -68.1911 133.696 -3932.97 GPRESSURE: 804 -4269.28 -39.8595 -77.6997 -31.1428 -4410.73 123.562 -58.862 102.306 -3883.91 ENERGY: 804 2992.4450 4037.0281 5778.6433 13.2753 -105678.2806 3642.1686 0.0000 0.0000 0.0000 -89214.7203 0.0000 -89214.7203 -89214.7203 0.0000 -4243.7349 -4187.9734 369451.9076 -4243.7349 -4187.9734 LINE MINIMIZER BRACKET: DX 3.23117e-05 0.000312877 DU -0.0116714 4.09763 DUDX -2629.72 103.566 26644.7 PRESSURE: 805 -4310.31 -51.9214 -68.5411 -51.9214 -4489.44 133.892 -68.5411 133.892 -3933.36 GPRESSURE: 805 -4268.97 -39.439 -77.7181 -30.7093 -4411 123.563 -58.9941 102.31 -3883.37 ENERGY: 805 2992.9979 4037.0098 5778.5718 13.2788 -105679.0970 3642.5014 0.0000 0.0000 0.0000 -89214.7374 0.0000 -89214.7374 -89214.7374 0.0000 -4244.3705 -4187.7774 369451.9076 -4244.3705 -4187.7774 LINE MINIMIZER BRACKET: DX 2.87117e-05 3.59999e-06 DU -0.0170233 0.0053519 DUDX -2629.72 -200.969 103.566 PRESSURE: 806 -4310.32 -51.9204 -68.5452 -51.9204 -4489.45 133.893 -68.5452 133.893 -3933.37 GPRESSURE: 806 -4268.97 -39.433 -77.7182 -30.7032 -4411 123.562 -58.9957 102.308 -3883.36 ENERGY: 806 2993.0051 4037.0097 5778.5709 13.2788 -105679.1065 3642.5056 0.0000 0.0000 0.0000 -89214.7365 0.0000 -89214.7365 -89214.7365 0.0000 -4244.3781 -4187.7741 369451.9076 -4244.3781 -4187.7741 LINE MINIMIZER BRACKET: DX 2.87117e-05 3.59999e-07 DU -0.0170233 0.000902701 DUDX -2629.72 -200.969 -170.546 PRESSURE: 807 -4310.31 -51.9214 -68.5411 -51.9214 -4489.44 133.892 -68.5411 133.892 -3933.36 GPRESSURE: 807 -4268.97 -39.439 -77.7181 -30.7093 -4411 123.563 -58.9942 102.31 -3883.37 ENERGY: 807 2992.9979 4037.0098 5778.5718 13.2788 -105679.0969 3642.5014 0.0000 0.0000 0.0000 -89214.7373 0.0000 -89214.7373 -89214.7373 0.0000 -4244.3705 -4187.7774 369451.9076 -4244.3705 -4187.7774 LINE MINIMIZER REDUCING GRADIENT FROM 76297.7 TO 76.2977 PRESSURE: 808 -4331.59 -57.2723 -62.191 -57.2723 -4489.29 130.246 -62.191 130.246 -3941.89 GPRESSURE: 808 -4273.85 -41.0715 -66.0386 -31.6636 -4418.99 120.312 -52.0607 100.983 -3884.92 ENERGY: 808 2995.1646 4031.8392 5776.6429 13.2488 -105711.4495 3646.2635 0.0000 0.0000 0.0000 -89248.2906 0.0000 -89248.2906 -89248.2906 0.0000 -4254.2562 -4192.5856 369451.9076 -4254.2562 -4192.5856 PRESSURE: 809 -4376.93 -62.8102 -56.9472 -62.8102 -4512.08 126.911 -56.9472 126.911 -3973.14 GPRESSURE: 809 -4277.98 -43.344 -54.7167 -33.2981 -4425.93 116.955 -45.4803 99.4637 -3886.55 ENERGY: 809 3017.3355 4035.0017 5775.3266 13.2557 -105744.3928 3653.6100 0.0000 0.0000 0.0000 -89249.8634 0.0000 -89249.8634 -89249.8634 0.0000 -4287.3820 -4196.8195 369451.9076 -4287.3820 -4196.8195 PRESSURE: 810 -4540.69 -72.968 -49.0379 -72.968 -4626.89 119.93 -49.0379 119.93 -4103.2 GPRESSURE: 810 -4284.5 -48.6982 -32.4092 -37.5461 -4436.97 108.709 -32.6142 94.7286 -3889.33 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 810 3123.2021 4066.3885 5774.6136 13.3838 -105812.5460 3679.5430 0.0000 0.0000 0.0000 -89155.4150 0.0000 -89155.4150 -89155.4150 0.0000 -4423.5937 -4203.6006 369451.9076 -4423.5937 -4203.6006 LINE MINIMIZER BRACKET: DX 0.000646656 0.00129331 DU -1.57282 94.4484 DUDX -27289.2 22395 124629 PRESSURE: 811 -4353.51 -60.3402 -59.166 -60.3402 -4498.98 128.466 -59.166 128.466 -3956.32 GPRESSURE: 811 -4276.22 -42.2877 -59.7763 -32.5166 -4422.95 118.573 -48.3978 100.262 -3885.89 ENERGY: 811 3004.8417 4032.5417 5775.8423 13.2479 -105729.4947 3649.8458 0.0000 0.0000 0.0000 -89253.1752 0.0000 -89253.1752 -89253.1752 0.0000 -4269.6031 -4195.0197 369451.9076 -4269.6031 -4195.0197 LINE MINIMIZER BRACKET: DX 0.000355003 0.000291653 DU -4.88464 3.31182 DUDX -27289.2 -110.397 22395 PRESSURE: 812 -4355.67 -60.5931 -58.9285 -60.5931 -4500.06 128.298 -58.9285 128.298 -3957.79 GPRESSURE: 812 -4276.44 -42.3931 -59.259 -32.5954 -4423.24 118.402 -48.0956 100.172 -3885.95 ENERGY: 812 3005.9060 4032.7112 5775.7849 13.2484 -105730.9821 3650.1887 0.0000 0.0000 0.0000 -89253.1429 0.0000 -89253.1429 -89253.1429 0.0000 -4271.1719 -4195.2074 369451.9076 -4271.1719 -4195.2074 LINE MINIMIZER BRACKET: DX 0.000355003 2.91653e-05 DU -4.88464 0.0323431 DUDX -27289.2 -110.397 2132.38 PRESSURE: 813 -4353.72 -60.3714 -59.1463 -60.3714 -4499.09 128.444 -59.1463 128.444 -3956.47 GPRESSURE: 813 -4276.24 -42.3047 -59.7292 -32.5302 -4422.97 118.55 -48.3717 100.247 -3885.9 ENERGY: 813 3004.9463 4032.5579 5775.8365 13.2480 -105729.6436 3649.8798 0.0000 0.0000 0.0000 -89253.1751 0.0000 -89253.1751 -89253.1751 0.0000 -4269.7581 -4195.0385 369451.9076 -4269.7581 -4195.0385 LINE MINIMIZER BRACKET: DX 0.000355003 2.91653e-06 DU -4.88464 0.000103464 DUDX -27289.2 -110.397 113.723 LINE MINIMIZER REDUCING GRADIENT FROM 89327.4 TO 89.3274 PRESSURE: 814 -4372.11 -54.1022 -57.451 -54.1022 -4497.81 123.39 -57.451 123.39 -3989.39 GPRESSURE: 814 -4272.88 -39.9416 -54.2573 -34.0109 -4421.89 115.359 -48.1803 104.086 -3906.12 ENERGY: 814 3009.4496 4033.8505 5774.3285 13.2112 -105775.9512 3655.1429 0.0000 0.0000 0.0000 -89289.9684 0.0000 -89289.9684 -89289.9684 0.0000 -4286.4349 -4200.2977 369451.9076 -4286.4349 -4200.2977 PRESSURE: 815 -4417.26 -48.2747 -55.7448 -48.2747 -4522.85 118.387 -55.7448 118.387 -4049.29 GPRESSURE: 815 -4268.23 -37.8293 -48.6259 -35.9464 -4419.59 111.885 -47.8501 107.495 -3926.36 ENERGY: 815 3032.9566 4043.8265 5773.3138 13.2470 -105823.1587 3664.7569 0.0000 0.0000 0.0000 -89295.0578 0.0000 -89295.0578 -89295.0578 0.0000 -4329.8001 -4204.7279 369451.9076 -4329.8001 -4204.7279 PRESSURE: 816 -4586.79 -38.0203 -52.8217 -38.0203 -4650.97 108.338 -52.8217 108.338 -4248.7 GPRESSURE: 816 -4253.97 -34.6546 -37.1995 -41.459 -4410.26 103.93 -47.1468 112.884 -3965.31 ENERGY: 816 3138.0331 4089.7856 5772.6891 13.5349 -105919.6245 3697.6917 0.0000 0.0000 0.0000 -89207.8901 0.0000 -89207.8901 -89207.8901 0.0000 -4495.4852 -4209.8498 369451.9076 -4495.4852 -4209.8498 LINE MINIMIZER BRACKET: DX 0.000589454 0.00117891 DU -5.08942 87.1678 DUDX -35502.5 18754.8 129913 PRESSURE: 817 -4398.79 -50.1407 -56.3751 -50.1407 -4511.27 120.089 -56.3751 120.089 -4025.73 GPRESSURE: 817 -4269.97 -38.4429 -50.6196 -35.1539 -4420.48 113.102 -48.0275 106.373 -3919.41 ENERGY: 817 3022.7590 4039.4339 5773.6068 13.2266 -105806.8733 3660.9662 0.0000 0.0000 0.0000 -89296.8808 0.0000 -89296.8808 -89296.8808 0.0000 -4311.9324 -4203.2867 369451.9076 -4311.9324 -4203.2867 LINE MINIMIZER BRACKET: DX 0.000387637 0.000201817 DU -6.91234 1.82292 DUDX -35502.5 109.373 18754.8 PRESSURE: 818 -4395.58 -50.5597 -56.4876 -50.5597 -4509.4 120.424 -56.4876 120.424 -4021.5 GPRESSURE: 818 -4270.27 -38.6203 -50.9905 -35.0621 -4420.63 113.337 -48.0516 106.159 -3918.01 ENERGY: 818 3021.0571 4038.7066 5773.6695 13.2236 -105803.7279 3660.2981 0.0000 0.0000 0.0000 -89296.7729 0.0000 -89296.7729 -89296.7729 0.0000 -4308.8268 -4202.9687 369451.9076 -4308.8268 -4202.9687 LINE MINIMIZER BRACKET: DX 3.87637e-05 0.000201817 DU -0.10785 1.82292 DUDX -3462.45 109.373 18754.8 PRESSURE: 819 -4398.48 -50.1858 -56.3881 -50.1858 -4511.08 120.122 -56.3881 120.122 -4025.3 GPRESSURE: 819 -4270.01 -38.4639 -50.6588 -35.1478 -4420.49 113.125 -48.0321 106.351 -3919.27 ENERGY: 819 3022.5851 4039.3595 5773.6130 13.2263 -105806.5619 3660.8985 0.0000 0.0000 0.0000 -89296.8795 0.0000 -89296.8795 -89296.8795 0.0000 -4311.6201 -4203.2588 369451.9076 -4311.6201 -4203.2588 LINE MINIMIZER BRACKET: DX 3.87637e-06 0.000201817 DU -0.00124085 1.82292 DUDX -247.771 109.373 18754.8 PRESSURE: 820 -4398.75 -50.1487 -56.3748 -50.1487 -4511.25 120.093 -56.3748 120.093 -4025.67 GPRESSURE: 820 -4269.98 -38.4477 -50.6223 -35.1552 -4420.47 113.103 -48.0264 106.369 -3919.39 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 820 3022.7368 4039.4244 5773.6076 13.2265 -105806.8321 3660.9576 0.0000 0.0000 0.0000 -89296.8792 0.0000 -89296.8792 -89296.8792 0.0000 -4311.8910 -4203.2816 369451.9076 -4311.8910 -4203.2816 LINE MINIMIZER BRACKET: DX 4.93589e-07 0.000201817 DU -0.00159812 1.82292 DUDX 63.9447 109.373 18754.8 PRESSURE: 821 -4398.79 -50.1407 -56.3751 -50.1407 -4511.27 120.089 -56.3751 120.089 -4025.73 GPRESSURE: 821 -4269.97 -38.4429 -50.6196 -35.1539 -4420.48 113.101 -48.0275 106.373 -3919.41 ENERGY: 821 3022.7590 4039.4339 5773.6068 13.2266 -105806.8733 3660.9662 0.0000 0.0000 0.0000 -89296.8808 0.0000 -89296.8808 -89296.8808 0.0000 -4311.9324 -4203.2867 369451.9076 -4311.9324 -4203.2867 LINE MINIMIZER REDUCING GRADIENT FROM 93714.8 TO 93.7148 PRESSURE: 822 -4385.19 -42.0979 -62.7264 -42.0979 -4511.23 114.652 -62.7264 114.652 -4012.16 GPRESSURE: 822 -4269.74 -33.6989 -54.4128 -37.1704 -4426.28 111.641 -55.2737 113.087 -3917.85 ENERGY: 822 3016.5679 4041.6293 5771.8522 13.2093 -105844.7723 3668.0431 0.0000 0.0000 0.0000 -89333.4706 0.0000 -89333.4706 -89333.4706 0.0000 -4302.8599 -4204.6229 369451.9076 -4302.8599 -4204.6229 PRESSURE: 823 -4398.65 -34.9988 -69.4333 -34.9988 -4539.68 109.343 -69.4333 109.343 -4026.15 GPRESSURE: 823 -4268.22 -29.2351 -58.3399 -39.454 -4430.17 109.931 -62.7971 119.406 -3915.18 ENERGY: 823 3031.8954 4052.2153 5770.4249 13.2293 -105883.3690 3679.7507 0.0000 0.0000 0.0000 -89335.8533 0.0000 -89335.8533 -89335.8533 0.0000 -4321.4947 -4204.5240 369451.9076 -4321.4947 -4204.5240 PRESSURE: 824 -4506.31 -24.135 -83.6227 -24.135 -4680.97 99.3323 -83.6227 99.3323 -4136.42 GPRESSURE: 824 -4260.5 -21.7801 -66.1576 -45.3827 -4431.55 106.375 -78.227 131.465 -3905.89 ENERGY: 824 3126.6906 4098.7985 5768.5724 13.3793 -105962.6281 3717.8518 0.0000 0.0000 0.0000 -89237.3355 0.0000 -89237.3355 -89237.3355 0.0000 -4441.2339 -4199.3162 369451.9076 -4441.2339 -4199.3162 LINE MINIMIZER BRACKET: DX 0.000572023 0.00114405 DU -2.38277 98.5178 DUDX -34016.8 25709.7 146662 PRESSURE: 825 -4389.58 -37.9821 -66.5746 -37.9821 -4524.04 111.596 -66.5746 111.596 -4016.74 GPRESSURE: 825 -4269.08 -31.1605 -56.7041 -38.4801 -4428.83 110.675 -59.5918 116.717 -3916.46 ENERGY: 825 3022.6765 4046.6276 5770.9985 13.2162 -105866.7090 3674.1341 0.0000 0.0000 0.0000 -89339.0561 0.0000 -89339.0561 -89339.0561 0.0000 -4310.1242 -4204.7879 369451.9076 -4310.1242 -4204.7879 LINE MINIMIZER BRACKET: DX 0.00032589 0.000246133 DU -5.58556 3.20279 DUDX -34016.8 -15.7897 25709.7 LINE MINIMIZER REDUCING GRADIENT FROM 80968.8 TO 80.9688 PRESSURE: 826 -4320.42 -38.773 -62.6455 -38.773 -4472.91 112.233 -62.6455 112.233 -3945.93 GPRESSURE: 826 -4260.76 -33.3254 -55.55 -44.3829 -4419.42 110.888 -61.9284 120.875 -3895.78 ENERGY: 826 3004.1278 4042.8268 5769.0065 13.1270 -105881.5504 3680.7628 0.0000 0.0000 0.0000 -89371.6995 0.0000 -89371.6995 -89371.6995 0.0000 -4246.4175 -4191.9859 369451.9076 -4246.4175 -4191.9859 PRESSURE: 827 -4275.42 -40.5168 -58.8479 -40.5168 -4446.61 113.189 -58.8479 113.189 -3899.56 GPRESSURE: 827 -4251.72 -36.0854 -53.9554 -50.9295 -4408.93 110.803 -63.9141 124.762 -3874.5 ENERGY: 827 3006.9610 4047.4441 5767.4762 13.0603 -105896.9241 3691.2335 0.0000 0.0000 0.0000 -89370.7491 0.0000 -89370.7491 -89370.7491 0.0000 -4207.1981 -4178.3845 369451.9076 -4207.1981 -4178.3845 LINE MINIMIZER BRACKET: DX 0.000609551 0.000609551 DU -32.6434 0.95038 DUDX -80968.8 -26049.8 28945.6 PRESSURE: 828 -4296.11 -39.547 -60.7923 -39.547 -4457.5 112.718 -60.7923 112.718 -3920.9 GPRESSURE: 828 -4256.52 -34.624 -54.8082 -47.4574 -4414.69 110.948 -62.8616 122.814 -3885.72 ENERGY: 828 3002.8106 4043.9508 5768.2265 13.0927 -105888.7026 3685.2156 0.0000 0.0000 0.0000 -89375.4065 0.0000 -89375.4065 -89375.4065 0.0000 -4224.8354 -4185.6419 369451.9076 -4224.8354 -4185.6419 LINE MINIMIZER BRACKET: DX 0.000287564 0.000321987 DU -3.70698 4.65736 DUDX -26049.8 -130.153 28945.6 PRESSURE: 829 -4293.73 -39.6419 -60.6087 -39.6419 -4456.07 112.772 -60.6087 112.772 -3918.42 GPRESSURE: 829 -4256.04 -34.7735 -54.7422 -47.8046 -4414.1 110.949 -62.9834 123.022 -3884.56 ENERGY: 829 3002.9585 4044.1937 5768.1456 13.0892 -105889.4945 3685.7680 0.0000 0.0000 0.0000 -89375.3396 0.0000 -89375.3396 -89375.3396 0.0000 -4222.7404 -4184.9009 369451.9076 -4222.7404 -4184.9009 LINE MINIMIZER BRACKET: DX 0.000287564 3.21987e-05 DU -3.70698 0.0669239 DUDX -26049.8 -130.153 2774.24 PRESSURE: 830 -4295.86 -39.558 -60.7713 -39.558 -4457.36 112.732 -60.7713 112.732 -3920.65 GPRESSURE: 830 -4256.46 -34.6401 -54.7989 -47.4933 -4414.64 110.957 -62.8713 122.843 -3885.6 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 830 3002.8227 4043.9740 5768.2183 13.0923 -105888.7816 3685.2704 0.0000 0.0000 0.0000 -89375.4039 0.0000 -89375.4039 -89375.4039 0.0000 -4224.6227 -4185.5673 369451.9076 -4224.6227 -4185.5673 LINE MINIMIZER BRACKET: DX 0.000287564 3.21987e-06 DU -3.70698 0.00260055 DUDX -26049.8 -130.153 160.245 PRESSURE: 831 -4296.08 -39.5462 -60.7887 -39.5462 -4457.49 112.721 -60.7887 112.721 -3920.87 GPRESSURE: 831 -4256.51 -34.6235 -54.8058 -47.459 -4414.69 110.95 -62.861 122.818 -3885.7 ENERGY: 831 3002.8118 4043.9531 5768.2257 13.0927 -105888.7110 3685.2211 0.0000 0.0000 0.0000 -89375.4067 0.0000 -89375.4067 -89375.4067 0.0000 -4224.8145 -4185.6348 369451.9076 -4224.8145 -4185.6348 LINE MINIMIZER BRACKET: DX 3.21987e-07 2.89788e-06 DU -0.000209043 0.0028096 DUDX -130.153 -101.082 160.245 PRESSURE: 832 -4296.06 -39.5469 -60.7897 -39.5469 -4457.48 112.721 -60.7897 112.721 -3920.85 GPRESSURE: 832 -4256.5 -34.6248 -54.8077 -47.4623 -4414.69 110.951 -62.8646 122.82 -3885.69 ENERGY: 832 3002.8129 4043.9551 5768.2249 13.0926 -105888.7154 3685.2260 0.0000 0.0000 0.0000 -89375.4038 0.0000 -89375.4038 -89375.4038 0.0000 -4224.7926 -4185.6254 369451.9076 -4224.7926 -4185.6254 LINE MINIMIZER BRACKET: DX 3.21987e-07 2.89788e-07 DU -0.000209043 0.00285034 DUDX -130.153 -101.082 -74.9343 PRESSURE: 833 -4296.08 -39.5462 -60.7887 -39.5462 -4457.49 112.721 -60.7887 112.721 -3920.87 GPRESSURE: 833 -4256.51 -34.6235 -54.8059 -47.459 -4414.69 110.95 -62.861 122.818 -3885.7 ENERGY: 833 3002.8118 4043.9531 5768.2257 13.0927 -105888.7110 3685.2211 0.0000 0.0000 0.0000 -89375.4067 0.0000 -89375.4067 -89375.4067 0.0000 -4224.8145 -4185.6348 369451.9076 -4224.8145 -4185.6348 LINE MINIMIZER REDUCING GRADIENT FROM 75723.7 TO 75.7237 PRESSURE: 834 -4265.12 -39.235 -57.1918 -39.235 -4425.67 114.578 -57.1918 114.578 -3896.73 GPRESSURE: 834 -4250.61 -33.5054 -55.288 -46.3667 -4407.2 112.265 -65.7816 123.708 -3884.54 ENERGY: 834 2992.7904 4042.3782 5767.3375 13.0448 -105897.9742 3687.7444 0.0000 0.0000 0.0000 -89394.6788 0.0000 -89394.6788 -89394.6788 0.0000 -4195.8388 -4180.7853 369451.9076 -4195.8388 -4180.7853 PRESSURE: 835 -4239.53 -39.2949 -53.5624 -39.2949 -4399.82 116.336 -53.5624 116.336 -3878.53 GPRESSURE: 835 -4244.32 -32.5121 -55.7502 -45.4001 -4399.66 113.441 -68.6536 124.469 -3883.47 ENERGY: 835 2987.8883 4043.3317 5766.5897 13.0128 -105907.2853 3691.1229 0.0000 0.0000 0.0000 -89405.3398 0.0000 -89405.3398 -89405.3398 0.0000 -4172.6250 -4175.8188 369451.9076 -4172.6250 -4175.8188 PRESSURE: 836 -4205.93 -40.2576 -46.3514 -40.2576 -4366.3 119.585 -46.3514 119.585 -3860.03 GPRESSURE: 836 -4232 -30.6275 -56.7405 -43.5617 -4384.76 115.447 -74.3821 125.689 -3881.66 ENERGY: 836 2993.5553 4052.7880 5765.5181 12.9964 -105926.6612 3700.5041 0.0000 0.0000 0.0000 -89401.2992 0.0000 -89401.2992 -89401.2992 0.0000 -4144.0840 -4166.1415 369451.9076 -4144.0840 -4166.1415 LINE MINIMIZER BRACKET: DX 0.000310722 0.000621444 DU -10.6609 4.04059 DUDX -48400.6 -20982.2 34238.9 PRESSURE: 837 -4224.06 -39.4794 -50.7667 -39.4794 -4384.17 117.622 -50.7667 117.622 -3868.68 GPRESSURE: 837 -4239.71 -31.7325 -56.0798 -44.6327 -4393.96 114.262 -70.8088 124.98 -3882.77 ENERGY: 837 2987.6078 4045.7564 5766.1137 12.9991 -105914.6125 3694.2867 0.0000 0.0000 0.0000 -89407.8488 0.0000 -89407.8488 -89407.8488 0.0000 -4158.9713 -4172.1429 369451.9076 -4158.9713 -4172.1429 LINE MINIMIZER BRACKET: DX 0.000237215 0.00038423 DU -2.50906 6.54965 DUDX -20982.2 30.6128 34238.9 LINE MINIMIZER REDUCING GRADIENT FROM 68623 TO 68.623 PRESSURE: 838 -4231.29 -39.5806 -47.8567 -39.5806 -4383.55 116.453 -47.8567 116.453 -3870.64 GPRESSURE: 838 -4244.82 -31.9715 -54.9121 -44.3791 -4396.02 114.24 -72.1229 123.806 -3884.53 ENERGY: 838 2986.9554 4047.7702 5765.4563 12.9889 -105935.6393 3696.0127 0.0000 0.0000 0.0000 -89426.4558 0.0000 -89426.4558 -89426.4558 0.0000 -4161.8266 -4175.1243 369451.9076 -4161.8266 -4175.1243 PRESSURE: 839 -4243.74 -39.7638 -45.0574 -39.7638 -4388.33 115.095 -45.0574 115.095 -3877.85 GPRESSURE: 839 -4249.93 -32.215 -53.7236 -44.1143 -4398.09 114.108 -73.4286 122.505 -3886.34 ENERGY: 839 2990.5268 4051.8606 5764.9064 12.9973 -105956.8988 3698.5201 0.0000 0.0000 0.0000 -89438.0876 0.0000 -89438.0876 -89438.0876 0.0000 -4169.9718 -4178.1198 369451.9076 -4169.9718 -4178.1198 PRESSURE: 840 -4283.53 -40.1234 -40.0078 -40.1234 -4413.77 111.876 -40.0078 111.876 -3907.42 GPRESSURE: 840 -4259.37 -32.4223 -51.4616 -43.3289 -4401.92 113.554 -76.1891 119.626 -3889.44 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 840 3010.4370 4066.2578 5764.1244 13.0701 -105999.6137 3705.9290 0.0000 0.0000 0.0000 -89439.7954 0.0000 -89439.7954 -89439.7954 0.0000 -4201.5726 -4183.5787 369451.9076 -4201.5726 -4183.5787 PRESSURE: 841 -4423.57 -41.3714 -32.0465 -41.3714 -4528.39 103.164 -32.0465 103.164 -4027.76 GPRESSURE: 841 -4275.97 -32.3292 -47.2242 -41.2666 -4408.37 111.199 -82.0069 112.557 -3893.99 ENERGY: 841 3102.3670 4119.7925 5763.7916 13.4374 -106086.6004 3730.7273 0.0000 0.0000 0.0000 -89356.4847 0.0000 -89356.4847 -89356.4847 0.0000 -4326.5718 -4192.7771 369451.9076 -4326.5718 -4192.7771 LINE MINIMIZER BRACKET: DX 0.000643205 0.00128641 DU -1.70786 83.3107 DUDX -24713.7 19616.6 110222 PRESSURE: 842 -4263.5 -40.0176 -42.1408 -40.0176 -4399.97 113.458 -42.1408 113.458 -3891.79 GPRESSURE: 842 -4255.29 -32.4272 -52.4391 -43.7735 -4400.29 113.926 -74.9479 121.017 -3888.04 ENERGY: 842 2999.5610 4058.8973 5764.4170 13.0289 -105980.7161 3702.2682 0.0000 0.0000 0.0000 -89442.5437 0.0000 -89442.5437 -89442.5437 0.0000 -4185.0867 -4181.2083 369451.9076 -4185.0867 -4181.2083 LINE MINIMIZER BRACKET: DX 0.000359944 0.000283261 DU -4.4561 2.74824 DUDX -24713.7 30.2009 19616.6 LINE MINIMIZER REDUCING GRADIENT FROM 81531.3 TO 81.5313 PRESSURE: 843 -4303.67 -31.528 -35.2678 -31.528 -4432.53 111.281 -35.2678 111.281 -3921.52 GPRESSURE: 843 -4268.61 -32.5293 -39.3578 -43.6961 -4404.04 109.215 -66.4479 116.465 -3883.52 ENERGY: 843 3008.4191 4064.3867 5763.1720 13.0765 -106032.1215 3707.0094 0.0000 0.0000 0.0000 -89476.0577 0.0000 -89476.0577 -89476.0577 0.0000 -4219.2425 -4185.3917 369451.9076 -4219.2425 -4185.3917 PRESSURE: 844 -4367.25 -23.6113 -28.8257 -23.6113 -4489.33 108.37 -28.8257 108.37 -3975.2 GPRESSURE: 844 -4280.89 -32.9625 -26.0613 -43.9135 -4406.84 104.033 -57.8034 111.507 -3878.3 ENERGY: 844 3034.4656 4077.1754 5762.2339 13.1790 -106084.4053 3715.6458 0.0000 0.0000 0.0000 -89481.7056 0.0000 -89481.7056 -89481.7056 0.0000 -4277.2593 -4188.6791 369451.9076 -4277.2593 -4188.6791 PRESSURE: 845 -4563.59 -9.19667 -17.5405 -9.19667 -4673.96 100.36 -17.5405 100.36 -4153.89 GPRESSURE: 845 -4301.21 -34.4307 1.03471 -44.8441 -4407.86 92.5429 -40.2226 100.701 -3864.82 ENERGY: 845 3140.1492 4124.1340 5761.2654 13.5500 -106190.9402 3745.2359 0.0000 0.0000 0.0000 -89406.6057 0.0000 -89406.6057 -89406.6057 0.0000 -4463.8109 -4191.2963 369451.9076 -4463.8109 -4191.2963 LINE MINIMIZER BRACKET: DX 0.000582764 0.00116553 DU -5.64794 75.0999 DUDX -33771.1 14692.2 114865 PRESSURE: 846 -4345.64 -25.9283 -30.7661 -25.9283 -4469.64 109.33 -30.7661 109.33 -3956.56 GPRESSURE: 846 -4277.31 -32.7889 -30.1309 -43.8044 -4406.07 105.647 -60.4678 113.044 -3880.01 ENERGY: 846 3024.7834 4072.5627 5762.4844 13.1423 -106068.5663 3712.6254 0.0000 0.0000 0.0000 -89482.9681 0.0000 -89482.9681 -89482.9681 0.0000 -4257.2795 -4187.7953 369451.9076 -4257.2795 -4187.7953 LINE MINIMIZER BRACKET: DX 0.000407195 0.000175569 DU -6.91041 1.26248 DUDX -33771.1 1.11354 14692.2 LINE MINIMIZER REDUCING GRADIENT FROM 85543.2 TO 85.5432 PRESSURE: 847 -4335.35 -19.9777 -34.6476 -19.9777 -4479.46 112.091 -34.6476 112.091 -3956.63 GPRESSURE: 847 -4278.89 -32.5032 -26.9225 -42.2782 -4409.8 102.454 -58.8935 110.308 -3874.92 ENERGY: 847 3018.4504 4070.2465 5761.0943 13.1220 -106096.6096 3718.7463 0.0000 0.0000 0.0000 -89514.9502 0.0000 -89514.9502 -89514.9502 0.0000 -4257.1446 -4187.8717 369451.9076 -4257.1446 -4187.8717 PRESSURE: 848 -4349.54 -14.4927 -38.8595 -14.4927 -4515.65 114.779 -38.8595 114.779 -3981.87 GPRESSURE: 848 -4279.19 -32.6302 -23.7572 -41.0522 -4412.44 98.9616 -57.3517 107.335 -3869.17 ENERGY: 848 3033.6896 4075.3836 5760.0219 13.1259 -106125.3614 3729.1388 0.0000 0.0000 0.0000 -89514.0017 0.0000 -89514.0017 -89514.0017 0.0000 -4282.3513 -4186.9310 369451.9076 -4282.3513 -4186.9310 LINE MINIMIZER BRACKET: DX 0.000565759 0.000565759 DU -31.9821 0.948511 DUDX -85543.2 -27580.2 30745.9 PRESSURE: 849 -4338.94 -17.3002 -36.5907 -17.3002 -4493.38 113.424 -36.5907 113.424 -3965.46 GPRESSURE: 849 -4279.15 -32.4811 -25.4311 -41.6343 -4411.33 100.899 -58.1621 108.984 -3872.37 ENERGY: 849 3022.9364 4071.7443 5760.5496 13.1209 -106110.1229 3723.1028 0.0000 0.0000 0.0000 -89518.6690 0.0000 -89518.6690 -89518.6690 0.0000 -4265.9281 -4187.6173 369451.9076 -4265.9281 -4187.6173 LINE MINIMIZER BRACKET: DX 0.000266669 0.00029909 DU -3.71883 4.66734 DUDX -27580.2 -153.523 30745.9 PRESSURE: 850 -4339.72 -16.9988 -36.8319 -16.9988 -4495.29 113.55 -36.8319 113.55 -3966.8 GPRESSURE: 850 -4279.2 -32.4761 -25.2818 -41.5604 -4411.46 100.697 -58.1004 108.814 -3872.07 TIMING: 850 CPU: 10.1644, 0.0111854/step Wall: 10.1644, 0.0111854/step, 0.00978722 hours remaining, 3720.484375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 850 3023.7390 4072.0152 5760.4929 13.1211 -106111.6510 3723.6513 0.0000 0.0000 0.0000 -89518.6317 0.0000 -89518.6317 -89518.6317 0.0000 -4267.2666 -4187.5757 369451.9076 -4267.2666 -4187.5757 LINE MINIMIZER BRACKET: DX 0.000266669 2.9909e-05 DU -3.71883 0.0373158 DUDX -27580.2 -153.523 2929.24 PRESSURE: 851 -4339.01 -17.2776 -36.6116 -17.2776 -4493.56 113.439 -36.6116 113.439 -3965.59 GPRESSURE: 851 -4279.15 -32.4881 -25.4127 -41.634 -4411.34 100.881 -58.1528 108.97 -3872.34 ENERGY: 851 3023.0139 4071.7704 5760.5439 13.1209 -106110.2738 3723.1571 0.0000 0.0000 0.0000 -89518.6676 0.0000 -89518.6676 -89518.6676 0.0000 -4266.0568 -4187.6109 369451.9076 -4266.0568 -4187.6109 LINE MINIMIZER BRACKET: DX 0.000266669 2.9909e-06 DU -3.71883 0.0013974 DUDX -27580.2 -153.523 154.667 PRESSURE: 852 -4338.95 -17.2964 -36.5943 -17.2964 -4493.41 113.426 -36.5943 113.426 -3965.48 GPRESSURE: 852 -4279.15 -32.4808 -25.4297 -41.6333 -4411.34 100.897 -58.1619 108.983 -3872.37 ENERGY: 852 3022.9459 4071.7475 5760.5489 13.1209 -106110.1438 3723.1095 0.0000 0.0000 0.0000 -89518.6712 0.0000 -89518.6712 -89518.6712 0.0000 -4265.9464 -4187.6189 369451.9076 -4265.9464 -4187.6189 LINE MINIMIZER BRACKET: DX 3.69858e-07 2.62104e-06 DU -0.00218982 0.00358721 DUDX -153.523 -115.418 154.667 PRESSURE: 853 -4338.96 -17.2932 -36.595 -17.2932 -4493.43 113.427 -36.595 113.427 -3965.49 GPRESSURE: 853 -4279.16 -32.4802 -25.4271 -41.6321 -4411.34 100.895 -58.1598 108.981 -3872.36 ENERGY: 853 3022.9527 4071.7498 5760.5484 13.1209 -106110.1582 3723.1142 0.0000 0.0000 0.0000 -89518.6723 0.0000 -89518.6723 -89518.6723 0.0000 -4265.9589 -4187.6196 369451.9076 -4265.9589 -4187.6196 LINE MINIMIZER BRACKET: DX 2.62104e-07 2.35893e-06 DU -0.00109195 0.00467916 DUDX -115.418 -88.4269 154.667 PRESSURE: 854 -4338.97 -17.291 -36.5967 -17.291 -4493.44 113.428 -36.5967 113.428 -3965.5 GPRESSURE: 854 -4279.16 -32.4802 -25.4258 -41.6316 -4411.34 100.894 -58.1592 108.98 -3872.36 ENERGY: 854 3022.9588 4071.7518 5760.5479 13.1209 -106110.1703 3723.1185 0.0000 0.0000 0.0000 -89518.6723 0.0000 -89518.6723 -89518.6723 0.0000 -4265.9692 -4187.6193 369451.9076 -4265.9692 -4187.6193 LINE MINIMIZER BRACKET: DX 2.35893e-07 2.12304e-06 DU -3.24779e-05 0.00471164 DUDX -88.4269 -64.1191 154.667 LINE MINIMIZER REDUCING GRADIENT FROM 78528.1 TO 78.5281 PRESSURE: 855 -4311.21 -23.0113 -39.1289 -23.0113 -4475.74 113.547 -39.1289 113.547 -3935.71 GPRESSURE: 855 -4277.12 -36.9097 -27.7611 -44.7892 -4415.28 100.224 -60.0567 107.42 -3866.61 ENERGY: 855 3011.0086 4064.7970 5759.7406 13.0415 -106111.9453 3725.4394 0.0000 0.0000 0.0000 -89537.9181 0.0000 -89537.9181 -89537.9181 0.0000 -4240.8829 -4186.3354 369451.9076 -4240.8829 -4186.3354 PRESSURE: 856 -4289.27 -28.8052 -41.7366 -28.8052 -4463.97 113.743 -41.7366 113.743 -3911.69 GPRESSURE: 856 -4274.71 -41.3812 -30.0679 -48.0048 -4418.91 99.5114 -61.9606 105.83 -3860.68 ENERGY: 856 3003.7355 4059.7318 5759.0126 12.9758 -106113.8765 3728.7234 0.0000 0.0000 0.0000 -89549.6973 0.0000 -89549.6973 -89549.6973 0.0000 -4221.6421 -4184.7677 369451.9076 -4221.6421 -4184.7677 PRESSURE: 857 -4263.58 -40.549 -47.0368 -40.549 -4457.86 114.103 -47.0368 114.103 -3880.39 GPRESSURE: 857 -4269.45 -50.3557 -34.4255 -54.5347 -4424.92 97.6945 -65.6042 102.313 -3847.71 ENERGY: 857 3003.2051 4055.2720 5757.7900 12.8858 -106118.1748 3738.2468 0.0000 0.0000 0.0000 -89550.7751 0.0000 -89550.7751 -89550.7751 0.0000 -4200.6075 -4180.6906 369451.9076 -4200.6075 -4180.6906 PRESSURE: 858 -4283.84 -65.2846 -58.662 -65.2846 -4515.55 115.049 -58.662 115.049 -3886.8 GPRESSURE: 858 -4255.75 -69.0275 -42.6774 -68.6837 -4432.16 93.1991 -72.8362 94.5771 -3819.22 ENERGY: 858 3058.5373 4069.0660 5756.2472 12.8702 -106129.2873 3769.6588 0.0000 0.0000 0.0000 -89462.9079 0.0000 -89462.9079 -89462.9079 0.0000 -4228.7279 -4169.0421 369451.9076 -4228.7279 -4169.0421 LINE MINIMIZER BRACKET: DX 0.000585191 0.00117038 DU -1.07782 87.8672 DUDX -27611.9 23501.4 127363 PRESSURE: 859 -4272.52 -35.0861 -44.632 -35.0861 -4457.79 113.988 -44.632 113.988 -3892.03 GPRESSURE: 859 -4272 -46.1995 -32.5114 -51.4956 -4422.33 98.644 -64.0091 104.043 -3853.81 ENERGY: 859 3001.1267 4056.3995 5758.3186 12.9207 -106116.0861 3733.3352 0.0000 0.0000 0.0000 -89553.9855 0.0000 -89553.9855 -89553.9855 0.0000 -4207.4474 -4182.7154 369451.9076 -4207.4474 -4182.7154 LDB: ============= START OF LOAD BALANCING ============== 12.0047 LDB: ============== END OF LOAD BALANCING =============== 12.0048 LDB: =============== DONE WITH MIGRATION ================ 12.0058 LINE MINIMIZER BRACKET: DX 0.00031386 0.000271331 DU -4.28821 3.21039 DUDX -27611.9 -240.074 23501.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 860 -4271.38 -35.6289 -44.8695 -35.6289 -4457.55 113.998 -44.8695 113.998 -3890.62 GPRESSURE: 860 -4271.74 -46.612 -32.7048 -51.7976 -4422.59 98.5522 -64.1663 103.873 -3853.18 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 860 3001.1536 4056.2136 5758.2628 12.9167 -106116.2685 3733.7875 0.0000 0.0000 0.0000 -89553.9345 0.0000 -89553.9345 -89553.9345 0.0000 -4206.5170 -4182.5035 369451.9076 -4206.5170 -4182.5035 LINE MINIMIZER BRACKET: DX 0.00031386 2.71331e-05 DU -4.28821 0.0510408 DUDX -27611.9 -240.074 2130.33 PRESSURE: 861 -4272.4 -35.1377 -44.6524 -35.1377 -4457.76 113.999 -44.6524 113.999 -3891.88 GPRESSURE: 861 -4271.97 -46.2382 -32.5274 -51.5228 -4422.36 98.6442 -64.0213 104.036 -3853.74 ENERGY: 861 3001.1275 4056.3802 5758.3130 12.9203 -106116.0997 3733.3800 0.0000 0.0000 0.0000 -89553.9787 0.0000 -89553.9787 -89553.9787 0.0000 -4207.3472 -4182.6893 369451.9076 -4207.3472 -4182.6893 LINE MINIMIZER BRACKET: DX 0.00031386 2.71331e-06 DU -4.28821 0.00678784 DUDX -27611.9 -240.074 -2.88884 PRESSURE: 862 -4272.52 -35.0861 -44.632 -35.0861 -4457.79 113.988 -44.632 113.988 -3892.03 GPRESSURE: 862 -4272 -46.1995 -32.5114 -51.4956 -4422.33 98.644 -64.0091 104.043 -3853.81 ENERGY: 862 3001.1267 4056.3995 5758.3186 12.9207 -106116.0861 3733.3352 0.0000 0.0000 0.0000 -89553.9855 0.0000 -89553.9855 -89553.9855 0.0000 -4207.4474 -4182.7154 369451.9076 -4207.4474 -4182.7154 LINE MINIMIZER REDUCING GRADIENT FROM 74503.4 TO 74.5034 PRESSURE: 863 -4258.06 -40.5339 -36.6905 -40.5339 -4437.36 108.499 -36.6905 108.499 -3866.77 GPRESSURE: 863 -4265.14 -49.0955 -26.4544 -52.2114 -4424.23 94.4826 -58.2762 99.9147 -3848.99 ENERGY: 863 2994.3567 4044.2226 5756.6412 12.7940 -106131.2271 3739.2867 0.0000 0.0000 0.0000 -89583.9258 0.0000 -89583.9258 -89583.9258 0.0000 -4187.4009 -4179.4526 369451.9076 -4187.4009 -4179.4526 PRESSURE: 864 -4266.09 -46.4001 -29.2153 -46.4001 -4439.37 103.06 -29.2153 103.06 -3863.82 GPRESSURE: 864 -4257.62 -52.2422 -20.4478 -53.2499 -4424.99 90.1094 -52.7265 95.7234 -3844.03 ENERGY: 864 3004.5597 4040.0866 5755.3210 12.7480 -106147.1538 3748.8811 0.0000 0.0000 0.0000 -89585.5573 0.0000 -89585.5573 -89585.5573 0.0000 -4189.7581 -4175.5456 369451.9076 -4189.7581 -4175.5456 PRESSURE: 865 -4349.16 -58.4757 -15.6185 -58.4757 -4509.6 91.3346 -15.6185 91.3346 -3924.23 GPRESSURE: 865 -4240.12 -58.4754 -8.37649 -55.5081 -4422.06 79.8825 -41.9813 86.3831 -3833.15 ENERGY: 865 3075.8980 4055.8646 5753.7424 12.8986 -106181.1172 3779.5449 0.0000 0.0000 0.0000 -89503.1687 0.0000 -89503.1687 -89503.1687 0.0000 -4260.9950 -4165.1097 369451.9076 -4260.9950 -4165.1097 LINE MINIMIZER BRACKET: DX 0.000594082 0.00118816 DU -1.63148 82.3885 DUDX -26642.5 21233.4 118059 PRESSURE: 866 -4259.76 -43.7307 -32.4635 -43.7307 -4435.83 105.495 -32.4635 105.495 -3862.48 GPRESSURE: 866 -4261.03 -50.8018 -23.1031 -52.7219 -4424.91 92.0989 -55.16 97.6152 -3846.34 ENERGY: 866 2997.9538 4040.9269 5755.8615 12.7584 -106140.0707 3744.1760 0.0000 0.0000 0.0000 -89588.3941 0.0000 -89588.3941 -89588.3941 0.0000 -4186.0253 -4177.4269 369451.9076 -4186.0253 -4177.4269 LINE MINIMIZER BRACKET: DX 0.000331059 0.000263023 DU -4.46832 2.83684 DUDX -26642.5 19.963 21233.4 LINE MINIMIZER REDUCING GRADIENT FROM 77877.9 TO 77.8779 PRESSURE: 867 -4303.74 -40.2105 -27.3919 -40.2105 -4471.86 99.2327 -27.3919 99.2327 -3903.92 GPRESSURE: 867 -4260.89 -45.92 -15.7855 -47.5446 -4430.2 89.5796 -49.026 97.3498 -3856.54 ENERGY: 867 3009.4289 4036.0625 5754.3170 12.7540 -106182.2741 3751.5032 0.0000 0.0000 0.0000 -89618.2084 0.0000 -89618.2084 -89618.2084 0.0000 -4226.5087 -4182.5422 369451.9076 -4226.5087 -4182.5422 PRESSURE: 868 -4371.6 -36.211 -22.6391 -36.211 -4530.72 92.473 -22.6391 92.473 -3968.8 GPRESSURE: 868 -4259.98 -40.8814 -8.08528 -42.4 -4434 86.4491 -42.673 96.6228 -3866.32 ENERGY: 868 3039.2983 4039.1017 5753.2627 12.8006 -106225.1354 3762.6238 0.0000 0.0000 0.0000 -89618.0484 0.0000 -89618.0484 -89618.0484 0.0000 -4290.3735 -4186.7663 369451.9076 -4290.3735 -4186.7663 LINE MINIMIZER BRACKET: DX 0.000573741 0.000573741 DU -29.8143 0.160082 DUDX -77877.9 -25786 26437.9 PRESSURE: 869 -4334.35 -38.3461 -24.9314 -38.3461 -4498.14 95.8927 -24.9314 95.8927 -3933.02 GPRESSURE: 869 -4260.56 -43.5026 -11.9528 -45.0522 -4432.28 88.0461 -45.8433 96.9769 -3861.37 ENERGY: 869 3021.9055 4036.5800 5753.7341 12.7707 -106203.3823 3756.5217 0.0000 0.0000 0.0000 -89621.8703 0.0000 -89621.8703 -89621.8703 0.0000 -4255.1719 -4184.7409 369451.9076 -4255.1719 -4184.7409 LINE MINIMIZER BRACKET: DX 0.0002838 0.000289941 DU -3.66184 3.82192 DUDX -25786 14.1131 26437.9 LINE MINIMIZER REDUCING GRADIENT FROM 74049.1 TO 74.0491 PRESSURE: 870 -4347.07 -40.824 -25.4075 -40.824 -4513.81 92.2034 -25.4075 92.2034 -3940.83 GPRESSURE: 870 -4261.5 -45.4294 -11.195 -48.2378 -4433.92 87.1048 -44.9371 96.0449 -3859.92 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 870 3025.0332 4034.2391 5752.9870 12.7667 -106224.5156 3759.3281 0.0000 0.0000 0.0000 -89640.1615 0.0000 -89640.1615 -89640.1615 0.0000 -4267.2361 -4185.1132 369451.9076 -4267.2361 -4185.1132 PRESSURE: 871 -4365.53 -43.4357 -26.0235 -43.4357 -4535.05 88.5178 -26.0235 88.5178 -3954.04 GPRESSURE: 871 -4262.32 -47.4088 -10.505 -51.5393 -4435.26 86.1692 -44.1311 95.1319 -3858.23 ENERGY: 871 3032.0486 4033.8492 5752.3514 12.7702 -106245.8249 3763.0091 0.0000 0.0000 0.0000 -89651.7964 0.0000 -89651.7964 -89651.7964 0.0000 -4284.8707 -4185.2713 369451.9076 -4284.8707 -4185.2713 PRESSURE: 872 -4419.12 -48.9868 -27.4922 -48.9868 -4594.35 80.9661 -27.4922 80.9661 -3996.75 GPRESSURE: 872 -4263.04 -51.4198 -9.17468 -58.3662 -4437.16 84.1685 -42.6232 93.2273 -3854.25 ENERGY: 872 3057.8194 4038.9129 5751.4085 12.7995 -106288.8982 3773.0489 0.0000 0.0000 0.0000 -89654.9091 0.0000 -89654.9091 -89654.9091 0.0000 -4336.7414 -4184.8182 369451.9076 -4336.7414 -4184.8182 PRESSURE: 873 -4593.22 -61.429 -31.3187 -61.429 -4778.94 64.4111 -31.3187 64.4111 -4147.35 GPRESSURE: 873 -4260.55 -59.4879 -6.56692 -72.6125 -4436.77 79.0592 -39.9919 88.5413 -3843.61 ENERGY: 873 3157.5059 4072.1484 5750.7852 12.9461 -106376.7475 3804.2870 0.0000 0.0000 0.0000 -89579.0749 0.0000 -89579.0749 -89579.0749 0.0000 -4506.5044 -4180.3119 369451.9076 -4506.5044 -4180.3119 LINE MINIMIZER BRACKET: DX 0.000582983 0.00116597 DU -3.1127 75.8342 DUDX -28309.8 17867.8 112536 PRESSURE: 874 -4395.8 -46.8251 -26.9273 -46.8251 -4568.84 83.9511 -26.9273 83.9511 -3977.62 GPRESSURE: 874 -4262.85 -49.9011 -9.72001 -55.7354 -4436.53 85.0072 -43.2264 94.0242 -3855.77 ENERGY: 874 3046.0353 4036.0431 5751.7203 12.7847 -106272.1760 3768.7561 0.0000 0.0000 0.0000 -89656.8366 0.0000 -89656.8366 -89656.8366 0.0000 -4314.0844 -4185.0489 369451.9076 -4314.0844 -4185.0489 LINE MINIMIZER BRACKET: DX 0.000358555 0.000224428 DU -5.04022 1.92752 DUDX -28309.8 23.7927 17867.8 LINE MINIMIZER REDUCING GRADIENT FROM 73382 TO 73.382 PRESSURE: 875 -4350.54 -53.5071 -26.7891 -53.5071 -4535.4 77.0965 -26.7891 77.0965 -3926.18 GPRESSURE: 875 -4253.95 -55.8624 -14.8004 -64.1169 -4428.71 78.8535 -46.9344 85.6701 -3839.84 ENERGY: 875 3034.7447 4031.8353 5750.2736 12.7508 -106288.2448 3774.1876 0.0000 0.0000 0.0000 -89684.4528 0.0000 -89684.4528 -89684.4528 0.0000 -4270.7090 -4174.1671 369451.9076 -4270.7090 -4174.1671 PRESSURE: 876 -4327.74 -60.1372 -26.8877 -60.1372 -4524.66 69.667 -26.8877 69.667 -3896.54 GPRESSURE: 876 -4244.36 -61.4178 -20.073 -72.1955 -4419.83 72.3524 -50.9273 76.9678 -3823.9 ENERGY: 876 3041.7067 4035.6619 5749.2101 12.7621 -106304.9424 3783.1493 0.0000 0.0000 0.0000 -89682.4525 0.0000 -89682.4525 -89682.4525 0.0000 -4249.6481 -4162.6954 369451.9076 -4249.6481 -4162.6954 LINE MINIMIZER BRACKET: DX 0.000579129 0.000579129 DU -27.6162 2.00035 DUDX -73382 -22284.2 29073.6 PRESSURE: 877 -4337.78 -56.3241 -26.7295 -56.3241 -4527.92 73.9044 -26.7295 73.9044 -3910.65 GPRESSURE: 877 -4249.75 -58.2601 -16.9907 -67.5912 -4424.94 76.0318 -48.5557 81.8963 -3832.91 ENERGY: 877 3035.5124 4032.5084 5749.7663 12.7501 -106295.3240 3777.6273 0.0000 0.0000 0.0000 -89687.1595 0.0000 -89687.1595 -89687.1595 0.0000 -4258.7817 -4169.2025 369451.9076 -4258.7817 -4169.2025 LINE MINIMIZER BRACKET: DX 0.000250705 0.000328424 DU -2.70665 4.707 DUDX -22284.2 -97.5905 29073.6 PRESSURE: 878 -4336.43 -56.7144 -26.7348 -56.7144 -4527.23 73.4898 -26.7348 73.4898 -3908.97 GPRESSURE: 878 -4249.21 -58.5914 -17.2904 -68.0667 -4424.41 75.669 -48.7833 81.4107 -3832.06 ENERGY: 878 3035.8666 4032.7079 5749.7052 12.7506 -106296.2754 3778.1274 0.0000 0.0000 0.0000 -89687.1176 0.0000 -89687.1176 -89687.1176 0.0000 -4257.5448 -4168.5608 369451.9076 -4257.5448 -4168.5608 LINE MINIMIZER BRACKET: DX 0.000250705 3.28424e-05 DU -2.70665 0.0418787 DUDX -22284.2 -97.5905 2813.77 PRESSURE: 879 -4337.64 -56.3592 -26.7286 -56.3592 -4527.84 73.8606 -26.7286 73.8606 -3910.48 GPRESSURE: 879 -4249.69 -58.2891 -17.0188 -67.6355 -4424.89 75.9925 -48.5769 81.8454 -3832.83 ENERGY: 879 3035.5452 4032.5272 5749.7602 12.7501 -106295.4176 3777.6768 0.0000 0.0000 0.0000 -89687.1582 0.0000 -89687.1582 -89687.1582 0.0000 -4258.6533 -4169.1367 369451.9076 -4258.6533 -4169.1367 LDB: ============= START OF LOAD BALANCING ============== 12.2261 LDB: Largest compute 3899 load 0.023025 is 12.1% of average load 0.189839 LDB: Average compute 0.005205 is 2.7% of average load 0.189839 LDB: TIME 12.2292 LOAD: AVG 0.189839 MAX 0.208868 PROXIES: TOTAL 779 MAXPE 7 MAXPATCH 8 None MEM: 3720.48 MB LDB: TIME 12.2308 LOAD: AVG 0.189839 MAX 0.208868 PROXIES: TOTAL 1254 MAXPE 17 MAXPATCH 15 RefineTorusLB MEM: 3720.48 MB LDB: TIME 12.2392 LOAD: AVG 0.189839 MAX 0.199094 PROXIES: TOTAL 1252 MAXPE 17 MAXPATCH 15 RefineTorusLB MEM: 3720.48 MB LDB: ============== END OF LOAD BALANCING =============== 12.2412 LDB: =============== DONE WITH MIGRATION ================ 12.2445 LINE MINIMIZER BRACKET: DX 0.000250705 3.28424e-06 DU -2.70665 0.00132732 DUDX -22284.2 -97.5905 193.318 Info: useSync: 1 useProxySync: 0 PRESSURE: 880 -4337.75 -56.3305 -26.7295 -56.3305 -4527.91 73.9011 -26.7295 73.9011 -3910.63 GPRESSURE: 880 -4249.73 -58.2658 -16.9933 -67.5986 -4424.93 76.029 -48.558 81.8923 -3832.91 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 880 3035.5156 4032.5103 5749.7657 12.7501 -106295.3280 3777.6322 0.0000 0.0000 0.0000 -89687.1540 0.0000 -89687.1540 -89687.1540 0.0000 -4258.7632 -4169.1902 369451.9076 -4258.7632 -4169.1902 LINE MINIMIZER BRACKET: DX 0.000250705 3.28424e-07 DU -2.70665 0.00547548 DUDX -22284.2 -97.5905 -68.5205 PRESSURE: 881 -4337.78 -56.3241 -26.7295 -56.3241 -4527.92 73.9044 -26.7295 73.9044 -3910.65 GPRESSURE: 881 -4249.75 -58.2601 -16.9907 -67.5912 -4424.94 76.0318 -48.5557 81.8963 -3832.91 ENERGY: 881 3035.5124 4032.5084 5749.7663 12.7501 -106295.3240 3777.6273 0.0000 0.0000 0.0000 -89687.1595 0.0000 -89687.1595 -89687.1595 0.0000 -4258.7817 -4169.2025 369451.9076 -4258.7817 -4169.2025 LINE MINIMIZER REDUCING GRADIENT FROM 69250.1 TO 69.2501 PRESSURE: 882 -4301.96 -60.0497 -27.6441 -60.0497 -4491.5 74.0875 -27.6441 74.0875 -3875.38 GPRESSURE: 882 -4247.8 -60.2726 -22.0168 -69.7325 -4423.79 74.7014 -52.6386 79.8378 -3831.14 ENERGY: 882 3022.4534 4030.6439 5748.9939 12.7429 -106298.5714 3779.4130 0.0000 0.0000 0.0000 -89704.3243 0.0000 -89704.3243 -89704.3243 0.0000 -4222.9476 -4167.5744 369451.9076 -4222.9476 -4167.5744 PRESSURE: 883 -4271.63 -63.8289 -28.4734 -63.8289 -4460.27 74.3758 -28.4734 74.3758 -3845.2 GPRESSURE: 883 -4245.71 -62.2743 -26.8395 -71.8815 -4422.38 73.457 -56.5248 77.8836 -3829.17 ENERGY: 883 3013.5008 4030.4818 5748.3093 12.7462 -106301.9888 3782.0262 0.0000 0.0000 0.0000 -89714.9245 0.0000 -89714.9245 -89714.9245 0.0000 -4192.3702 -4165.7544 369451.9076 -4192.3702 -4165.7544 PRESSURE: 884 -4227.11 -71.6041 -30.4231 -71.6041 -4412.97 74.8051 -30.4231 74.8051 -3800.11 GPRESSURE: 884 -4240.73 -66.3129 -36.4338 -76.2936 -4418.49 70.7939 -64.2746 73.8184 -3824.6 ENERGY: 884 3007.9163 4035.2535 5747.2008 12.7841 -106309.1273 3789.7860 0.0000 0.0000 0.0000 -89716.1865 0.0000 -89716.1865 -89716.1865 0.0000 -4146.7315 -4161.2731 369451.9076 -4146.7315 -4161.2731 PRESSURE: 885 -4203.77 -87.5287 -34.775 -87.5287 -4378.06 74.9064 -34.775 74.9064 -3771.03 GPRESSURE: 885 -4228.39 -74.1479 -54.6089 -85.1447 -4405.53 64.6797 -79.0059 65.13 -3812.96 ENERGY: 885 3046.4061 4065.1051 5746.0073 12.9838 -106324.9912 3815.8621 0.0000 0.0000 0.0000 -89638.6269 0.0000 -89638.6269 -89638.6269 0.0000 -4117.6200 -4148.9617 369451.9076 -4117.6200 -4148.9617 LINE MINIMIZER BRACKET: DX 0.000590299 0.0011806 DU -1.26203 77.5597 DUDX -24492.5 20433.8 111628 PRESSURE: 886 -4244.61 -68.1023 -29.5702 -68.1023 -4431.93 74.5809 -29.5702 74.5809 -3818.11 GPRESSURE: 886 -4243.13 -64.5265 -32.1776 -74.3287 -4420.48 71.9737 -60.8498 75.6255 -3826.88 ENERGY: 886 3008.4072 4032.2529 5747.6597 12.7618 -106305.8971 3785.8504 0.0000 0.0000 0.0000 -89718.9651 0.0000 -89718.9651 -89718.9651 0.0000 -4164.8834 -4163.4969 369451.9076 -4164.8834 -4163.4969 LINE MINIMIZER BRACKET: DX 0.000323106 0.000267193 DU -4.04062 2.77859 DUDX -24492.5 63.3069 20433.8 LINE MINIMIZER REDUCING GRADIENT FROM 70404.3 TO 70.4043 PRESSURE: 887 -4245.26 -76.7709 -26.0915 -76.7709 -4414.33 75.4031 -26.0915 75.4031 -3807.84 GPRESSURE: 887 -4250.6 -68.8947 -31.513 -78.6649 -4425.6 72.6442 -57.5008 76.9356 -3826.64 ENERGY: 887 3003.6719 4037.5820 5746.2493 12.7244 -106338.5632 3790.9856 0.0000 0.0000 0.0000 -89747.3500 0.0000 -89747.3500 -89747.3500 0.0000 -4155.8118 -4167.6120 369451.9076 -4155.8118 -4167.6120 PRESSURE: 888 -4266.8 -85.6411 -23.3863 -85.6411 -4416.94 75.6685 -23.3863 75.6685 -3819.01 GPRESSURE: 888 -4256.97 -73.3021 -30.9355 -83.0027 -4429.1 72.7877 -54.2972 77.7649 -3825.95 ENERGY: 888 3013.8236 4049.6084 5745.1528 12.7303 -106371.7332 3799.6367 0.0000 0.0000 0.0000 -89750.7813 0.0000 -89750.7813 -89750.7813 0.0000 -4167.5828 -4170.6736 369451.9076 -4167.5828 -4170.6736 PRESSURE: 889 -4372.97 -104.106 -20.0593 -104.106 -4481.67 74.6309 -20.0593 74.6309 -3904.63 GPRESSURE: 889 -4266.38 -82.494 -29.6988 -91.931 -4430.35 71.661 -47.9141 78.0544 -3822.16 ENERGY: 889 3079.7929 4093.6750 5743.8976 12.8703 -106439.3484 3828.0039 0.0000 0.0000 0.0000 -89681.1087 0.0000 -89681.1087 -89681.1087 0.0000 -4253.0884 -4172.9635 369451.9076 -4253.0884 -4172.9635 LINE MINIMIZER BRACKET: DX 0.000578243 0.00115649 DU -3.43135 69.6726 DUDX -27463 15933.5 105042 PRESSURE: 890 -4256.54 -82.3978 -24.342 -82.3978 -4413.79 75.6292 -24.342 75.6292 -3812.58 GPRESSURE: 890 -4254.79 -71.6967 -31.1916 -81.4309 -4428.16 72.7872 -55.5134 77.5097 -3826.37 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 890 3008.3899 4044.4526 5745.5160 12.7232 -106359.6744 3796.0704 0.0000 0.0000 0.0000 -89752.5224 0.0000 -89752.5224 -89752.5224 0.0000 -4160.9737 -4169.7760 369451.9076 -4160.9737 -4169.7760 LINE MINIMIZER BRACKET: DX 0.000367579 0.000210664 DU -5.17239 1.74103 DUDX -27463 53.6349 15933.5 LINE MINIMIZER REDUCING GRADIENT FROM 80802.7 TO 80.8027 PRESSURE: 891 -4307.6 -75.5368 -17.635 -75.5368 -4450.88 69.4654 -17.635 69.4654 -3853.22 GPRESSURE: 891 -4263.41 -65.8465 -21.2559 -76.7252 -4433.35 66.3818 -43.5071 73.415 -3825.71 ENERGY: 891 3019.5935 4053.4170 5744.0546 12.6297 -106414.8695 3803.8611 0.0000 0.0000 0.0000 -89781.3136 0.0000 -89781.3136 -89781.3136 0.0000 -4203.9006 -4174.1538 369451.9076 -4203.9006 -4174.1538 PRESSURE: 892 -4383.49 -68.3485 -10.803 -68.3485 -4511.65 63.4344 -10.803 63.4344 -3917.69 GPRESSURE: 892 -4271.34 -59.7505 -10.8544 -71.8788 -4436.76 59.7363 -31.1715 69.0296 -3824.03 ENERGY: 892 3048.8188 4069.3732 5742.9080 12.5795 -106470.8387 3815.8295 0.0000 0.0000 0.0000 -89781.3296 0.0000 -89781.3296 -89781.3296 0.0000 -4270.9415 -4177.3771 369451.9076 -4270.9415 -4177.3771 PRESSURE: 893 -4608.97 -53.0719 2.30634 -53.0719 -4702.21 51.5752 2.30634 51.5752 -4116.69 GPRESSURE: 893 -4283.8 -47.0608 10.5207 -61.8782 -4436.19 45.586 -6.24233 59.2846 -3816.09 ENERGY: 893 3163.0772 4122.3158 5741.5787 12.6127 -106584.1352 3852.9980 0.0000 0.0000 0.0000 -89691.5528 0.0000 -89691.5528 -89691.5528 0.0000 -4475.9580 -4178.6958 369451.9076 -4475.9580 -4178.6958 LINE MINIMIZER BRACKET: DX 0.000535376 0.00107075 DU -0.0160283 89.7768 DUDX -27134.7 27491.5 140894 PRESSURE: 894 -4342.46 -72.0083 -14.2021 -72.0083 -4478.33 66.5155 -14.2021 66.5155 -3882.49 GPRESSURE: 894 -4267.45 -62.8538 -16.0801 -74.3453 -4435.26 63.1704 -37.3499 71.3389 -3824.98 ENERGY: 894 3031.9477 4060.5290 5743.4410 12.5991 -106442.7665 3809.3197 0.0000 0.0000 0.0000 -89784.9300 0.0000 -89784.9300 -89784.9300 0.0000 -4234.4270 -4175.8954 369451.9076 -4234.4270 -4175.8954 LINE MINIMIZER BRACKET: DX 0.000267979 0.000267397 DU -3.61638 3.60035 DUDX -27134.7 66.8945 27491.5 LINE MINIMIZER REDUCING GRADIENT FROM 66453.7 TO 66.4537 PRESSURE: 895 -4353.87 -64.0857 -17.9834 -64.0857 -4496.62 65.3457 -17.9834 65.3457 -3901.53 GPRESSURE: 895 -4272.26 -56.6248 -12.9852 -70.2606 -4441 57.3889 -32.9094 66.4597 -3832.12 ENERGY: 895 3034.3544 4061.5973 5742.0084 12.5073 -106478.6391 3816.7905 0.0000 0.0000 0.0000 -89811.3813 0.0000 -89811.3813 -89811.3813 0.0000 -4250.6741 -4181.7933 369451.9076 -4250.6741 -4181.7933 PRESSURE: 896 -4385.19 -56.7606 -21.7937 -56.7606 -4535.18 64.259 -21.7937 64.259 -3939.96 GPRESSURE: 896 -4275.88 -50.487 -9.75854 -66.3084 -4445.09 51.4966 -28.5196 61.5275 -3838.35 ENERGY: 896 3052.7821 4068.4058 5740.8462 12.4414 -106514.8932 3827.7355 0.0000 0.0000 0.0000 -89812.6822 0.0000 -89812.6822 -89812.6822 0.0000 -4286.7807 -4186.4416 369451.9076 -4286.7807 -4186.4416 PRESSURE: 897 -4508.47 -43.9065 -28.9583 -43.9065 -4672.42 61.977 -28.9583 61.977 -4074.61 GPRESSURE: 897 -4279.82 -38.6976 -2.34346 -58.8095 -4448.06 39.137 -19.3106 51.2009 -3847.61 ENERGY: 897 3137.9077 4099.6012 5739.3410 12.3884 -106588.8087 3860.5459 0.0000 0.0000 0.0000 -89739.0245 0.0000 -89739.0245 -89739.0245 0.0000 -4418.4986 -4191.8302 369451.9076 -4418.4986 -4191.8302 LINE MINIMIZER BRACKET: DX 0.000585752 0.0011715 DU -1.3009 73.6577 DUDX -23774.9 19238.2 106993 PRESSURE: 898 -4368.57 -59.9685 -20.0545 -59.9685 -4515.44 64.721 -20.0545 64.721 -3920.28 GPRESSURE: 898 -4274.28 -53.218 -11.1951 -68.0622 -4443.5 54.1333 -30.4612 63.7225 -3835.61 ENERGY: 898 3042.5413 4064.6380 5741.3334 12.4677 -106498.5470 3822.3925 0.0000 0.0000 0.0000 -89815.1741 0.0000 -89815.1741 -89815.1741 0.0000 -4268.0951 -4184.4661 369451.9076 -4268.0951 -4184.4661 LINE MINIMIZER BRACKET: DX 0.000323187 0.000262565 DU -3.79283 2.49193 DUDX -23774.9 -96.2108 19238.2 PRESSURE: 899 -4370.05 -59.6295 -20.2468 -59.6295 -4517.18 64.7041 -20.2468 64.7041 -3922.09 GPRESSURE: 899 -4274.45 -52.9308 -11.0719 -67.874 -4443.63 53.9005 -30.284 63.5353 -3835.91 ENERGY: 899 3043.4205 4064.9622 5741.2822 12.4648 -106500.1676 3822.8946 0.0000 0.0000 0.0000 -89815.1431 0.0000 -89815.1431 -89815.1431 0.0000 -4269.7736 -4184.6651 369451.9076 -4269.7736 -4184.6651 LINE MINIMIZER BRACKET: DX 0.000323187 2.62565e-05 DU -3.79283 0.0309594 DUDX -23774.9 -96.2108 1832.58 PRESSURE: 900 -4368.71 -59.9315 -20.0693 -59.9315 -4515.59 64.7219 -20.0693 64.7219 -3920.46 GPRESSURE: 900 -4274.3 -53.1854 -11.1784 -68.0405 -4443.5 54.1127 -30.4393 63.7061 -3835.64 TIMING: 900 CPU: 10.7388, 0.0114886/step Wall: 10.7388, 0.0114886/step, 0.00989296 hours remaining, 3720.484375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 900 3042.6278 4064.6699 5741.3283 12.4674 -106498.7043 3822.4424 0.0000 0.0000 0.0000 -89815.1686 0.0000 -89815.1686 -89815.1686 0.0000 -4268.2563 -4184.4813 369451.9076 -4268.2563 -4184.4813 LINE MINIMIZER BRACKET: DX 0.000323187 2.62565e-06 DU -3.79283 0.0054669 DUDX -23774.9 -96.2108 96.6317 PRESSURE: 901 -4368.58 -59.9662 -20.0576 -59.9662 -4515.45 64.7211 -20.0576 64.7211 -3920.3 GPRESSURE: 901 -4274.28 -53.2162 -11.1952 -68.0617 -4443.5 54.1313 -30.4608 63.7209 -3835.61 ENERGY: 901 3042.5500 4064.6411 5741.3329 12.4677 -106498.5616 3822.3975 0.0000 0.0000 0.0000 -89815.1724 0.0000 -89815.1724 -89815.1724 0.0000 -4268.1101 -4184.4664 369451.9076 -4268.1101 -4184.4664 LINE MINIMIZER BRACKET: DX 0.000323187 2.62565e-07 DU -3.79283 0.00163814 DUDX -23774.9 -96.2108 -76.9593 PRESSURE: 902 -4368.57 -59.9685 -20.0545 -59.9685 -4515.44 64.721 -20.0545 64.721 -3920.28 GPRESSURE: 902 -4274.28 -53.2181 -11.1951 -68.0622 -4443.5 54.1333 -30.4612 63.7225 -3835.61 ENERGY: 902 3042.5413 4064.6380 5741.3334 12.4677 -106498.5470 3822.3925 0.0000 0.0000 0.0000 -89815.1741 0.0000 -89815.1741 -89815.1741 0.0000 -4268.0951 -4184.4661 369451.9076 -4268.0951 -4184.4661 LINE MINIMIZER REDUCING GRADIENT FROM 74990.6 TO 74.9906 PRESSURE: 903 -4329.4 -64.6896 -26.1629 -64.6896 -4486.02 72.0296 -26.1629 72.0296 -3890.27 GPRESSURE: 903 -4272.2 -56.4983 -12.9934 -73.0135 -4444.07 57.2018 -28.5804 63.3315 -3835.91 ENERGY: 903 3027.5359 4057.8283 5739.8021 12.3894 -106510.8322 3830.8088 0.0000 0.0000 0.0000 -89842.4676 0.0000 -89842.4676 -89842.4676 0.0000 -4235.2305 -4184.0587 369451.9076 -4235.2305 -4184.0587 PRESSURE: 904 -4312.5 -69.6838 -32.5924 -69.6838 -4478.94 79.019 -32.5924 79.019 -3882.16 GPRESSURE: 904 -4268.72 -59.8891 -14.7186 -78.0382 -4443.12 59.9227 -26.7678 62.606 -3835.28 ENERGY: 904 3028.5122 4058.5163 5738.5901 12.3445 -106523.5944 3843.1260 0.0000 0.0000 0.0000 -89842.5054 0.0000 -89842.5054 -89842.5054 0.0000 -4224.5322 -4182.3740 369451.9076 -4224.5322 -4182.3740 PRESSURE: 905 -4346.54 -79.5389 -46.3564 -79.5389 -4530.5 92.4126 -46.3564 92.4126 -3931.35 GPRESSURE: 905 -4258.1 -66.4259 -17.9387 -87.515 -4435.74 64.8549 -23.3282 60.6645 -3830.75 ENERGY: 905 3078.8439 4082.7024 5737.1074 12.3555 -106550.7891 3880.0606 0.0000 0.0000 0.0000 -89759.7194 0.0000 -89759.7194 -89759.7194 0.0000 -4269.4641 -4174.8646 369451.9076 -4269.4641 -4174.8646 LINE MINIMIZER BRACKET: DX 0.00054513 0.00109026 DU -0.0377212 82.7859 DUDX -25165.9 25074.2 127903 PRESSURE: 906 -4318.14 -67.1476 -29.2639 -67.1476 -4479.84 75.5797 -29.2639 75.5797 -3883.43 GPRESSURE: 906 -4270.63 -58.168 -13.7836 -75.5096 -4443.94 58.6063 -27.5817 63.0114 -3835.67 ENERGY: 906 3026.0269 4057.2302 5739.1547 12.3627 -106517.2019 3836.4883 0.0000 0.0000 0.0000 -89845.9392 0.0000 -89845.9392 -89845.9392 0.0000 -4227.1347 -4183.4154 369451.9076 -4227.1347 -4183.4154 LINE MINIMIZER BRACKET: DX 0.000273315 0.000271815 DU -3.47158 3.43386 DUDX -25165.9 -46.3105 25074.2 LINE MINIMIZER REDUCING GRADIENT FROM 68240.6 TO 68.2406 PRESSURE: 907 -4277.78 -65.9647 -28.5267 -65.9647 -4438.49 78.3034 -28.5267 78.3034 -3842.48 GPRESSURE: 907 -4265.5 -57.1235 -15.8847 -74.0499 -4443.94 63.7751 -24.5738 61.7224 -3829.6 ENERGY: 907 3009.5736 4048.3762 5737.6361 12.3083 -106523.9578 3844.8477 0.0000 0.0000 0.0000 -89871.2159 0.0000 -89871.2159 -89871.2159 0.0000 -4186.2496 -4179.6786 369451.9076 -4186.2496 -4179.6786 PRESSURE: 908 -4258.48 -64.7366 -28.1053 -64.7366 -4417.52 81.2008 -28.1053 81.2008 -3821.9 GPRESSURE: 908 -4259.67 -55.845 -17.9529 -72.374 -4442.53 68.9366 -21.5527 60.3552 -3822.7 ENERGY: 908 3008.9981 4047.1860 5736.4731 12.2940 -106531.0824 3856.7105 0.0000 0.0000 0.0000 -89869.4208 0.0000 -89869.4208 -89869.4208 0.0000 -4165.9676 -4174.9655 369451.9076 -4165.9676 -4174.9655 LINE MINIMIZER BRACKET: DX 0.000566982 0.000566982 DU -25.2767 1.79511 DUDX -68240.6 -20609.2 27025.1 PRESSURE: 909 -4266.78 -65.497 -28.2398 -65.497 -4426.95 79.5898 -28.2398 79.5898 -3831.05 GPRESSURE: 909 -4263.01 -56.6556 -16.7227 -73.4125 -4443.55 66.0628 -23.2055 61.1906 -3826.7 ENERGY: 909 3007.3843 4046.9164 5737.0877 12.2971 -106526.9919 3849.5524 0.0000 0.0000 0.0000 -89873.7539 0.0000 -89873.7539 -89873.7539 0.0000 -4174.9260 -4177.7533 369451.9076 -4174.9260 -4177.7533 LINE MINIMIZER BRACKET: DX 0.000245739 0.000321243 DU -2.53798 4.33309 DUDX -20609.2 25.362 27025.1 LINE MINIMIZER REDUCING GRADIENT FROM 59771.3 TO 59.7713 PRESSURE: 910 -4270.33 -61.5554 -28.1901 -61.5554 -4430.23 76.5615 -28.1901 76.5615 -3836.54 GPRESSURE: 910 -4263.28 -53.745 -17.4506 -69.4456 -4445.95 67.9713 -22.679 60.7547 -3830.77 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 910 3007.3018 4043.9118 5736.3978 12.2971 -106541.4748 3852.9440 0.0000 0.0000 0.0000 -89888.6223 0.0000 -89888.6223 -89888.6223 0.0000 -4179.0292 -4179.9988 369451.9076 -4179.0292 -4179.9988 PRESSURE: 911 -4278.54 -57.4526 -28.0732 -57.4526 -4438.25 73.6985 -28.0732 73.6985 -3846.55 GPRESSURE: 911 -4263.61 -50.7387 -18.0321 -65.4203 -4448.29 69.9769 -22.0195 60.4254 -3834.77 ENERGY: 911 3010.9012 4042.4835 5735.8016 12.3039 -106556.1414 3857.0775 0.0000 0.0000 0.0000 -89897.5736 0.0000 -89897.5736 -89897.5736 0.0000 -4187.7805 -4182.2227 369451.9076 -4187.7805 -4182.2227 PRESSURE: 912 -4308.41 -49.1334 -28.0207 -49.1334 -4468.08 67.9047 -28.0207 67.9047 -3880.21 GPRESSURE: 912 -4263.85 -44.8334 -19.1706 -57.5525 -4452.31 73.6963 -20.6693 59.4954 -3842.66 ENERGY: 912 3029.1205 4044.3492 5734.8915 12.3377 -106585.7450 3867.6095 0.0000 0.0000 0.0000 -89897.4366 0.0000 -89897.4366 -89897.4366 0.0000 -4218.9020 -4186.2731 369451.9076 -4218.9020 -4186.2731 LINE MINIMIZER BRACKET: DX 0.000299007 0.000598014 DU -8.95135 0.137043 DUDX -39718.8 -19667.7 20490.3 PRESSURE: 913 -4291.06 -53.43 -28.0318 -53.43 -4450.71 70.7992 -28.0318 70.7992 -3860.96 GPRESSURE: 913 -4263.78 -47.8686 -18.6169 -61.571 -4450.4 71.815 -21.3765 59.967 -3838.73 ENERGY: 913 3018.0702 4042.6194 5735.3046 12.3173 -106570.7398 3861.9020 0.0000 0.0000 0.0000 -89900.5263 0.0000 -89900.5263 -89900.5263 0.0000 -4200.9077 -4184.3058 369451.9076 -4200.9077 -4184.3058 LINE MINIMIZER BRACKET: DX 0.000295563 0.000302451 DU -2.95265 3.0897 DUDX -19667.7 165.607 20490.3 PRESSURE: 914 -4289.6 -53.8356 -28.0491 -53.8356 -4449.25 71.0835 -28.0491 71.0835 -3859.32 GPRESSURE: 914 -4263.76 -48.1561 -18.5737 -61.9548 -4450.19 71.6285 -21.4574 60.0097 -3838.34 ENERGY: 914 3017.1919 4042.5366 5735.3502 12.3156 -106569.2725 3861.3862 0.0000 0.0000 0.0000 -89900.4920 0.0000 -89900.4920 -89900.4920 0.0000 -4199.3918 -4184.0997 369451.9076 -4199.3918 -4184.0997 LINE MINIMIZER BRACKET: DX 2.95563e-05 0.000302451 DU -0.0342557 3.0897 DUDX -1818.27 165.607 20490.3 PRESSURE: 915 -4290.91 -53.4673 -28.0339 -53.4673 -4450.57 70.8279 -28.0339 70.8279 -3860.78 GPRESSURE: 915 -4263.78 -47.8944 -18.6129 -61.6052 -4450.39 71.7963 -21.3845 59.9718 -3838.68 ENERGY: 915 3017.9807 4042.6104 5735.3092 12.3171 -106570.5937 3861.8500 0.0000 0.0000 0.0000 -89900.5262 0.0000 -89900.5262 -89900.5262 0.0000 -4200.7548 -4184.2860 369451.9076 -4200.7548 -4184.2860 LINE MINIMIZER BRACKET: DX 2.95563e-06 0.000302451 DU -9.76693e-05 3.0897 DUDX -32.8878 165.607 20490.3 LINE MINIMIZER REDUCING GRADIENT FROM 70652.2 TO 70.6522 PRESSURE: 916 -4307.39 -51.5692 -26.7845 -51.5692 -4470.13 68.5685 -26.7845 68.5685 -3881.79 GPRESSURE: 916 -4264.61 -47.8334 -16.0085 -60.6535 -4448.61 74.8369 -18.5981 61.5389 -3843.73 ENERGY: 916 3023.6402 4040.8675 5734.7248 12.3274 -106594.0192 3865.7293 0.0000 0.0000 0.0000 -89916.7300 0.0000 -89916.7300 -89916.7300 0.0000 -4219.7723 -4185.6471 369451.9076 -4219.7723 -4185.6471 PRESSURE: 917 -4329.13 -49.4208 -25.5807 -49.4208 -4494.89 66.3928 -25.5807 66.3928 -3908.05 GPRESSURE: 917 -4265.11 -47.6356 -13.4009 -59.6107 -4446.47 77.7823 -15.8118 63.0376 -3848.59 ENERGY: 917 3032.8531 4040.7878 5734.2375 12.3427 -106617.5460 3870.4839 0.0000 0.0000 0.0000 -89926.8410 0.0000 -89926.8410 -89926.8410 0.0000 -4244.0233 -4186.7222 369451.9076 -4244.0233 -4186.7222 PRESSURE: 918 -4388.26 -45.0905 -23.3783 -45.0905 -4560.08 62.2393 -23.3783 62.2393 -3976.62 GPRESSURE: 918 -4265.08 -47.5774 -8.22773 -57.9502 -4441.19 83.3264 -10.2713 65.8058 -3858.06 ENERGY: 918 3061.9523 4045.6195 5733.5553 12.3885 -106665.0273 3882.6669 0.0000 0.0000 0.0000 -89928.8449 0.0000 -89928.8449 -89928.8449 0.0000 -4308.3202 -4188.1128 369451.9076 -4308.3202 -4188.1128 PRESSURE: 919 -4569.81 -34.5558 -19.3031 -34.5558 -4752.59 55.0949 -19.3031 55.0949 -4176.27 GPRESSURE: 919 -4261.31 -47.0913 2.43523 -54.7421 -4426.21 93.5677 1.20554 70.8416 -3874.18 ENERGY: 919 3163.3021 4075.2614 5733.3598 12.5417 -106761.4530 3918.1182 0.0000 0.0000 0.0000 -89858.8699 0.0000 -89858.8699 -89858.8699 0.0000 -4499.5580 -4187.2332 369451.9076 -4499.5580 -4187.2332 LINE MINIMIZER BRACKET: DX 0.000543987 0.00108797 DU -2.00384 69.975 DUDX -26050 18830.4 110271 PRESSURE: 920 -4361.04 -46.965 -24.2707 -46.965 -4530.33 63.9445 -24.2707 63.9445 -3945.41 GPRESSURE: 920 -4265.31 -47.6073 -10.3913 -58.6348 -4443.6 81.0606 -12.5877 64.6895 -3854.22 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 920 3048.0490 4042.7892 5733.7931 12.3669 -106645.1525 3877.1339 0.0000 0.0000 0.0000 -89931.0205 0.0000 -89931.0205 -89931.0205 0.0000 -4278.9267 -4187.7078 369451.9076 -4278.9267 -4187.7078 LINE MINIMIZER BRACKET: DX 0.000316495 0.000227491 DU -4.17947 2.17563 DUDX -26050 16.0324 18830.4 LINE MINIMIZER REDUCING GRADIENT FROM 66456.8 TO 66.4568 PRESSURE: 921 -4354.42 -43.5535 -18.393 -43.5535 -4536.68 62.5994 -18.393 62.5994 -3945.47 GPRESSURE: 921 -4263.1 -49.3699 -6.51824 -59.6188 -4433.36 82.4521 -9.20728 65.2093 -3851.94 ENERGY: 921 3050.3796 4039.3718 5732.8182 12.3550 -106675.9014 3885.5201 0.0000 0.0000 0.0000 -89955.4566 0.0000 -89955.4566 -89955.4566 0.0000 -4278.8559 -4182.8014 369451.9076 -4278.8559 -4182.8014 PRESSURE: 922 -4368.63 -40.0682 -12.7416 -40.0682 -4563.3 60.9527 -12.7416 60.9527 -3965.62 GPRESSURE: 922 -4260.1 -50.7954 -2.61096 -60.4029 -4421.82 83.3678 -5.78182 65.2902 -3849.28 ENERGY: 922 3068.4576 4041.9899 5732.1623 12.3690 -106707.2486 3897.2997 0.0000 0.0000 0.0000 -89954.9700 0.0000 -89954.9700 -89954.9700 0.0000 -4299.1827 -4177.0634 369451.9076 -4299.1827 -4177.0634 LINE MINIMIZER BRACKET: DX 0.000557248 0.000557248 DU -24.4362 0.486633 DUDX -66456.8 -21630.1 23452.9 PRESSURE: 923 -4358.64 -41.929 -15.6787 -41.929 -4547.04 61.8679 -15.6787 61.8679 -3952.53 GPRESSURE: 923 -4261.75 -50.134 -4.67857 -60.0672 -4428.08 82.9736 -7.59296 65.3248 -3850.59 ENERGY: 923 3057.0984 4039.8773 5732.4630 12.3585 -106690.8816 3890.7521 0.0000 0.0000 0.0000 -89958.3323 0.0000 -89958.3323 -89958.3323 0.0000 -4286.0723 -4180.1401 369451.9076 -4286.0723 -4180.1401 LINE MINIMIZER BRACKET: DX 0.000267812 0.000289437 DU -2.87563 3.36226 DUDX -21630.1 -9.07821 23452.9 LINE MINIMIZER REDUCING GRADIENT FROM 63298 TO 63.298 PRESSURE: 924 -4328.92 -42.4415 -15.9766 -42.4415 -4523.37 60.8133 -15.9766 60.8133 -3925.88 GPRESSURE: 924 -4260.71 -52.3458 -9.12675 -61.7561 -4428.43 81.7994 -12.5644 64.6212 -3850.57 ENERGY: 924 3047.6573 4036.5325 5731.8591 12.3464 -106695.6365 3893.8687 0.0000 0.0000 0.0000 -89973.3726 0.0000 -89973.3726 -89973.3726 0.0000 -4259.3915 -4179.9026 369451.9076 -4259.3915 -4179.9026 PRESSURE: 925 -4304.16 -42.9047 -16.3761 -42.9047 -4504.51 59.8124 -16.3761 59.8124 -3903.79 GPRESSURE: 925 -4259.48 -54.5666 -13.5283 -63.4712 -4428.54 80.662 -17.4866 63.9415 -3850.23 ENERGY: 925 3041.8316 4034.6317 5731.3247 12.3438 -106700.4658 3897.8020 0.0000 0.0000 0.0000 -89982.5320 0.0000 -89982.5320 -89982.5320 0.0000 -4237.4849 -4179.4151 369451.9076 -4237.4849 -4179.4151 PRESSURE: 926 -4269.24 -43.6649 -17.6563 -43.6649 -4480.96 57.7424 -17.6563 57.7424 -3873.49 GPRESSURE: 926 -4256.12 -58.9933 -22.4316 -66.937 -4427.78 78.2373 -27.3788 62.441 -3848.85 ENERGY: 926 3040.9815 4035.1646 5730.4652 12.3675 -106710.2861 3908.1582 0.0000 0.0000 0.0000 -89983.1490 0.0000 -89983.1490 -89983.1490 0.0000 -4207.8951 -4177.5793 369451.9076 -4207.8951 -4177.5793 PRESSURE: 927 -4259.19 -43.2959 -21.4285 -43.2959 -4491.03 53.6186 -21.4285 53.6186 -3868.97 GPRESSURE: 927 -4247.22 -66.7174 -39.9107 -72.9366 -4422.81 73.1895 -46.8108 59.2015 -3843.66 ENERGY: 927 3082.4843 4053.5873 5729.5852 12.5325 -106731.5642 3939.1497 0.0000 0.0000 0.0000 -89914.2253 0.0000 -89914.2253 -89914.2253 0.0000 -4206.3982 -4171.2278 369451.9076 -4206.3982 -4171.2278 LINE MINIMIZER BRACKET: DX 0.000565014 0.00113003 DU -0.616956 68.9237 DUDX -21940.5 19433.5 102950 PRESSURE: 928 -4283.37 -43.3864 -17.0871 -43.3864 -4489.86 58.7805 -17.0871 58.7805 -3885.6 GPRESSURE: 928 -4257.88 -56.9507 -18.3147 -65.3435 -4428.41 79.4515 -22.8036 63.2258 -3849.69 ENERGY: 928 3039.5912 4034.1917 5730.8373 12.3515 -106705.6741 3902.8383 0.0000 0.0000 0.0000 -89985.8642 0.0000 -89985.8642 -89985.8642 0.0000 -4219.6092 -4178.6603 369451.9076 -4219.6092 -4178.6603 LINE MINIMIZER BRACKET: DX 0.000297536 0.000267478 DU -3.33218 2.71522 DUDX -21940.5 -165.939 19433.5 PRESSURE: 929 -4281.7 -43.42 -17.1715 -43.42 -4488.75 58.6512 -17.1715 58.6512 -3884.17 GPRESSURE: 929 -4257.66 -57.1596 -18.7579 -65.5052 -4428.33 79.3054 -23.2953 63.123 -3849.58 ENERGY: 929 3039.5853 4034.2307 5730.7972 12.3527 -106706.0938 3903.3363 0.0000 0.0000 0.0000 -89985.7917 0.0000 -89985.7917 -89985.7917 0.0000 -4218.2058 -4178.5236 369451.9076 -4218.2058 -4178.5236 LINE MINIMIZER BRACKET: DX 0.000297536 2.67478e-05 DU -3.33218 0.0725509 DUDX -21940.5 -165.939 1792.56 PRESSURE: 930 -4283.21 -43.3879 -17.1006 -43.3879 -4489.75 58.7652 -17.1006 58.7652 -3885.45 GPRESSURE: 930 -4257.87 -56.9696 -18.3639 -65.3574 -4428.4 79.4344 -22.8577 63.2142 -3849.68 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 930 3039.5892 4034.1950 5730.8332 12.3516 -106705.7198 3902.8877 0.0000 0.0000 0.0000 -89985.8631 0.0000 -89985.8631 -89985.8631 0.0000 -4219.4709 -4178.6508 369451.9076 -4219.4709 -4178.6508 LINE MINIMIZER BRACKET: DX 0.000297536 2.67478e-06 DU -3.33218 0.00113397 DUDX -21940.5 -165.939 29.8632 LINE MINIMIZER REDUCING GRADIENT FROM 70049.5 TO 70.0495 PRESSURE: 931 -4248.73 -52.4294 -17.9242 -52.4294 -4448.01 58.008 -17.9242 58.008 -3851.32 GPRESSURE: 931 -4256.86 -66.5165 -24.6917 -73.7167 -4429.42 80.6322 -29.8436 65.2795 -3850.59 ENERGY: 931 3025.9706 4031.5600 5729.5086 12.3870 -106721.5519 3910.7708 0.0000 0.0000 0.0000 -90011.3549 0.0000 -90011.3549 -90011.3549 0.0000 -4182.6876 -4178.9570 369451.9076 -4182.6876 -4178.9570 PRESSURE: 932 -4235.6 -60.9253 -19.139 -60.9253 -4426.84 57.4923 -19.139 57.4923 -3838.3 GPRESSURE: 932 -4254.85 -75.8642 -31.1247 -81.8272 -4429.07 81.7145 -36.9428 67.2215 -3850.48 ENERGY: 932 3026.1990 4035.0511 5728.4719 12.4674 -106737.9804 3922.3501 0.0000 0.0000 0.0000 -90013.4409 0.0000 -90013.4409 -90013.4409 0.0000 -4166.9150 -4178.1361 369451.9076 -4166.9150 -4178.1361 PRESSURE: 933 -4272.41 -77.2889 -22.0442 -77.2889 -4445.87 56.6928 -22.0442 56.6928 -3874.98 GPRESSURE: 933 -4246.84 -95.0342 -43.7651 -98.4039 -4423.88 83.0466 -50.8476 70.2844 -3846.4 ENERGY: 933 3068.8183 4060.4606 5727.2576 12.7660 -106772.2856 3957.0108 0.0000 0.0000 0.0000 -89945.9724 0.0000 -89945.9724 -89945.9724 0.0000 -4197.7538 -4172.3748 369451.9076 -4197.7538 -4172.3748 LINE MINIMIZER BRACKET: DX 0.000531906 0.00106381 DU -2.08596 67.4685 DUDX -26024.5 18352.3 109036 PRESSURE: 934 -4238.49 -57.436 -18.643 -57.436 -4433.1 57.7413 -18.643 57.7413 -3841.16 GPRESSURE: 934 -4255.87 -71.976 -28.5094 -78.4553 -4429.41 81.3437 -34.0536 66.5006 -3850.71 ENERGY: 934 3024.4218 4032.8700 5728.8641 12.4287 -106731.1822 3917.1261 0.0000 0.0000 0.0000 -90015.4715 0.0000 -90015.4715 -90015.4715 0.0000 -4170.9165 -4178.6629 369451.9076 -4170.9165 -4178.6629 LINE MINIMIZER BRACKET: DX 0.000312778 0.000219128 DU -4.11663 2.03066 DUDX -26024.5 13.7291 18352.3 LINE MINIMIZER REDUCING GRADIENT FROM 64824.4 TO 64.8244 PRESSURE: 935 -4270.19 -59.1372 -11.8429 -59.1372 -4443.4 54.7607 -11.8429 54.7607 -3862.19 GPRESSURE: 935 -4260.46 -72.4569 -20.3155 -78.397 -4428.63 80.6098 -25.5916 65.9339 -3847.64 ENERGY: 935 3029.8762 4036.2051 5727.5024 12.4742 -106771.3300 3926.1617 0.0000 0.0000 0.0000 -90039.1103 0.0000 -90039.1103 -90039.1103 0.0000 -4191.9243 -4178.9083 369451.9076 -4191.9243 -4178.9083 PRESSURE: 936 -4322.05 -60.1898 -5.17121 -60.1898 -4473.03 51.9118 -5.17121 51.9118 -3902.79 GPRESSURE: 936 -4264.26 -72.826 -11.9375 -78.2607 -4426.55 79.6928 -17.0225 65.1174 -3843.87 ENERGY: 936 3050.1694 4045.5193 5726.4253 12.5434 -106812.0206 3938.5954 0.0000 0.0000 0.0000 -90038.7679 0.0000 -90038.7679 -90038.7679 0.0000 -4232.6224 -4178.2246 369451.9076 -4232.6224 -4178.2246 LINE MINIMIZER BRACKET: DX 0.00054901 0.00054901 DU -23.6388 0.342456 DUDX -64824.4 -21219.8 22826.1 PRESSURE: 937 -4292.87 -59.7198 -8.59253 -59.7198 -4455.36 53.3901 -8.59253 53.3901 -3879.54 GPRESSURE: 937 -4262.4 -72.6418 -16.2713 -78.333 -4427.77 80.2147 -21.4472 65.5946 -3845.98 ENERGY: 937 3037.8697 4039.9825 5726.9434 12.5049 -106791.0453 3931.7714 0.0000 0.0000 0.0000 -90041.9734 0.0000 -90041.9734 -90041.9734 0.0000 -4209.2557 -4178.7170 369451.9076 -4209.2557 -4178.7170 LINE MINIMIZER BRACKET: DX 0.000266666 0.000282344 DU -2.86305 3.20551 DUDX -21219.8 110.501 22826.1 PRESSURE: 938 -4290.42 -59.643 -8.93095 -59.643 -4453.91 53.5314 -8.93095 53.5314 -3877.6 GPRESSURE: 938 -4262.25 -72.5984 -16.6912 -78.3142 -4427.83 80.2622 -21.8779 65.6376 -3846.15 ENERGY: 938 3036.9124 4039.5413 5726.9962 12.5016 -106789.0658 3931.1741 0.0000 0.0000 0.0000 -90041.9401 0.0000 -90041.9401 -90041.9401 0.0000 -4207.3113 -4178.7447 369451.9076 -4207.3113 -4178.7447 LINE MINIMIZER BRACKET: DX 2.66666e-05 0.000282344 DU -0.0332355 3.20551 DUDX -2028.13 110.501 22826.1 PRESSURE: 939 -4292.62 -59.709 -8.62913 -59.709 -4455.19 53.3959 -8.62913 53.3959 -3879.34 GPRESSURE: 939 -4262.39 -72.6334 -16.3156 -78.3284 -4427.75 80.2119 -21.4931 65.5909 -3845.99 ENERGY: 939 3037.7724 4039.9378 5726.9486 12.5046 -106790.8384 3931.7113 0.0000 0.0000 0.0000 -90041.9637 0.0000 -90041.9637 -90041.9637 0.0000 -4209.0499 -4178.7107 369451.9076 -4209.0499 -4178.7107 LINE MINIMIZER BRACKET: DX 2.66666e-06 0.000282344 DU -0.00966852 3.20551 DUDX -103.447 110.501 22826.1 PRESSURE: 940 -4292.84 -59.7192 -8.59581 -59.7192 -4455.34 53.3914 -8.59581 53.3914 -3879.52 GPRESSURE: 940 -4262.4 -72.6416 -16.2754 -78.333 -4427.77 80.2151 -21.4514 65.595 -3845.98 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 940 3037.8600 4039.9781 5726.9439 12.5049 -106791.0256 3931.7654 0.0000 0.0000 0.0000 -90041.9734 0.0000 -90041.9734 -90041.9734 0.0000 -4209.2362 -4178.7174 369451.9076 -4209.2362 -4178.7174 LINE MINIMIZER BRACKET: DX 2.66666e-07 0.000282344 DU -5.42836e-06 3.20551 DUDX 89.1161 110.501 22826.1 PRESSURE: 941 -4292.87 -59.7198 -8.59253 -59.7198 -4455.36 53.3901 -8.59253 53.3901 -3879.54 GPRESSURE: 941 -4262.4 -72.6418 -16.2713 -78.333 -4427.77 80.2147 -21.4472 65.5946 -3845.98 ENERGY: 941 3037.8697 4039.9825 5726.9434 12.5049 -106791.0453 3931.7714 0.0000 0.0000 0.0000 -90041.9734 0.0000 -90041.9734 -90041.9734 0.0000 -4209.2557 -4178.7170 369451.9076 -4209.2557 -4178.7170 LINE MINIMIZER REDUCING GRADIENT FROM 62482.8 TO 62.4828 PRESSURE: 942 -4314.06 -58.8446 -8.09087 -58.8446 -4471.59 51.207 -8.09087 51.207 -3897.44 GPRESSURE: 942 -4265.87 -70.3472 -13.4353 -76.0004 -4431.04 77.6917 -18.2052 63.4827 -3847.98 ENERGY: 942 3041.4124 4042.3333 5726.2185 12.4976 -106814.7739 3935.9152 0.0000 0.0000 0.0000 -90056.3970 0.0000 -90056.3970 -90056.3970 0.0000 -4227.6962 -4181.6279 369451.9076 -4227.6962 -4181.6279 PRESSURE: 943 -4340.03 -57.9676 -7.60643 -57.9676 -4492.2 48.9285 -7.60643 48.9285 -3919.93 GPRESSURE: 943 -4269.1 -68.1494 -10.4812 -73.7822 -4433.67 75.0104 -14.8639 61.2012 -3849.82 ENERGY: 943 3048.5197 4046.2080 5725.5723 12.4947 -106838.4782 3940.8629 0.0000 0.0000 0.0000 -90064.8205 0.0000 -90064.8205 -90064.8205 0.0000 -4250.7216 -4184.1951 369451.9076 -4250.7216 -4184.1951 PRESSURE: 944 -4406.57 -55.5682 -6.66176 -55.5682 -4547.44 44.7719 -6.66176 44.7719 -3979.17 GPRESSURE: 944 -4275.05 -63.3963 -4.24092 -69.0534 -4437.88 69.903 -7.84193 56.8171 -3853.47 ENERGY: 944 3073.5226 4058.5064 5724.5194 12.5023 -106886.3406 3953.2078 0.0000 0.0000 0.0000 -90064.0820 0.0000 -90064.0820 -90064.0820 0.0000 -4311.0575 -4188.8002 369451.9076 -4311.0575 -4188.8002 LINE MINIMIZER BRACKET: DX 0.00027647 0.00055294 DU -8.42357 0.73859 DUDX -41323.2 -20074.8 22768.8 PRESSURE: 945 -4368.88 -56.9168 -7.21006 -56.9168 -4515.67 46.9243 -7.21006 46.9243 -3945.35 GPRESSURE: 945 -4272.04 -65.9416 -7.66233 -71.5884 -4435.71 72.5835 -11.68 59.1184 -3851.56 ENERGY: 945 3058.4413 4051.2203 5725.0387 12.4961 -106860.8365 3946.2404 0.0000 0.0000 0.0000 -90067.3998 0.0000 -90067.3998 -90067.3998 0.0000 -4276.6330 -4186.4403 369451.9076 -4276.6330 -4186.4403 LINE MINIMIZER BRACKET: DX 0.000259221 0.000293718 DU -2.57926 3.31785 DUDX -20074.8 -54.5707 22768.8 LINE MINIMIZER REDUCING GRADIENT FROM 63155.2 TO 63.1552 PRESSURE: 946 -4364.37 -61.8155 -10.4275 -61.8155 -4510.67 47.7892 -10.4275 47.7892 -3945.49 GPRESSURE: 946 -4272.1 -68.3174 -8.9242 -73.8066 -4435.38 71.6633 -11.8084 58.4113 -3857.47 ENERGY: 946 3054.8281 4052.2072 5724.3593 12.4700 -106875.7051 3950.0173 0.0000 0.0000 0.0000 -90081.8231 0.0000 -90081.8231 -90081.8231 0.0000 -4273.5097 -4188.3193 369451.9076 -4273.5097 -4188.3193 PRESSURE: 947 -4364.72 -67.0501 -13.8284 -67.0501 -4510.55 48.5421 -13.8284 48.5421 -3950.1 GPRESSURE: 947 -4271.99 -70.917 -10.3234 -76.2529 -4434.84 70.5593 -12.0598 57.5156 -3863.06 ENERGY: 947 3054.5668 4054.7056 5723.7709 12.4510 -106890.6712 3954.5965 0.0000 0.0000 0.0000 -90090.5803 0.0000 -90090.5803 -90090.5803 0.0000 -4275.1229 -4189.9620 369451.9076 -4275.1229 -4189.9620 PRESSURE: 948 -4379.71 -77.9658 -20.6923 -77.9658 -4524.32 50.1595 -20.6923 50.1595 -3972.78 GPRESSURE: 948 -4270.98 -76.2374 -13.0641 -81.291 -4432.49 68.3006 -12.4029 55.6322 -3873.29 ENERGY: 948 3064.1760 4064.2050 5722.8688 12.4341 -106920.6388 3966.1976 0.0000 0.0000 0.0000 -90090.7574 0.0000 -90090.7574 -90090.7574 0.0000 -4292.2707 -4192.2512 369451.9076 -4292.2707 -4192.2512 PRESSURE: 949 -4467.43 -101.222 -35.4237 -101.222 -4610.09 53.2939 -35.4237 53.2939 -4074.09 GPRESSURE: 949 -4266.08 -86.9644 -18.9648 -91.3849 -4424.87 63.175 -13.2452 51.1429 -3892.02 ENERGY: 949 3124.7707 4100.9537 5722.1664 12.4840 -106982.4190 3999.4577 0.0000 0.0000 0.0000 -90022.5865 0.0000 -90022.5865 -90022.5865 0.0000 -4383.8703 -4194.3234 369451.9076 -4383.8703 -4194.3234 LINE MINIMIZER BRACKET: DX 0.00054544 0.00109088 DU -0.177124 68.1709 DUDX -21638.3 20210.5 105545 PRESSURE: 950 -4369.98 -72.5066 -17.2236 -72.5066 -4515.14 49.3259 -17.2236 49.3259 -3959.35 GPRESSURE: 950 -4271.63 -73.5875 -11.6424 -78.7744 -4433.79 69.3998 -12.1818 56.5458 -3868.39 TIMING: 950 CPU: 11.2881, 0.010986/step Wall: 11.2881, 0.0109859/step, 0.00930753 hours remaining, 3720.484375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 950 3057.7513 4058.7830 5723.2669 12.4389 -106905.8614 3960.0786 0.0000 0.0000 0.0000 -90093.5427 0.0000 -90093.5427 -90093.5427 0.0000 -4281.4892 -4191.2694 369451.9076 -4281.4892 -4191.2694 LINE MINIMIZER BRACKET: DX 0.000277033 0.000268407 DU -2.96241 2.78528 DUDX -21638.3 -436.704 20210.5 PRESSURE: 951 -4370.8 -73.0543 -17.5581 -73.0543 -4515.87 49.4059 -17.5581 49.4059 -3960.45 GPRESSURE: 951 -4271.64 -73.8589 -11.7754 -79.0335 -4433.7 69.2882 -12.194 56.4549 -3868.85 ENERGY: 951 3058.2455 4059.2602 5723.2231 12.4381 -106907.3481 3960.6546 0.0000 0.0000 0.0000 -90093.5266 0.0000 -90093.5266 -90093.5266 0.0000 -4282.3751 -4191.3944 369451.9076 -4282.3751 -4191.3944 LINE MINIMIZER BRACKET: DX 0.000277033 2.68407e-05 DU -2.96241 0.0160513 DUDX -21638.3 -436.704 1623.62 PRESSURE: 952 -4370.14 -72.623 -17.2985 -72.623 -4515.28 49.3438 -17.2985 49.3438 -3959.57 GPRESSURE: 952 -4271.63 -73.647 -11.6748 -78.8298 -4433.76 69.377 -12.1893 56.5278 -3868.47 ENERGY: 952 3057.8528 4058.8825 5723.2575 12.4388 -106906.1677 3960.1995 0.0000 0.0000 0.0000 -90093.5365 0.0000 -90093.5365 -90093.5365 0.0000 -4281.6646 -4191.2879 369451.9076 -4281.6646 -4191.2879 LINE MINIMIZER BRACKET: DX 0.000277033 5.66405e-06 DU -2.96241 0.00617431 DUDX -21638.3 -436.704 -1.96324 PRESSURE: 953 -4369.98 -72.5066 -17.2236 -72.5066 -4515.14 49.3259 -17.2236 49.3259 -3959.35 GPRESSURE: 953 -4271.63 -73.5875 -11.6424 -78.7744 -4433.79 69.3997 -12.1818 56.5458 -3868.39 ENERGY: 953 3057.7513 4058.7830 5723.2669 12.4389 -106905.8615 3960.0786 0.0000 0.0000 0.0000 -90093.5427 0.0000 -90093.5427 -90093.5427 0.0000 -4281.4892 -4191.2694 369451.9076 -4281.4892 -4191.2694 LINE MINIMIZER REDUCING GRADIENT FROM 61281.3 TO 61.2813 PRESSURE: 954 -4321.49 -81.815 -22.1845 -81.815 -4459.77 51.4603 -22.1845 51.4603 -3914.6 GPRESSURE: 954 -4272.22 -80.4421 -17.3527 -84.2488 -4425.44 67.9024 -13.9617 53.1667 -3871.7 ENERGY: 954 3040.8155 4057.1468 5722.2271 12.4234 -106916.2911 3967.5525 0.0000 0.0000 0.0000 -90116.1259 0.0000 -90116.1259 -90116.1259 0.0000 -4231.9502 -4189.7855 369451.9076 -4231.9502 -4189.7855 PRESSURE: 955 -4291.96 -90.7868 -27.4031 -90.7868 -4422.67 54.0201 -27.4031 54.0201 -3888.37 GPRESSURE: 955 -4272.12 -87.3395 -23.0641 -89.7745 -4416.25 66.4786 -15.6936 49.799 -3874.95 ENERGY: 955 3037.2803 4060.9746 5721.5182 12.4484 -106927.3444 3978.1329 0.0000 0.0000 0.0000 -90116.9900 0.0000 -90116.9900 -90116.9900 0.0000 -4200.9987 -4187.7763 369451.9076 -4200.9987 -4187.7763 PRESSURE: 956 -4289.06 -107.235 -38.8538 -107.235 -4401.59 60.2875 -38.8538 60.2875 -3889.54 GPRESSURE: 956 -4269.07 -100.738 -34.7579 -100.417 -4393.66 63.8525 -19.3078 43.1434 -3879.3 ENERGY: 956 3070.8278 4084.7643 5721.0915 12.6186 -106950.1045 4008.8990 0.0000 0.0000 0.0000 -90051.9032 0.0000 -90051.9032 -90051.9032 0.0000 -4193.3989 -4180.6743 369451.9076 -4193.3989 -4180.6743 LINE MINIMIZER BRACKET: DX 0.000550363 0.00110073 DU -0.864099 65.0868 DUDX -21325.5 18712.2 99707.2 PRESSURE: 957 -4303.25 -86.6939 -24.8724 -86.6939 -4437.55 52.7861 -24.8724 52.7861 -3898.21 GPRESSURE: 957 -4272.27 -84.1556 -20.3331 -87.2251 -4420.63 67.1271 -14.8066 51.348 -3873.5 ENERGY: 957 3037.2429 4058.5337 5721.8040 12.4318 -106922.1973 3972.8621 0.0000 0.0000 0.0000 -90119.3226 0.0000 -90119.3226 -90119.3226 0.0000 -4213.0003 -4188.8033 369451.9076 -4213.0003 -4188.8033 LINE MINIMIZER BRACKET: DX 0.000296483 0.00025388 DU -3.19674 2.33264 DUDX -21325.5 223.368 18712.2 PRESSURE: 958 -4304.88 -86.2101 -24.6186 -86.2101 -4439.53 52.6432 -24.6186 52.6432 -3899.62 GPRESSURE: 958 -4272.33 -83.7835 -20.0544 -86.926 -4421.13 67.1979 -14.7387 51.5236 -3873.33 ENERGY: 958 3037.4251 4058.3240 5721.8420 12.4305 -106921.6198 3972.2903 0.0000 0.0000 0.0000 -90119.3081 0.0000 -90119.3081 -90119.3081 0.0000 -4214.6751 -4188.9306 369451.9076 -4214.6751 -4188.9306 LINE MINIMIZER BRACKET: DX 2.96483e-05 0.00025388 DU -0.0145385 2.33264 DUDX -1933.43 223.368 18712.2 PRESSURE: 959 -4303.5 -86.6236 -24.8313 -86.6236 -4437.85 52.7609 -24.8313 52.7609 -3898.42 GPRESSURE: 959 -4272.28 -84.1021 -20.2885 -87.1845 -4420.71 67.1355 -14.794 51.3718 -3873.47 ENERGY: 959 3037.2689 4058.4999 5721.8099 12.4316 -106922.1035 3972.7720 0.0000 0.0000 0.0000 -90119.3213 0.0000 -90119.3213 -90119.3213 0.0000 -4213.2553 -4188.8195 369451.9076 -4213.2553 -4188.8195 LINE MINIMIZER BRACKET: DX 4.63933e-06 0.00025388 DU -0.00139662 2.33264 DUDX -114.087 223.368 18712.2 PRESSURE: 960 -4303.29 -86.6798 -24.8633 -86.6798 -4437.62 52.7811 -24.8633 52.7811 -3898.25 GPRESSURE: 960 -4272.27 -84.145 -20.3231 -87.2172 -4420.66 67.1291 -14.8037 51.3535 -3873.49 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 960 3037.2484 4058.5265 5721.8053 12.4318 -106922.1753 3972.8429 0.0000 0.0000 0.0000 -90119.3205 0.0000 -90119.3205 -90119.3205 0.0000 -4213.0524 -4188.8046 369451.9076 -4213.0524 -4188.8046 LINE MINIMIZER BRACKET: DX 9.88048e-07 0.00025388 DU -0.00216336 2.33264 DUDX 151.454 223.368 18712.2 PRESSURE: 961 -4303.25 -86.6939 -24.8724 -86.6939 -4437.55 52.7861 -24.8724 52.7861 -3898.21 GPRESSURE: 961 -4272.27 -84.1556 -20.3331 -87.2251 -4420.63 67.1271 -14.8066 51.348 -3873.5 ENERGY: 961 3037.2429 4058.5337 5721.8040 12.4318 -106922.1973 3972.8621 0.0000 0.0000 0.0000 -90119.3227 0.0000 -90119.3227 -90119.3227 0.0000 -4213.0003 -4188.8033 369451.9076 -4213.0003 -4188.8033 LINE MINIMIZER REDUCING GRADIENT FROM 67292.9 TO 67.2929 PRESSURE: 962 -4279.08 -85.0432 -28.5326 -85.0432 -4408.33 48.5881 -28.5326 48.5881 -3863.8 GPRESSURE: 962 -4278.15 -84.902 -27.2136 -85.2369 -4423.17 62.1848 -17.9256 44.1475 -3867.35 ENERGY: 962 3026.8055 4056.6004 5720.8112 12.4891 -106940.8545 3981.0979 0.0000 0.0000 0.0000 -90143.0503 0.0000 -90143.0503 -90143.0503 0.0000 -4183.7364 -4189.5540 369451.9076 -4183.7364 -4189.5540 PRESSURE: 963 -4275.14 -82.6134 -32.2548 -82.6134 -4398.74 44.736 -32.2548 44.736 -3849.25 GPRESSURE: 963 -4283 -85.3562 -33.9053 -82.9383 -4423.88 57.1894 -20.8334 36.8653 -3860.45 ENERGY: 963 3029.9695 4060.1302 5720.0701 12.5859 -106959.7849 3992.7697 0.0000 0.0000 0.0000 -90144.2594 0.0000 -90144.2594 -90144.2594 0.0000 -4174.3736 -4189.1128 369451.9076 -4174.3736 -4189.1128 PRESSURE: 964 -4327.33 -76.4783 -40.0093 -76.4783 -4439.19 37.3738 -40.0093 37.3738 -3879.29 GPRESSURE: 964 -4289.12 -86.2689 -46.8545 -78.276 -4420.51 46.416 -26.1243 21.4038 -3843.88 ENERGY: 964 3077.2087 4083.4291 5719.3574 12.8997 -106998.6027 4026.7503 0.0000 0.0000 0.0000 -90078.9576 0.0000 -90078.9576 -90078.9576 0.0000 -4215.2690 -4184.5010 369451.9076 -4215.2690 -4184.5010 LINE MINIMIZER BRACKET: DX 0.000517942 0.00103588 DU -1.20916 65.3018 DUDX -23963.9 19373 106882 PRESSURE: 965 -4274.39 -83.79 -30.538 -83.79 -4400.45 46.416 -30.538 46.416 -3853.22 GPRESSURE: 965 -4280.94 -85.188 -30.892 -84.0013 -4423.64 59.4262 -19.5125 40.1283 -3863.56 ENERGY: 965 3026.8790 4057.8825 5720.3695 12.5378 -106951.2281 3987.1321 0.0000 0.0000 0.0000 -90146.4272 0.0000 -90146.4272 -90146.4272 0.0000 -4176.0169 -4189.3800 369451.9076 -4176.0169 -4189.3800 LINE MINIMIZER BRACKET: DX 0.000286822 0.00023112 DU -3.37689 2.16774 DUDX -23963.9 22.379 19373 LINE MINIMIZER REDUCING GRADIENT FROM 63652.7 TO 63.6527 PRESSURE: 966 -4298.13 -82.1092 -30.919 -82.1092 -4425.6 43.754 -30.919 43.754 -3869.78 GPRESSURE: 966 -4278.45 -84.3618 -31.203 -80.9438 -4426.46 58.5897 -17.7086 39.4053 -3856.15 ENERGY: 966 3035.1899 4058.2913 5719.3283 12.6167 -106990.0915 3995.4250 0.0000 0.0000 0.0000 -90169.2403 0.0000 -90169.2403 -90169.2403 0.0000 -4197.8380 -4187.0235 369451.9076 -4197.8380 -4187.0235 PRESSURE: 967 -4340.99 -80.3181 -31.685 -80.3181 -4469.64 41.0954 -31.685 41.0954 -3905.24 GPRESSURE: 967 -4274.81 -83.6103 -31.3944 -77.9264 -4427.7 57.5066 -15.7306 38.4422 -3848.22 ENERGY: 967 3057.1386 4063.9534 5718.5377 12.7137 -107029.1778 4006.9267 0.0000 0.0000 0.0000 -90169.9077 0.0000 -90169.9077 -90169.9077 0.0000 -4238.6244 -4183.5744 369451.9076 -4238.6244 -4183.5744 PRESSURE: 968 -4484.51 -76.2146 -34.7448 -76.2146 -4614.85 35.526 -34.7448 35.526 -4032.51 GPRESSURE: 968 -4264.49 -82.0466 -31.7297 -71.7225 -4425.89 54.4791 -11.5704 35.6903 -3830.31 ENERGY: 968 3142.0972 4091.1373 5717.7233 12.9631 -107108.4019 4039.8561 0.0000 0.0000 0.0000 -90104.6249 0.0000 -90104.6249 -90104.6249 0.0000 -4377.2860 -4173.5617 369451.9076 -4377.2860 -4173.5617 LINE MINIMIZER BRACKET: DX 0.000529886 0.00105977 DU -0.667435 65.2828 DUDX -22120 19574.1 104082 PRESSURE: 969 -4318.35 -81.1912 -31.3003 -81.1912 -4446.51 42.3147 -31.3003 42.3147 -3886.22 GPRESSURE: 969 -4276.54 -83.9773 -31.348 -79.3627 -4427.23 58.0106 -16.7062 38.8949 -3852 ENERGY: 969 3045.1298 4060.6378 5718.8776 12.6659 -107010.7141 4001.1196 0.0000 0.0000 0.0000 -90172.2834 0.0000 -90172.2834 -90172.2834 0.0000 -4217.0272 -4185.2557 369451.9076 -4217.0272 -4185.2557 LINE MINIMIZER BRACKET: DX 0.000280961 0.000248925 DU -3.04317 2.37573 DUDX -22120 -42.8964 19574.1 LINE MINIMIZER REDUCING GRADIENT FROM 61899.1 TO 61.8991 PRESSURE: 970 -4344.11 -77.9357 -27.8777 -77.9357 -4467.06 44.8123 -27.8777 44.8123 -3910.65 GPRESSURE: 970 -4266.8 -79.4187 -25.7416 -74.6646 -4415.27 59.9974 -10.0328 42.441 -3848.98 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 970 3056.5558 4060.0150 5717.9155 12.7272 -107050.4998 4009.1250 0.0000 0.0000 0.0000 -90194.1613 0.0000 -90194.1613 -90194.1613 0.0000 -4240.6075 -4177.0156 369451.9076 -4240.6075 -4177.0156 PRESSURE: 971 -4389.23 -74.2299 -25.2685 -74.2299 -4506.01 47.2488 -25.2685 47.2488 -3953.59 GPRESSURE: 971 -4256.54 -74.7626 -20.4535 -69.7934 -4402.38 61.9391 -3.59068 45.9613 -3845.51 ENERGY: 971 3082.1005 4064.7218 5717.2314 12.8057 -107090.6311 4020.1827 0.0000 0.0000 0.0000 -90193.5890 0.0000 -90193.5890 -90193.5890 0.0000 -4282.9436 -4168.1404 369451.9076 -4282.9436 -4168.1404 LINE MINIMIZER BRACKET: DX 0.00053253 0.00053253 DU -21.8778 0.572282 DUDX -61899.1 -19832.1 22667.4 PRESSURE: 972 -4363.11 -76.1574 -26.5814 -76.1574 -4483.28 45.9869 -26.5814 45.9869 -3928.71 GPRESSURE: 972 -4262.01 -77.1486 -23.2363 -72.3016 -4409.31 60.9367 -6.98825 44.1249 -3847.39 ENERGY: 972 3066.9010 4061.5828 5717.5563 12.7623 -107069.5070 4013.9854 0.0000 0.0000 0.0000 -90196.7192 0.0000 -90196.7192 -90196.7192 0.0000 -4258.3681 -4172.9060 369451.9076 -4258.3681 -4172.9060 LINE MINIMIZER BRACKET: DX 0.000252579 0.000279952 DU -2.55796 3.13024 DUDX -19832.1 260.986 22667.4 PRESSURE: 973 -4361.01 -76.3318 -26.6964 -76.3318 -4481.45 45.8794 -26.6964 45.8794 -3926.71 GPRESSURE: 973 -4262.49 -77.3682 -23.4769 -72.5321 -4409.9 60.8535 -7.28362 43.965 -3847.55 ENERGY: 973 3065.7231 4061.3720 5717.5894 12.7586 -107067.5930 4013.4683 0.0000 0.0000 0.0000 -90196.6816 0.0000 -90196.6816 -90196.6816 0.0000 -4256.3919 -4173.3123 369451.9076 -4256.3919 -4173.3123 LINE MINIMIZER BRACKET: DX 2.52579e-05 0.000279952 DU -0.0376262 3.13024 DUDX -1752.66 260.986 22667.4 PRESSURE: 974 -4362.91 -76.1764 -26.5888 -76.1764 -4483.09 45.982 -26.5888 45.982 -3928.51 GPRESSURE: 974 -4262.07 -77.1721 -23.2568 -72.3266 -4409.37 60.9338 -7.01414 44.1151 -3847.41 ENERGY: 974 3066.7817 4061.5612 5717.5596 12.7619 -107069.3181 4013.9334 0.0000 0.0000 0.0000 -90196.7203 0.0000 -90196.7203 -90196.7203 0.0000 -4258.1712 -4172.9487 369451.9076 -4258.1712 -4172.9487 LINE MINIMIZER BRACKET: DX 2.27321e-05 2.52579e-06 DU -0.0387522 0.00112602 DUDX -1752.66 59.8033 260.986 LINE MINIMIZER REDUCING GRADIENT FROM 62088.7 TO 62.0887 PRESSURE: 975 -4354.02 -73.7035 -26.4796 -73.7035 -4472.43 45.1343 -26.4796 45.1343 -3918.24 GPRESSURE: 975 -4260.48 -74.682 -24.8657 -70.2358 -4404.45 59.1588 -8.39551 43.1151 -3847.95 ENERGY: 975 3063.7381 4058.1420 5717.0767 12.7850 -107079.4008 4017.0721 0.0000 0.0000 0.0000 -90210.5869 0.0000 -90210.5869 -90210.5869 0.0000 -4248.2291 -4170.9611 369451.9076 -4248.2291 -4170.9611 PRESSURE: 976 -4349.69 -71.2715 -26.4791 -71.2715 -4466.23 44.2144 -26.4791 44.2144 -3912.42 GPRESSURE: 976 -4258.56 -72.1712 -26.5382 -68.1204 -4399.07 57.3356 -9.81715 42.0573 -3848.15 ENERGY: 976 3063.8315 4055.9155 5716.6616 12.8176 -107089.3983 4020.9572 0.0000 0.0000 0.0000 -90219.2148 0.0000 -90219.2148 -90219.2148 0.0000 -4242.7772 -4168.5929 369451.9076 -4242.7772 -4168.5929 PRESSURE: 977 -4354.76 -66.4728 -26.5575 -66.4728 -4467.94 41.8788 -26.5575 41.8788 -3915.19 GPRESSURE: 977 -4253.77 -67.0097 -29.8172 -63.7206 -4387.65 53.2165 -12.5531 39.505 -3848.54 ENERGY: 977 3073.4282 4055.0371 5716.0372 12.9113 -107109.7487 4030.9963 0.0000 0.0000 0.0000 -90221.3386 0.0000 -90221.3386 -90221.3386 0.0000 -4245.9625 -4163.3199 369451.9076 -4245.9625 -4163.3199 PRESSURE: 978 -4420.57 -57.6019 -27.4928 -57.6019 -4526.73 35.9844 -27.4928 35.9844 -3976.72 GPRESSURE: 978 -4241.04 -56.5539 -36.5552 -54.7029 -4361.17 44.1452 -18.0348 33.5281 -3847.63 ENERGY: 978 3130.5095 4067.5671 5715.6220 13.2135 -107151.3893 4060.3905 0.0000 0.0000 0.0000 -90164.0868 0.0000 -90164.0868 -90164.0868 0.0000 -4308.0078 -4149.9478 369451.9076 -4308.0078 -4149.9478 LINE MINIMIZER BRACKET: DX 0.000526626 0.00105325 DU -2.12383 57.2518 DUDX -23465.9 15287.1 93832.8 PRESSURE: 979 -4350.54 -68.3556 -26.5027 -68.3556 -4465.05 42.836 -26.5027 42.836 -3911.98 GPRESSURE: 979 -4255.8 -69.0664 -28.5227 -65.4761 -4392.31 54.8716 -11.4709 40.537 -3848.57 ENERGY: 979 3068.1303 4054.8150 5716.2513 12.8697 -107101.7028 4026.6601 0.0000 0.0000 0.0000 -90222.9763 0.0000 -90222.9763 -90222.9763 0.0000 -4242.5235 -4165.5608 369451.9076 -4242.5235 -4165.5608 LINE MINIMIZER BRACKET: DX 0.000318277 0.000208348 DU -3.76147 1.63764 DUDX -23465.9 -71.3194 15287.1 PRESSURE: 980 -4350.8 -68.183 -26.4988 -68.183 -4465.18 42.7528 -26.4988 42.7528 -3912.15 GPRESSURE: 980 -4255.58 -68.8801 -28.6445 -65.3176 -4391.82 54.7164 -11.5731 40.4455 -3848.55 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 980 3068.5716 4054.8037 5716.2280 12.8736 -107102.4780 4027.0722 0.0000 0.0000 0.0000 -90222.9289 0.0000 -90222.9289 -90222.9289 0.0000 -4242.7080 -4165.3143 369451.9076 -4242.7080 -4165.3143 LINE MINIMIZER BRACKET: DX 0.000318277 2.08348e-05 DU -3.76147 0.0473447 DUDX -23465.9 -71.3194 1463.25 PRESSURE: 981 -4350.57 -68.3381 -26.4986 -68.3381 -4465.07 42.8305 -26.4986 42.8305 -3911.99 GPRESSURE: 981 -4255.79 -69.0474 -28.5312 -65.4606 -4392.28 54.8595 -11.4773 40.5303 -3848.56 ENERGY: 981 3068.1736 4054.8136 5716.2490 12.8701 -107101.7850 4026.7011 0.0000 0.0000 0.0000 -90222.9777 0.0000 -90222.9777 -90222.9777 0.0000 -4242.5456 -4165.5415 369451.9076 -4242.5456 -4165.5415 LINE MINIMIZER BRACKET: DX 2.08348e-06 1.87513e-05 DU -0.00139694 0.0487416 DUDX -71.3194 82.0928 1463.25 PRESSURE: 982 -4350.57 -68.3398 -26.4984 -68.3398 -4465.07 42.8276 -26.4984 42.8276 -3911.99 GPRESSURE: 982 -4255.79 -69.0494 -28.5299 -65.4622 -4392.28 54.8572 -11.476 40.5274 -3848.56 ENERGY: 982 3068.1692 4054.8137 5716.2492 12.8701 -107101.7738 4026.6970 0.0000 0.0000 0.0000 -90222.9746 0.0000 -90222.9746 -90222.9746 0.0000 -4242.5402 -4165.5401 369451.9076 -4242.5402 -4165.5401 LINE MINIMIZER BRACKET: DX 2.08348e-07 1.87513e-05 DU -0.00308418 0.0487416 DUDX 66.7087 82.0928 1463.25 PRESSURE: 983 -4350.57 -68.3381 -26.4986 -68.3381 -4465.07 42.8305 -26.4986 42.8305 -3911.99 GPRESSURE: 983 -4255.79 -69.0474 -28.5312 -65.4606 -4392.28 54.8595 -11.4773 40.5303 -3848.56 ENERGY: 983 3068.1736 4054.8136 5716.2490 12.8701 -107101.7850 4026.7011 0.0000 0.0000 0.0000 -90222.9777 0.0000 -90222.9777 -90222.9777 0.0000 -4242.5456 -4165.5415 369451.9076 -4242.5456 -4165.5415 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 64083.1 TO 64.0831 PRESSURE: 984 -3953.25 -124.677 -60.9762 -124.677 -4163.67 15.3122 -60.9762 15.3122 -3534.84 GPRESSURE: 984 -4324.86 -149.434 -92.9752 -134.959 -4509.02 50.5165 -68.6769 34.4659 -3875.06 ENERGY: 984 3187.0763 4078.9210 5716.3254 12.4545 -106976.4791 3986.4173 0.0000 0.0000 0.0000 -89995.2846 0.0000 -89995.2846 -89995.2846 0.0000 -3883.9199 -4236.3131 369451.9076 -3883.9199 -4236.3131 LINE MINIMIZER BRACKET: DX 0 0.004096 DU 0 227.693 DUDX -64083.1 -64083.1 173417 PRESSURE: 985 -4228.86 -85.408 -34.2237 -85.408 -4371.38 36.8238 -34.2237 36.8238 -3792.32 GPRESSURE: 985 -4269.06 -90.7233 -46.4872 -85.0148 -4418.44 55.6396 -27.7693 40.8367 -3846.48 ENERGY: 985 3029.0323 4038.3587 5715.6135 12.7096 -107068.2101 4014.7294 0.0000 0.0000 0.0000 -90257.7666 0.0000 -90257.7666 -90257.7666 0.0000 -4130.8512 -4177.9941 369451.9076 -4130.8512 -4177.9941 LINE MINIMIZER BRACKET: DX 0.00109668 0.00299932 DU -34.7889 262.482 DUDX -64083.1 561.18 173417 PRESSURE: 986 -4240.54 -83.7562 -33.3936 -83.7562 -4380.32 37.4824 -33.3936 37.4824 -3803.67 GPRESSURE: 986 -4267.58 -88.5574 -44.7075 -83.084 -4415.66 55.6352 -26.1631 40.879 -3846.38 ENERGY: 986 3030.5740 4039.2508 5715.6568 12.7241 -107071.5715 4015.8873 0.0000 0.0000 0.0000 -90257.4786 0.0000 -90257.4786 -90257.4786 0.0000 -4141.5078 -4176.5400 369451.9076 -4141.5078 -4176.5400 LINE MINIMIZER BRACKET: DX 0.000109668 0.00299932 DU -0.288042 262.482 DUDX -5873.15 561.18 173417 PRESSURE: 987 -4230.03 -85.2434 -34.136 -85.2434 -4372.27 36.89 -34.136 36.89 -3793.45 GPRESSURE: 987 -4268.91 -90.5064 -46.3053 -84.8221 -4418.17 55.6394 -27.6046 40.8416 -3846.48 ENERGY: 987 3029.1629 4038.4403 5715.6176 12.7111 -107068.5520 4014.8448 0.0000 0.0000 0.0000 -90257.7753 0.0000 -90257.7753 -90257.7753 0.0000 -4131.9176 -4177.8523 369451.9076 -4131.9176 -4177.8523 LINE MINIMIZER BRACKET: DX 9.87012e-05 1.09668e-05 DU -0.29668 0.00863789 DUDX -5873.15 -81.9483 561.18 PRESSURE: 988 -4229.91 -85.26 -34.1444 -85.26 -4372.18 36.8834 -34.1444 36.8834 -3793.34 GPRESSURE: 988 -4268.93 -90.5282 -46.3232 -84.8416 -4418.2 55.6394 -27.6208 40.8411 -3846.48 ENERGY: 988 3029.1496 4038.4321 5715.6172 12.7109 -107068.5185 4014.8333 0.0000 0.0000 0.0000 -90257.7754 0.0000 -90257.7754 -90257.7754 0.0000 -4131.8117 -4177.8672 369451.9076 -4131.8117 -4177.8672 LINE MINIMIZER BRACKET: DX 1.09668e-06 9.87012e-06 DU -0.000174427 0.00881232 DUDX -81.9483 -17.634 561.18 LINE MINIMIZER REDUCING GRADIENT FROM 82236.2 TO 82.2362 PRESSURE: 989 -4218.06 -77.9116 -34.688 -77.9116 -4355.93 40.6115 -34.688 40.6115 -3779.35 GPRESSURE: 989 -4283.3 -85.1447 -46.5729 -79.0147 -4426.06 56.0611 -25.5665 42.0104 -3852.58 ENERGY: 989 3018.6211 4034.6510 5715.2616 12.6345 -107077.1012 4006.9188 0.0000 0.0000 0.0000 -90289.0142 0.0000 -90289.0142 -90289.0142 0.0000 -4117.7806 -4187.3106 369451.9076 -4117.7806 -4187.3106 PRESSURE: 990 -4208.86 -70.6207 -35.2126 -70.6207 -4342.34 44.1866 -35.2126 44.1866 -3769 GPRESSURE: 990 -4298.04 -79.8947 -46.6758 -73.2442 -4434.2 56.1427 -23.29 42.8069 -3859.84 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 990 3017.2141 4035.0247 5715.0076 12.5703 -107085.6524 3999.6022 0.0000 0.0000 0.0000 -90306.2336 0.0000 -90306.2336 -90306.2336 0.0000 -4106.7349 -4197.3616 369451.9076 -4106.7349 -4197.3616 PRESSURE: 991 -4198.44 -56.3288 -36.0512 -56.3288 -4323.76 51.108 -36.0512 51.108 -3759.13 GPRESSURE: 991 -4328.71 -69.9449 -46.2792 -62.012 -4451.92 55.4977 -17.9036 43.4924 -3877.78 ENERGY: 991 3041.8498 4048.1068 5714.8101 12.4773 -107102.8057 3986.7425 0.0000 0.0000 0.0000 -90298.8193 0.0000 -90298.8193 -90298.8193 0.0000 -4093.7754 -4219.4721 369451.9076 -4093.7754 -4219.4721 LINE MINIMIZER BRACKET: DX 0.000465 0.00093 DU -17.2194 7.41432 DUDX -52134.6 -22068.9 37981 PRESSURE: 992 -4203.84 -65.3334 -35.5386 -65.3334 -4334.3 46.7787 -35.5386 46.7787 -3763.75 GPRESSURE: 992 -4309.17 -76.16 -46.6113 -69.0751 -4440.61 56.046 -21.4261 43.2155 -3865.96 ENERGY: 992 3022.0035 4037.9278 5714.8867 12.5307 -107092.0165 3994.6051 0.0000 0.0000 0.0000 -90310.0626 0.0000 -90310.0626 -90310.0626 0.0000 -4100.6331 -4205.2466 369451.9076 -4100.6331 -4205.2466 LINE MINIMIZER BRACKET: DX 0.000341598 0.000588402 DU -3.82901 11.2433 DUDX -22068.9 -1.44969 37981 LINE MINIMIZER REDUCING GRADIENT FROM 125373 TO 125.373 PRESSURE: 993 -4265.81 -67.7748 -38.3521 -67.7748 -4399.49 49.1927 -38.3521 49.1927 -3828.89 GPRESSURE: 993 -4323.17 -75.805 -44.6971 -68.7442 -4461.26 55.5608 -18.7675 46.5885 -3883.4 ENERGY: 993 3029.4840 4044.5339 5714.5156 12.4481 -107137.3463 3985.9126 0.0000 0.0000 0.0000 -90350.4522 0.0000 -90350.4522 -90350.4522 0.0000 -4164.7292 -4222.6115 369451.9076 -4164.7292 -4222.6115 PRESSURE: 994 -4332.15 -69.8152 -41.3711 -69.8152 -4468.92 51.9175 -41.3711 51.9175 -3898.52 GPRESSURE: 994 -4337.19 -75.3867 -42.6134 -68.3766 -4481.43 55.0665 -15.9368 49.9274 -3900.8 ENERGY: 994 3045.5344 4055.0161 5714.2536 12.3792 -107182.8052 3978.3660 0.0000 0.0000 0.0000 -90377.2560 0.0000 -90377.2560 -90377.2560 0.0000 -4233.1981 -4239.8067 369451.9076 -4233.1981 -4239.8067 PRESSURE: 995 -4477.8 -73.1747 -47.9018 -73.1747 -4620.57 58.1235 -47.9018 58.1235 -4050.59 GPRESSURE: 995 -4365.08 -74.9036 -37.8533 -68.0216 -4520.38 53.9224 -9.66004 56.354 -3934.77 ENERGY: 995 3103.6606 4087.6685 5714.0548 12.2827 -107273.7999 3966.6681 0.0000 0.0000 0.0000 -90389.4652 0.0000 -90389.4652 -90389.4652 0.0000 -4382.9895 -4273.4090 369451.9076 -4382.9895 -4273.4090 PRESSURE: 996 -4819.61 -76.3134 -63.0151 -76.3134 -4974.62 73.4057 -63.0151 73.4057 -4406.72 GPRESSURE: 996 -4418.95 -74.8109 -26.2056 -68.302 -4592.14 51.142 5.09557 68.2545 -3999.8 ENERGY: 996 3326.4074 4199.9198 5714.9350 12.2556 -107455.4268 3956.6119 0.0000 0.0000 0.0000 -90245.2971 0.0000 -90245.2971 -90245.2971 0.0000 -4733.6467 -4336.9658 369451.9076 -4733.6467 -4336.9658 LINE MINIMIZER BRACKET: DX 0.00075443 0.00150886 DU -12.2093 144.168 DUDX -52672 20914.7 170752 PRESSURE: 997 -4434.98 -72.3631 -46.0242 -72.3631 -4576.07 56.2684 -46.0242 56.2684 -4005.98 GPRESSURE: 997 -4357.22 -75.0294 -39.3053 -68.1005 -4509.56 54.2607 -11.5375 54.5707 -3925.3 ENERGY: 997 3083.7367 4076.8833 5714.0672 12.3043 -107248.1258 3969.5105 0.0000 0.0000 0.0000 -90391.6238 0.0000 -90391.6238 -90391.6238 0.0000 -4339.0121 -4264.0272 369451.9076 -4339.0121 -4264.0272 LINE MINIMIZER BRACKET: DX 0.000541768 0.000212661 DU -14.3678 2.15857 DUDX -52672 82.1055 20914.7 LINE MINIMIZER REDUCING GRADIENT FROM 96190.3 TO 96.1903 PRESSURE: 998 -4431.74 -57.3808 -16.0997 -57.3808 -4571.24 56.1946 -16.0997 56.1946 -4009.7 GPRESSURE: 998 -4369.11 -61.8877 -17.1606 -55.1847 -4521.04 61.1726 10.1055 63.7907 -3940.51 ENERGY: 998 3078.7931 4076.4274 5713.4829 12.2057 -107277.5612 3957.9235 0.0000 0.0000 0.0000 -90438.7285 0.0000 -90438.7285 -90438.7285 0.0000 -4337.5602 -4276.8889 369451.9076 -4337.5602 -4276.8889 PRESSURE: 999 -4446.44 -42.4561 15.1344 -42.4561 -4582.73 55.4597 15.1344 55.4597 -4031.13 GPRESSURE: 999 -4383.45 -49.4297 6.45245 -42.879 -4532.77 66.8727 33.1616 71.6767 -3957.98 ENERGY: 999 3125.3701 4088.2334 5713.1116 12.1502 -107306.9318 3950.4919 0.0000 0.0000 0.0000 -90417.5745 0.0000 -90417.5745 -90417.5745 0.0000 -4353.4345 -4291.3994 369451.9076 -4353.4345 -4291.3994 LINE MINIMIZER BRACKET: DX 0.000843939 0.000843939 DU -47.1047 21.154 DUDX -96190.3 -15362 65410.9 PRESSURE: 1000 -4433.18 -54.536 -10.2225 -54.536 -4572.23 56.1 -10.2225 56.1 -4012.39 GPRESSURE: 1000 -4371.67 -59.4628 -12.742 -52.7941 -4523.31 62.3407 14.4205 65.3871 -3943.64 TIMING: 1000 CPU: 11.8469, 0.011176/step Wall: 11.8469, 0.011176/step, 0.00931332 hours remaining, 3732.484375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1000 3083.6766 4077.7284 5713.3960 12.1919 -107283.1705 3956.1933 0.0000 0.0000 0.0000 -90439.9844 0.0000 -90439.9844 -90439.9844 0.0000 -4339.2667 -4279.5409 369451.9076 -4339.2667 -4279.5409 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1000 LINE MINIMIZER BRACKET: DX 0.000160342 0.000683597 DU -1.25584 22.4099 DUDX -15362 -13.291 65410.9 LINE MINIMIZER REDUCING GRADIENT FROM 115031 TO 115.031 WRITING COORDINATES TO DCD FILE AT STEP 1000 WRITING COORDINATES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART COORDINATES The last position output (seq=1000) takes 0.005 seconds, 3732.484 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=1000) takes 0.003 seconds, 3732.484 MB of memory in use PRESSURE: 1001 -4393.2 -55.3381 -13.1822 -55.3381 -4537.59 56.3062 -13.1822 56.3062 -3972.06 GPRESSURE: 1001 -4376.28 -62.2121 -21.5102 -55.4048 -4530.4 64.2967 4.74724 67.3917 -3946.59 ENERGY: 1001 3061.2947 4068.3261 5713.0521 12.1994 -107279.7378 3950.7401 0.0000 0.0000 0.0000 -90474.1254 0.0000 -90474.1254 -90474.1254 0.0000 -4300.9525 -4284.4246 369451.9076 -4300.9525 -4284.4246 PRESSURE: 1002 -4357.15 -56.2113 -16.1381 -56.2113 -4506.82 56.5331 -16.1381 56.5331 -3935.79 GPRESSURE: 1002 -4380.78 -65.0054 -30.1359 -58.0405 -4537 66.0971 -4.79208 69.2187 -3949.46 ENERGY: 1002 3047.0411 4061.7125 5712.7795 12.2189 -107276.2902 3946.3456 0.0000 0.0000 0.0000 -90496.1925 0.0000 -90496.1925 -90496.1925 0.0000 -4266.5864 -4289.0822 369451.9076 -4266.5864 -4289.0822 PRESSURE: 1003 -4296.64 -58.15 -22.1417 -58.15 -4457.38 57.4608 -22.1417 57.4608 -3875.65 GPRESSURE: 1003 -4389.25 -70.7327 -47.0432 -63.3624 -4549.26 69.6704 -23.5429 72.7834 -3955.26 ENERGY: 1003 3042.7454 4056.8773 5712.4506 12.2942 -107269.5247 3940.7071 0.0000 0.0000 0.0000 -90504.4501 0.0000 -90504.4501 -90504.4501 0.0000 -4209.8898 -4297.9242 369451.9076 -4209.8898 -4297.9242 PRESSURE: 1004 -4222.91 -62.7691 -34.8395 -62.7691 -4406.08 60.4525 -34.8395 60.4525 -3804.09 GPRESSURE: 1004 -4404.99 -82.7962 -79.543 -74.2273 -4569.33 76.2219 -59.8675 79.0015 -3966.26 ENERGY: 1004 3130.0869 4080.9408 5712.6673 12.5932 -107256.1784 3941.8931 0.0000 0.0000 0.0000 -90377.9970 0.0000 -90377.9970 -90377.9970 0.0000 -4144.3603 -4313.5266 369451.9076 -4144.3603 -4313.5266 LINE MINIMIZER BRACKET: DX 0.000698693 0.00139739 DU -8.25759 126.453 DUDX -46097.3 22368.8 158425 PRESSURE: 1005 -4314.72 -57.4969 -20.2001 -57.4969 -4471.79 57.1002 -20.2001 57.1002 -3893.5 GPRESSURE: 1005 -4386.54 -68.8441 -41.6007 -61.6254 -4545.4 68.5135 -17.4938 71.6405 -3953.35 ENERGY: 1005 3040.6111 4057.2255 5712.5263 12.2642 -107271.7164 3942.0914 0.0000 0.0000 0.0000 -90506.9979 0.0000 -90506.9979 -90506.9979 0.0000 -4226.6678 -4295.0967 369451.9076 -4226.6678 -4295.0967 LINE MINIMIZER BRACKET: DX 0.000470116 0.000228577 DU -10.8053 2.54775 DUDX -46097.3 13.3849 22368.8 LINE MINIMIZER REDUCING GRADIENT FROM 91402 TO 91.402 PRESSURE: 1006 -4338.8 -50.9193 -14.3342 -50.9193 -4493.71 57.4325 -14.3342 57.4325 -3911.18 GPRESSURE: 1006 -4392.08 -60.9069 -35.0461 -56.1178 -4531.8 65.1149 -14.4345 68.8584 -3953.07 ENERGY: 1006 3039.8056 4045.4533 5711.9559 12.2124 -107297.7499 3939.1144 0.0000 0.0000 0.0000 -90549.2082 0.0000 -90549.2082 -90549.2082 0.0000 -4247.8955 -4292.3168 369451.9076 -4247.8955 -4292.3168 PRESSURE: 1007 -4376.46 -44.1678 -7.37448 -44.1678 -4527.47 58.2417 -7.37448 58.2417 -3945.94 GPRESSURE: 1007 -4399.09 -53.3136 -27.0275 -50.9111 -4517.53 61.0218 -9.87838 65.2935 -3955.83 ENERGY: 1007 3076.4190 4045.0098 5711.6824 12.1975 -107323.8798 3939.1970 0.0000 0.0000 0.0000 -90539.3741 0.0000 -90539.3741 -90539.3741 0.0000 -4283.2896 -4290.8173 369451.9076 -4283.2896 -4290.8173 LINE MINIMIZER BRACKET: DX 0.000746898 0.000746898 DU -42.2103 9.83409 DUDX -91402 -21663.2 48002.6 PRESSURE: 1008 -4349.07 -48.8691 -12.3073 -48.8691 -4502.9 57.6686 -12.3073 57.6686 -3920.19 GPRESSURE: 1008 -4394.12 -58.5349 -32.7289 -54.4967 -4527.4 63.9492 -13.1983 67.8671 -3953.63 ENERGY: 1008 3047.1912 4044.0957 5711.8388 12.2038 -107305.8658 3938.8129 0.0000 0.0000 0.0000 -90551.7235 0.0000 -90551.7235 -90551.7235 0.0000 -4257.3851 -4291.7142 369451.9076 -4257.3851 -4291.7142 LINE MINIMIZER BRACKET: DX 0.000232275 0.000514622 DU -2.51525 12.3493 DUDX -21663.2 8.7824 48002.6 LINE MINIMIZER REDUCING GRADIENT FROM 81869.6 TO 81.8696 PRESSURE: 1009 -4381.59 -46.3506 -17.1224 -46.3506 -4541.57 57.9382 -17.1224 57.9382 -3951.57 GPRESSURE: 1009 -4397.11 -54.8526 -35.0035 -52.5239 -4530.5 64.4235 -15.7506 66.6881 -3954.85 ENERGY: 1009 3052.0852 4038.5548 5711.4294 12.1869 -107328.2168 3938.0724 0.0000 0.0000 0.0000 -90575.8880 0.0000 -90575.8880 -90575.8880 0.0000 -4291.5779 -4294.1506 369451.9076 -4291.5779 -4294.1506 PRESSURE: 1010 -4416.61 -43.7573 -21.6216 -43.7573 -4582.86 58.4326 -21.6216 58.4326 -3986.2 GPRESSURE: 1010 -4400 -51.1401 -36.9879 -50.5316 -4533.38 64.846 -17.9707 65.4291 -3956.43 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1010 3064.4163 4035.6430 5711.0878 12.1808 -107350.4103 3937.9019 0.0000 0.0000 0.0000 -90589.1805 0.0000 -90589.1805 -90589.1805 0.0000 -4328.5600 -4296.6058 369451.9076 -4328.5600 -4296.6058 PRESSURE: 1011 -4495.12 -38.1393 -29.5818 -38.1393 -4674.1 59.8633 -29.5818 59.8633 -4065.88 GPRESSURE: 1011 -4406.46 -43.4202 -39.992 -46.2599 -4539.29 65.2933 -21.337 62.4589 -3961.4 ENERGY: 1011 3111.4283 4037.6861 5710.6079 12.2009 -107395.0921 3939.2664 0.0000 0.0000 0.0000 -90583.9025 0.0000 -90583.9025 -90583.9025 0.0000 -4411.7024 -4302.3858 369451.9076 -4411.7024 -4302.3858 LINE MINIMIZER BRACKET: DX 0.000359758 0.000719516 DU -13.2925 5.278 DUDX -52152.9 -22425.7 37059.3 PRESSURE: 1012 -4444.96 -41.7595 -24.7926 -41.7595 -4615.96 58.8924 -24.7926 58.8924 -4014.66 GPRESSURE: 1012 -4402.43 -48.3314 -38.281 -49.0186 -4535.67 65.062 -19.4194 64.374 -3958.1 ENERGY: 1012 3078.6272 4035.1827 5710.8752 12.1833 -107367.2752 3938.1493 0.0000 0.0000 0.0000 -90592.2575 0.0000 -90592.2575 -90592.2575 0.0000 -4358.5278 -4298.7296 369451.9076 -4358.5278 -4298.7296 LINE MINIMIZER BRACKET: DX 0.000271085 0.00044843 DU -3.07701 8.35501 DUDX -22425.7 -18.9036 37059.3 LINE MINIMIZER REDUCING GRADIENT FROM 52891.9 TO 52.8919 PRESSURE: 1013 -4438.34 -43.9718 -23.83 -43.9718 -4600.61 58.5548 -23.83 58.5548 -4008.9 GPRESSURE: 1013 -4405.82 -49.2316 -37.2652 -50.509 -4534.69 67.6696 -18.7839 67.3068 -3966.1 ENERGY: 1013 3072.0322 4028.1087 5710.3263 12.1478 -107370.5245 3936.8777 0.0000 0.0000 0.0000 -90611.0319 0.0000 -90611.0319 -90611.0319 0.0000 -4349.2815 -4302.2025 369451.9076 -4349.2815 -4302.2025 PRESSURE: 1014 -4433.54 -46.1027 -23.0551 -46.1027 -4586.93 58.3373 -23.0551 58.3373 -4004.98 GPRESSURE: 1014 -4409.37 -50.1106 -36.3196 -52.005 -4533.63 70.2884 -18.2156 70.2438 -3974.23 ENERGY: 1014 3068.6670 4022.6602 5709.8486 12.1200 -107373.7980 3935.9365 0.0000 0.0000 0.0000 -90624.5658 0.0000 -90624.5658 -90624.5658 0.0000 -4341.8147 -4305.7436 369451.9076 -4341.8147 -4305.7436 PRESSURE: 1015 -4429.09 -49.9228 -21.7115 -49.9228 -4564.59 58.2175 -21.7115 58.2175 -4002.74 GPRESSURE: 1015 -4416.6 -51.6288 -34.2924 -54.7891 -4531.3 75.4978 -16.9086 76.0737 -3990.95 ENERGY: 1015 3071.6015 4016.6529 5709.1091 12.0876 -107380.3433 3935.0446 0.0000 0.0000 0.0000 -90635.8476 0.0000 -90635.8476 -90635.8476 0.0000 -4332.1396 -4312.9497 369451.9076 -4332.1396 -4312.9497 PRESSURE: 1016 -4441.63 -56.1046 -20.5341 -56.1046 -4539.8 59.1628 -20.5341 59.1628 -4020.26 GPRESSURE: 1016 -4432.41 -53.9364 -30.3261 -59.81 -4525.55 85.7473 -14.3387 87.4784 -4025.88 ENERGY: 1016 3116.0145 4024.2749 5708.4944 12.1145 -107393.4975 3937.2245 0.0000 0.0000 0.0000 -90595.3746 0.0000 -90595.3746 -90595.3746 0.0000 -4333.8947 -4327.9456 369451.9076 -4333.8947 -4327.9456 LINE MINIMIZER BRACKET: DX 0.000811609 0.00162322 DU -11.2818 40.4729 DUDX -26943.9 -1019.22 50812.6 PRESSURE: 1017 -4429.04 -50.6244 -21.5216 -50.6244 -4560.89 58.2305 -21.5216 58.2305 -4003.13 GPRESSURE: 1017 -4418.08 -51.8968 -33.9078 -55.3202 -4530.77 76.5222 -16.668 77.2204 -3994.31 ENERGY: 1017 3073.7321 4016.2354 5708.9958 12.0848 -107381.6281 3935.0247 0.0000 0.0000 0.0000 -90635.5552 0.0000 -90635.5552 -90635.5552 0.0000 -4331.0208 -4314.3854 369451.9076 -4331.0208 -4314.3854 LINE MINIMIZER BRACKET: DX 0.000811609 0.000162322 DU -11.2818 0.292313 DUDX -26943.9 -1019.22 4164.04 PRESSURE: 1018 -4429.07 -50.0467 -21.6746 -50.0467 -4563.91 58.2152 -21.6746 58.2152 -4002.76 GPRESSURE: 1018 -4416.87 -51.6723 -34.2223 -54.8814 -4531.21 75.6786 -16.8632 76.277 -3991.53 ENERGY: 1018 3071.9485 4016.5581 5709.0877 12.0870 -107380.5701 3935.0371 0.0000 0.0000 0.0000 -90635.8516 0.0000 -90635.8516 -90635.8516 0.0000 -4331.9110 -4313.2035 369451.9076 -4331.9110 -4313.2035 LINE MINIMIZER BRACKET: DX 2.93333e-05 0.000132989 DU -0.00405205 0.296365 DUDX -1019.22 -82.5354 4164.04 PRESSURE: 1019 -4429.07 -50.1123 -21.6521 -50.1123 -4563.6 58.2161 -21.6521 58.2161 -4002.79 GPRESSURE: 1019 -4417 -51.7022 -34.1836 -54.9326 -4531.17 75.7633 -16.8369 76.3712 -3991.8 ENERGY: 1019 3072.1113 4016.5179 5709.0782 12.0868 -107380.6788 3935.0343 0.0000 0.0000 0.0000 -90635.8503 0.0000 -90635.8503 -90635.8503 0.0000 -4331.8166 -4313.3247 369451.9076 -4331.8166 -4313.3247 LINE MINIMIZER BRACKET: DX 2.93333e-05 1.32989e-05 DU -0.00405205 0.0012947 DUDX -1019.22 -82.5354 342.129 PRESSURE: 1020 -4429.07 -50.0618 -21.6655 -50.0618 -4563.83 58.2167 -21.6655 58.2167 -4002.76 GPRESSURE: 1020 -4416.9 -51.6794 -34.2096 -54.8934 -4531.19 75.6992 -16.853 76.3 -3991.59 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1020 3071.9856 4016.5487 5709.0855 12.0870 -107380.5911 3935.0364 0.0000 0.0000 0.0000 -90635.8479 0.0000 -90635.8479 -90635.8479 0.0000 -4331.8851 -4313.2271 369451.9076 -4331.8851 -4313.2271 LINE MINIMIZER BRACKET: DX 2.93333e-05 3.05084e-06 DU -0.00405205 0.0037093 DUDX -1019.22 -82.5354 14.9081 LINE MINIMIZER REDUCING GRADIENT FROM 64643 TO 64.643 PRESSURE: 1021 -4412.91 -52.6187 -25.7302 -52.6187 -4545.53 60.6313 -25.7302 60.6313 -3988.63 GPRESSURE: 1021 -4413.34 -56.9727 -35.7789 -60.649 -4538.62 72.0803 -18.4453 69.542 -3991.35 ENERGY: 1021 3058.4758 4011.0211 5708.2063 12.0530 -107389.4295 3934.5911 0.0000 0.0000 0.0000 -90665.0822 0.0000 -90665.0822 -90665.0822 0.0000 -4315.6897 -4314.4355 369451.9076 -4315.6897 -4314.4355 PRESSURE: 1022 -4405.63 -55.2069 -29.4392 -55.2069 -4534.63 62.6687 -29.4392 62.6687 -3982.18 GPRESSURE: 1022 -4411.24 -62.3182 -36.8689 -66.5558 -4546.1 67.9415 -19.5275 62.2325 -3991.66 ENERGY: 1022 3062.5402 4012.9470 5707.5096 12.0377 -107398.2227 3935.6218 0.0000 0.0000 0.0000 -90667.5664 0.0000 -90667.5664 -90667.5664 0.0000 -4307.4809 -4316.3330 369451.9076 -4307.4809 -4316.3330 PRESSURE: 1023 -4417.5 -60.7394 -36.1232 -60.7394 -4535.52 65.3158 -36.1232 65.3158 -3992.33 GPRESSURE: 1023 -4411.19 -73.4071 -37.9665 -79.0056 -4561.88 57.7278 -20.5169 45.5416 -3993.79 ENERGY: 1023 3123.6207 4038.8394 5706.6628 12.0630 -107415.7162 3942.0695 0.0000 0.0000 0.0000 -90592.4608 0.0000 -90592.4608 -90592.4608 0.0000 -4315.1154 -4322.2844 369451.9076 -4315.1154 -4322.2844 LINE MINIMIZER BRACKET: DX 0.000659214 0.00131843 DU -2.48418 75.1056 DUDX -24083.2 16411 97290.8 PRESSURE: 1024 -4407.5 -54.1553 -27.9701 -54.1553 -4538.05 61.887 -27.9701 61.887 -3983.85 GPRESSURE: 1024 -4411.9 -60.1436 -36.4767 -64.1425 -4542.93 69.6924 -19.1419 65.277 -3991.44 ENERGY: 1024 3058.7644 4011.2695 5707.7709 12.0416 -107394.5990 3935.0254 0.0000 0.0000 0.0000 -90669.7271 0.0000 -90669.7271 -90669.7271 0.0000 -4309.7985 -4315.4212 369451.9076 -4309.7985 -4315.4212 LINE MINIMIZER BRACKET: DX 0.00039116 0.000268055 DU -4.64488 2.1607 DUDX -24083.2 -48.4638 16411 LINE MINIMIZER REDUCING GRADIENT FROM 72473.8 TO 72.4738 PRESSURE: 1025 -4441.11 -58.4898 -41.6693 -58.4898 -4564.37 75.273 -41.6693 75.273 -4002.32 GPRESSURE: 1025 -4422.81 -62.7792 -39.7282 -66.8852 -4554.68 73.2186 -25.2627 67.72 -3984.67 ENERGY: 1025 3056.3472 4014.4932 5706.9998 12.1155 -107424.9076 3936.5342 0.0000 0.0000 0.0000 -90698.4177 0.0000 -90698.4177 -90698.4177 0.0000 -4335.9351 -4320.7187 369451.9076 -4335.9351 -4320.7187 PRESSURE: 1026 -4484.96 -62.9529 -55.1456 -62.9529 -4599.4 88.8143 -55.1456 88.8143 -4030.64 GPRESSURE: 1026 -4435.17 -65.7142 -42.3669 -69.9995 -4566.41 76.4212 -30.6977 69.8037 -3978.78 ENERGY: 1026 3074.9441 4025.7038 5706.4520 12.2257 -107455.2249 3939.7131 0.0000 0.0000 0.0000 -90696.1862 0.0000 -90696.1862 -90696.1862 0.0000 -4371.6636 -4326.7845 369451.9076 -4371.6636 -4326.7845 LINE MINIMIZER BRACKET: DX 0.000608905 0.000608905 DU -28.6905 2.23149 DUDX -72473.8 -21777.8 29081.1 PRESSURE: 1027 -4458.66 -60.3624 -47.4839 -60.3624 -4578.4 81.0434 -47.4839 81.0434 -4013.24 GPRESSURE: 1027 -4427.96 -63.9828 -40.9526 -68.1508 -4559.8 74.6243 -27.6897 68.6558 -3982.05 ENERGY: 1027 3061.7318 4018.3102 5706.7381 12.1583 -107437.9278 3937.6899 0.0000 0.0000 0.0000 -90701.2997 0.0000 -90701.2997 -90701.2997 0.0000 -4350.1005 -4323.2684 369451.9076 -4350.1005 -4323.2684 LINE MINIMIZER BRACKET: DX 0.000260599 0.000348306 DU -2.88199 5.11347 DUDX -21777.8 -32.8194 29081.1 LINE MINIMIZER REDUCING GRADIENT FROM 45435.1 TO 45.4351 PRESSURE: 1028 -4468.55 -61.2275 -44.9607 -61.2275 -4579.63 78.0274 -44.9607 78.0274 -4021.18 GPRESSURE: 1028 -4432.36 -64.8995 -36.3104 -69.5465 -4558.99 69.8832 -25.94 65.6247 -3984.06 ENERGY: 1028 3062.6370 4019.1463 5706.3335 12.1796 -107453.6766 3937.8352 0.0000 0.0000 0.0000 -90715.5450 0.0000 -90715.5450 -90715.5450 0.0000 -4356.4532 -4325.1372 369451.9076 -4356.4532 -4325.1372 PRESSURE: 1029 -4480.19 -62.0336 -42.4738 -62.0336 -4582.45 75.1282 -42.4738 75.1282 -4030.62 GPRESSURE: 1029 -4436.98 -65.8049 -31.6506 -70.9275 -4558.27 65.1941 -24.1642 62.6567 -3986.12 ENERGY: 1029 3066.3409 4021.3322 5705.9633 12.2098 -107469.5099 3938.2487 0.0000 0.0000 0.0000 -90725.4150 0.0000 -90725.4150 -90725.4150 0.0000 -4364.4204 -4327.1243 369451.9076 -4364.4204 -4327.1243 PRESSURE: 1030 -4508.24 -63.5068 -37.4058 -63.5068 -4592.6 69.4968 -37.4058 69.4968 -4053.84 GPRESSURE: 1030 -4446.48 -67.6003 -22.0535 -73.6547 -4556.84 55.7765 -20.3375 56.7162 -3990.17 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1030 3082.1580 4029.7507 5705.3250 12.2971 -107501.1350 3939.8783 0.0000 0.0000 0.0000 -90731.7260 0.0000 -90731.7260 -90731.7260 0.0000 -4384.8922 -4331.1637 369451.9076 -4384.8922 -4331.1637 PRESSURE: 1031 -4584.43 -66.0436 -27.5386 -66.0436 -4631.21 58.8384 -27.5386 58.8384 -4118.2 GPRESSURE: 1031 -4467.38 -71.2228 -2.38636 -79.0324 -4554.37 36.6968 -12.1604 44.7138 -3998.58 ENERGY: 1031 3147.5863 4062.7312 5704.4522 12.5772 -107564.7977 3946.3373 0.0000 0.0000 0.0000 -90691.1135 0.0000 -90691.1135 -90691.1135 0.0000 -4444.6129 -4340.1093 369451.9076 -4444.6129 -4340.1093 LINE MINIMIZER BRACKET: DX 0.000726619 0.00145324 DU -6.311 40.6125 DUDX -21002.4 3455.82 52513.8 PRESSURE: 1032 -4503.84 -63.303 -38.1142 -63.303 -4590.76 70.2749 -38.1142 70.2749 -4050.18 GPRESSURE: 1032 -4445.09 -67.3427 -23.4221 -73.2637 -4557.02 57.1128 -20.8861 57.5546 -3989.6 ENERGY: 1032 3079.2217 4028.2235 5705.4076 12.2825 -107496.6246 3939.5812 0.0000 0.0000 0.0000 -90731.9082 0.0000 -90731.9082 -90731.9082 0.0000 -4381.5957 -4330.5704 369451.9076 -4381.5957 -4330.5704 LINE MINIMIZER BRACKET: DX 0.000623209 0.000103411 DU -6.49323 0.18223 DUDX -21002.4 -27.2007 3455.82 LINE MINIMIZER REDUCING GRADIENT FROM 47238.6 TO 47.2386 PRESSURE: 1033 -4484.77 -62.6073 -37.3572 -62.6073 -4572.36 72.2447 -37.3572 72.2447 -4021.88 GPRESSURE: 1033 -4456.99 -63.4254 -28.4067 -70.3088 -4566.51 61.3637 -28.7631 63.6756 -3994.69 ENERGY: 1033 3066.4795 4031.7051 5704.7357 12.3289 -107508.5601 3940.9878 0.0000 0.0000 0.0000 -90752.3232 0.0000 -90752.3232 -90752.3232 0.0000 -4359.6744 -4339.3948 369451.9076 -4359.6744 -4339.3948 PRESSURE: 1034 -4471.95 -61.5447 -36.5734 -61.5447 -4559.89 74.2918 -36.5734 74.2918 -4000 GPRESSURE: 1034 -4469.48 -59.5104 -32.9973 -67.2614 -4576.22 65.4828 -36.2848 69.6542 -4000.51 ENERGY: 1034 3067.9368 4040.3694 5704.2120 12.3985 -107520.5754 3943.3813 0.0000 0.0000 0.0000 -90752.2774 0.0000 -90752.2774 -90752.2774 0.0000 -4343.9450 -4348.7379 369451.9076 -4343.9450 -4348.7379 LINE MINIMIZER BRACKET: DX 0.0006465 0.0006465 DU -20.415 0.0458261 DUDX -47238.6 -15721.5 15887.7 PRESSURE: 1035 -4477.55 -62.1607 -36.9794 -62.1607 -4565.36 73.2658 -36.9794 73.2658 -4010.09 GPRESSURE: 1035 -4463.07 -61.5116 -30.749 -68.8431 -4571.27 63.4428 -32.5568 66.68 -3997.4 ENERGY: 1035 3065.4244 4035.3719 5704.4565 12.3606 -107514.4676 3942.0558 0.0000 0.0000 0.0000 -90754.7985 0.0000 -90754.7985 -90754.7985 0.0000 -4351.0044 -4343.9141 369451.9076 -4351.0044 -4343.9141 LINE MINIMIZER BRACKET: DX 0.000321799 0.000324701 DU -2.47524 2.52107 DUDX -15721.5 0.146257 15887.7 LINE MINIMIZER REDUCING GRADIENT FROM 43887 TO 43.887 PRESSURE: 1036 -4450.33 -63.6778 -34.9857 -63.6778 -4545.81 75.5834 -34.9857 75.5834 -3990.13 GPRESSURE: 1036 -4454.37 -61.0027 -30.1908 -68.4671 -4564.98 66.5009 -33.3247 70.0501 -3996.3 ENERGY: 1036 3056.4603 4033.9746 5704.1291 12.3270 -107516.4972 3942.4927 0.0000 0.0000 0.0000 -90767.1136 0.0000 -90767.1136 -90767.1136 0.0000 -4328.7550 -4338.5475 369451.9076 -4328.7550 -4338.5475 PRESSURE: 1037 -4424.27 -65.1954 -33.014 -65.1954 -4527.37 77.9902 -33.014 77.9902 -3971.33 GPRESSURE: 1037 -4445.66 -60.4981 -29.6017 -68.0807 -4558.57 69.5962 -34.0681 73.4451 -3995.13 ENERGY: 1037 3049.8238 4033.6021 5703.8335 12.3031 -107518.4343 3943.1497 0.0000 0.0000 0.0000 -90775.7221 0.0000 -90775.7221 -90775.7221 0.0000 -4307.6563 -4333.1211 369451.9076 -4307.6563 -4333.1211 PRESSURE: 1038 -4376.04 -68.2846 -29.0466 -68.2846 -4494.35 82.7513 -29.0466 82.7513 -3937.6 GPRESSURE: 1038 -4428.64 -59.5821 -28.2275 -67.3396 -4545.89 75.5819 -35.3689 80.0008 -3992.99 ENERGY: 1038 3043.5257 4035.9385 5703.3373 12.2847 -107522.4338 3945.1238 0.0000 0.0000 0.0000 -90782.2238 0.0000 -90782.2238 -90782.2238 0.0000 -4269.3329 -4322.5035 369451.9076 -4269.3329 -4322.5035 PRESSURE: 1039 -4295.51 -74.5687 -20.6517 -74.5687 -4443.17 92.5711 -20.6517 92.5711 -3886.53 GPRESSURE: 1039 -4396.52 -57.9816 -24.3498 -65.8403 -4520.48 87.2529 -36.923 92.672 -3990.33 ENERGY: 1039 3058.8027 4052.9757 5702.7204 12.3643 -107531.1448 3951.7101 0.0000 0.0000 0.0000 -90752.5716 0.0000 -90752.5716 -90752.5716 0.0000 -4208.4034 -4302.4437 369451.9076 -4208.4034 -4302.4437 LINE MINIMIZER BRACKET: DX 0.000639526 0.00127905 DU -6.50171 29.6522 DUDX -21534.7 813.962 45531.8 PRESSURE: 1040 -4380.61 -67.9881 -29.4478 -67.9881 -4497.46 82.287 -29.4478 82.287 -3940.74 GPRESSURE: 1040 -4430.3 -59.685 -28.3786 -67.4286 -4547.18 75.0047 -35.2507 79.369 -3993.19 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1040 3043.7372 4035.5197 5703.3812 12.2848 -107522.0306 3944.8868 0.0000 0.0000 0.0000 -90782.2207 0.0000 -90782.2207 -90782.2207 0.0000 -4272.9373 -4323.5555 369451.9076 -4272.9373 -4323.5555 LINE MINIMIZER BRACKET: DX 6.39526e-05 0.00127905 DU -0.00303517 29.6522 DUDX -1420.96 813.962 45531.8 PRESSURE: 1041 -4378.21 -68.1364 -29.2344 -68.1364 -4495.83 82.5305 -29.2344 82.5305 -3939.08 GPRESSURE: 1041 -4429.43 -59.6224 -28.298 -67.3735 -4546.52 75.3087 -35.3121 79.7008 -3993.08 ENERGY: 1041 3043.6140 4035.7355 5703.3579 12.2847 -107522.2535 3945.0108 0.0000 0.0000 0.0000 -90782.2506 0.0000 -90782.2506 -90782.2506 0.0000 -4271.0403 -4323.0109 369451.9076 -4271.0403 -4323.0109 LINE MINIMIZER BRACKET: DX 3.3738e-05 3.02146e-05 DU -0.0298381 0.0268029 DUDX -1420.96 -241.995 813.962 PRESSURE: 1042 -4377.98 -68.1517 -29.2161 -68.1517 -4495.68 82.5532 -29.2161 82.5532 -3938.93 GPRESSURE: 1042 -4429.35 -59.6174 -28.2924 -67.3693 -4546.46 75.3372 -35.3199 79.7319 -3993.08 ENERGY: 1042 3043.6036 4035.7568 5703.3557 12.2847 -107522.2780 3945.0228 0.0000 0.0000 0.0000 -90782.2545 0.0000 -90782.2545 -90782.2545 0.0000 -4270.8622 -4322.9621 369451.9076 -4270.8622 -4322.9621 LINE MINIMIZER BRACKET: DX 3.23794e-06 2.69766e-05 DU -0.00387396 0.0306769 DUDX -241.995 -128.824 813.962 PRESSURE: 1043 -4377.79 -68.1651 -29.2049 -68.1651 -4495.55 82.573 -29.2049 82.573 -3938.79 GPRESSURE: 1043 -4429.29 -59.6137 -28.2915 -67.3667 -4546.4 75.3617 -35.3305 79.759 -3993.07 ENERGY: 1043 3043.5950 4035.7747 5703.3538 12.2847 -107522.2959 3945.0328 0.0000 0.0000 0.0000 -90782.2549 0.0000 -90782.2549 -90782.2549 0.0000 -4270.7113 -4322.9187 369451.9076 -4270.7113 -4322.9187 LINE MINIMIZER BRACKET: DX 2.69766e-06 2.4279e-05 DU -0.000416209 0.0310931 DUDX -128.824 -34.5296 813.962 LINE MINIMIZER REDUCING GRADIENT FROM 48730.8 TO 48.7308 PRESSURE: 1044 -4401.93 -69.1397 -28.7324 -69.1397 -4521.45 68.9028 -28.7324 68.9028 -3946.52 GPRESSURE: 1044 -4442.45 -63.9858 -30.6525 -70.9694 -4556.28 66.897 -38.577 70.753 -3992.09 ENERGY: 1044 3046.3617 4036.0206 5702.7519 12.2315 -107547.2258 3947.7608 0.0000 0.0000 0.0000 -90802.0994 0.0000 -90802.0994 -90802.0994 0.0000 -4289.9663 -4330.2709 369451.9076 -4289.9663 -4330.2709 PRESSURE: 1045 -4431.74 -70.1538 -28.3539 -70.1538 -4552.75 55.101 -28.3539 55.101 -3959.97 GPRESSURE: 1045 -4456.38 -68.4621 -33.0107 -74.63 -4566.47 58.0604 -41.8093 61.3262 -3991.53 ENERGY: 1045 3060.2030 4040.8667 5702.2814 12.2075 -107572.3717 3951.4381 0.0000 0.0000 0.0000 -90805.3749 0.0000 -90805.3749 -90805.3749 0.0000 -4314.8216 -4338.1275 369451.9076 -4314.8216 -4338.1275 PRESSURE: 1046 -4508.16 -71.8889 -27.3421 -71.8889 -4631.66 27.5839 -27.3421 27.5839 -4003.97 GPRESSURE: 1046 -4486.44 -77.3503 -37.2044 -81.7438 -4587.87 39.6513 -47.7887 41.7019 -3991.55 ENERGY: 1046 3121.0180 4064.3249 5701.7387 12.2467 -107623.2638 3961.6604 0.0000 0.0000 0.0000 -90762.2750 0.0000 -90762.2750 -90762.2750 0.0000 -4381.2630 -4355.2868 369451.9076 -4381.2630 -4355.2868 LINE MINIMIZER BRACKET: DX 0.00057843 0.00115686 DU -3.27554 43.0999 DUDX -20014.8 8648.58 65863.6 PRESSURE: 1047 -4422.09 -69.8546 -28.4451 -69.8546 -4542.72 59.2949 -28.4451 59.2949 -3955.26 GPRESSURE: 1047 -4452.05 -67.1102 -32.2825 -73.5296 -4563.35 60.7822 -40.8195 64.2271 -3991.62 ENERGY: 1047 3054.8548 4038.9178 5702.4097 12.2117 -107564.7219 3950.2266 0.0000 0.0000 0.0000 -90806.1013 0.0000 -90806.1013 -90806.1013 0.0000 -4306.6909 -4335.6707 369451.9076 -4306.6909 -4335.6707 LINE MINIMIZER BRACKET: DX 0.000403653 0.000174777 DU -4.00192 0.726383 DUDX -20014.8 -7.20411 8648.58 LINE MINIMIZER REDUCING GRADIENT FROM 38843.8 TO 38.8438 PRESSURE: 1048 -4447 -66.5493 -27.7604 -66.5493 -4569.73 60.2674 -27.7604 60.2674 -3988.21 GPRESSURE: 1048 -4446.14 -65.3601 -33.728 -71.247 -4563.71 67.0655 -41.1128 71.737 -4000.91 ENERGY: 1048 3064.6784 4036.8367 5701.8352 12.1400 -107592.3517 3952.7293 0.0000 0.0000 0.0000 -90824.1323 0.0000 -90824.1323 -90824.1323 0.0000 -4334.9788 -4336.9170 369451.9076 -4334.9788 -4336.9170 PRESSURE: 1049 -4476.05 -63.3274 -27.2962 -63.3274 -4600.63 61.1209 -27.2962 61.1209 -4025.39 GPRESSURE: 1049 -4440.33 -63.7018 -35.174 -69.0766 -4563.7 73.0311 -41.39 78.942 -4010.31 ENERGY: 1049 3083.1645 4037.8480 5701.3436 12.0762 -107619.9805 3955.9689 0.0000 0.0000 0.0000 -90829.5793 0.0000 -90829.5793 -90829.5793 0.0000 -4367.3551 -4338.1123 369451.9076 -4367.3551 -4338.1123 PRESSURE: 1050 -4546.7 -57.307 -27.0534 -57.307 -4675.08 62.7138 -27.0534 62.7138 -4113 GPRESSURE: 1050 -4429.18 -60.8446 -38.0851 -65.2537 -4563.63 84.2546 -41.8994 92.6736 -4029.9 TIMING: 1050 CPU: 12.4071, 0.0112027/step Wall: 12.407, 0.0112027/step, 0.00918001 hours remaining, 3732.484375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1050 3146.1912 4049.1537 5700.6121 11.9722 -107675.7653 3964.6654 0.0000 0.0000 0.0000 -90803.1708 0.0000 -90803.1708 -90803.1708 0.0000 -4444.9284 -4340.9059 369451.9076 -4444.9284 -4340.9059 LINE MINIMIZER BRACKET: DX 0.000622484 0.00124497 DU -5.447 26.4085 DUDX -18880.2 1113.26 41207.4 PRESSURE: 1051 -4473.01 -63.66 -27.3352 -63.66 -4597.34 61.0604 -27.3352 61.0604 -4021.51 GPRESSURE: 1051 -4440.95 -63.8778 -35.0307 -69.3015 -4563.7 72.4676 -41.3661 78.2549 -4009.39 ENERGY: 1051 3080.9256 4037.6077 5701.3890 12.0822 -107617.2338 3955.6118 0.0000 0.0000 0.0000 -90829.6175 0.0000 -90829.6175 -90829.6175 0.0000 -4363.9503 -4338.0131 369451.9076 -4363.9503 -4338.0131 LINE MINIMIZER BRACKET: DX 0.000560236 6.22484e-05 DU -5.48524 0.0382343 DUDX -18880.2 -887.506 1113.26 PRESSURE: 1052 -4473.89 -63.5625 -27.3258 -63.5625 -4598.3 61.084 -27.3258 61.084 -4022.63 GPRESSURE: 1052 -4440.75 -63.8266 -35.0756 -69.236 -4563.7 72.6403 -41.3754 78.463 -4009.64 ENERGY: 1052 3081.5782 4037.6755 5701.3755 12.0804 -107618.0331 3955.7165 0.0000 0.0000 0.0000 -90829.6070 0.0000 -90829.6070 -90829.6070 0.0000 -4364.9392 -4338.0298 369451.9076 -4364.9392 -4338.0298 LINE MINIMIZER BRACKET: DX 0.000560236 1.83941e-05 DU -5.48524 0.0105042 DUDX -18880.2 -887.506 -296.396 PRESSURE: 1053 -4473.01 -63.66 -27.3352 -63.66 -4597.34 61.0604 -27.3352 61.0604 -4021.51 GPRESSURE: 1053 -4440.95 -63.8778 -35.0307 -69.3015 -4563.7 72.4676 -41.3661 78.2549 -4009.39 ENERGY: 1053 3080.9256 4037.6077 5701.3890 12.0822 -107617.2339 3955.6118 0.0000 0.0000 0.0000 -90829.6176 0.0000 -90829.6176 -90829.6176 0.0000 -4363.9503 -4338.0131 369451.9076 -4363.9503 -4338.0131 LINE MINIMIZER REDUCING GRADIENT FROM 41542.7 TO 41.5427 PRESSURE: 1054 -4480.09 -61.2459 -23.9946 -61.2459 -4601.48 69.6739 -23.9946 69.6739 -4022.25 GPRESSURE: 1054 -4455.34 -63.8778 -28.2046 -67.2813 -4577.32 72.5898 -35.5223 80.3125 -4010.72 ENERGY: 1054 3074.4437 4030.1565 5700.7941 12.0467 -107624.4683 3959.1699 0.0000 0.0000 0.0000 -90847.8574 0.0000 -90847.8574 -90847.8574 0.0000 -4367.9381 -4347.7944 369451.9076 -4367.9381 -4347.7944 PRESSURE: 1055 -4491.15 -59.0281 -20.5666 -59.0281 -4609.78 78.1607 -20.5666 78.1607 -4027.21 GPRESSURE: 1055 -4469.91 -63.9958 -21.1941 -65.3968 -4591.2 72.6039 -29.4892 82.2577 -4012.39 ENERGY: 1055 3074.6896 4026.2039 5700.2963 12.0274 -107631.9135 3963.4388 0.0000 0.0000 0.0000 -90855.2574 0.0000 -90855.2574 -90855.2574 0.0000 -4376.0488 -4357.8316 369451.9076 -4376.0488 -4357.8316 PRESSURE: 1056 -4525.11 -55.1007 -13.8413 -55.1007 -4638.57 94.7391 -13.8413 94.7391 -4049.83 GPRESSURE: 1056 -4499.46 -64.4804 -7.00707 -61.98 -4619.49 72.2725 -17.2424 85.8443 -4016.61 ENERGY: 1056 3095.4142 4028.7364 5699.5951 12.0363 -107647.3171 3974.1236 0.0000 0.0000 0.0000 -90837.4115 0.0000 -90837.4115 -90837.4115 0.0000 -4404.5059 -4378.5198 369451.9076 -4404.5059 -4378.5198 LINE MINIMIZER BRACKET: DX 0.000572643 0.00114529 DU -7.40004 17.846 DUDX -22459.9 -3379.26 34804.6 PRESSURE: 1057 -4493.87 -58.6038 -19.8654 -58.6038 -4611.89 79.8316 -19.8654 79.8316 -4028.73 GPRESSURE: 1057 -4472.87 -64.0268 -19.7617 -65.0326 -4593.96 72.5769 -28.255 82.6268 -4012.77 ENERGY: 1057 3075.5470 4025.8320 5700.2085 12.0254 -107633.4259 3964.3782 0.0000 0.0000 0.0000 -90855.4348 0.0000 -90855.4348 -90855.4348 0.0000 -4378.1635 -4359.8661 369451.9076 -4378.1635 -4359.8661 LINE MINIMIZER BRACKET: DX 0.000114529 0.00103076 DU -0.177336 18.0233 DUDX -3379.26 437.292 34804.6 PRESSURE: 1058 -4493.57 -58.644 -19.9503 -58.644 -4611.65 79.6488 -19.9503 79.6488 -4028.57 GPRESSURE: 1058 -4472.54 -64.0175 -19.9272 -65.0658 -4593.66 72.5813 -28.399 82.5867 -4012.74 ENERGY: 1058 3075.4394 4025.8661 5700.2180 12.0256 -107633.2653 3964.2734 0.0000 0.0000 0.0000 -90855.4428 0.0000 -90855.4428 -90855.4428 0.0000 -4377.9293 -4359.6480 369451.9076 -4377.9293 -4359.6480 LINE MINIMIZER BRACKET: DX 0.000101918 1.26108e-05 DU -0.185415 0.00807855 DUDX -3379.26 17.0298 437.292 LINE MINIMIZER REDUCING GRADIENT FROM 43979.1 TO 43.9791 PRESSURE: 1059 -4457.53 -55.2043 -23.3801 -55.2043 -4589.38 75.0353 -23.3801 75.0353 -4010.21 GPRESSURE: 1059 -4455.6 -58.3222 -19.2149 -57.0472 -4583.89 67.9279 -28.8998 77.7486 -4004.14 ENERGY: 1059 3064.2088 4017.1980 5699.6260 12.0122 -107633.1991 3967.6216 0.0000 0.0000 0.0000 -90872.5325 0.0000 -90872.5325 -90872.5325 0.0000 -4352.3744 -4347.8766 369451.9076 -4352.3744 -4347.8766 PRESSURE: 1060 -4425.78 -52.0254 -26.7344 -52.0254 -4571.47 70.3414 -26.7344 70.3414 -3996.82 GPRESSURE: 1060 -4439.14 -52.821 -18.3291 -49.2564 -4574.45 63.0704 -29.2301 72.782 -3996.23 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1060 3061.3021 4012.3254 5699.1406 12.0211 -107633.3644 3971.6900 0.0000 0.0000 0.0000 -90876.8852 0.0000 -90876.8852 -90876.8852 0.0000 -4331.3563 -4336.6046 369451.9076 -4331.3563 -4336.6046 PRESSURE: 1061 -4374.49 -46.0764 -33.1371 -46.0764 -4548 60.7692 -33.1371 60.7692 -3984 GPRESSURE: 1061 -4406.96 -42.0832 -15.9398 -33.9961 -4555.84 52.8324 -29.2932 62.5007 -3981.51 ENERGY: 1061 3080.6377 4013.9746 5698.4903 12.1084 -107633.6573 3982.0057 0.0000 0.0000 0.0000 -90846.4406 0.0000 -90846.4406 -90846.4406 0.0000 -4302.1622 -4314.7706 369451.9076 -4302.1622 -4314.7706 LINE MINIMIZER BRACKET: DX 0.000533186 0.00106637 DU -4.35276 30.4446 DUDX -19940.2 4190.18 52757.9 PRESSURE: 1062 -4430.82 -52.5319 -26.1757 -52.5319 -4574.19 71.1561 -26.1757 71.1561 -3998.75 GPRESSURE: 1062 -4441.85 -53.7248 -18.4981 -50.5476 -4576.02 63.9213 -29.1908 73.6479 -3997.53 ENERGY: 1062 3061.2071 4012.8844 5699.2154 12.0180 -107633.3049 3970.9492 0.0000 0.0000 0.0000 -90877.0308 0.0000 -90877.0308 -90877.0308 0.0000 -4334.5855 -4338.4647 369451.9076 -4334.5855 -4338.4647 LINE MINIMIZER BRACKET: DX 0.000442763 9.0423e-05 DU -4.49834 0.14558 DUDX -19940.2 91.1366 4190.18 PRESSURE: 1063 -4433.34 -52.777 -25.9147 -52.777 -4575.56 71.556 -25.9147 71.556 -3999.77 GPRESSURE: 1063 -4443.2 -54.1648 -18.5901 -51.175 -4576.78 64.3374 -29.1855 74.0706 -3998.19 ENERGY: 1063 3061.2483 4013.1979 5699.2532 12.0167 -107633.2871 3970.5940 0.0000 0.0000 0.0000 -90876.9770 0.0000 -90876.9770 -90876.9770 0.0000 -4336.2236 -4339.3911 369451.9076 -4336.2236 -4339.3911 LINE MINIMIZER BRACKET: DX 4.42763e-05 9.0423e-05 DU -0.0537957 0.14558 DUDX -1914.93 91.1366 4190.18 PRESSURE: 1064 -4431.06 -52.56 -26.1511 -52.56 -4574.33 71.1973 -26.1511 71.1973 -3998.85 GPRESSURE: 1064 -4441.98 -53.7721 -18.5084 -50.6142 -4576.09 63.9636 -29.1918 73.6916 -3997.59 ENERGY: 1064 3061.2086 4012.9145 5699.2192 12.0178 -107633.3002 3970.9134 0.0000 0.0000 0.0000 -90877.0266 0.0000 -90877.0266 -90877.0266 0.0000 -4334.7450 -4338.5544 369451.9076 -4334.7450 -4338.5544 LINE MINIMIZER BRACKET: DX 4.42763e-06 9.0423e-05 DU -0.00421087 0.14558 DUDX -109.516 91.1366 4190.18 PRESSURE: 1065 -4430.84 -52.5344 -26.1733 -52.5344 -4574.2 71.1601 -26.1733 71.1601 -3998.76 GPRESSURE: 1065 -4441.87 -53.7292 -18.4992 -50.5539 -4576.02 63.9255 -29.1908 73.6522 -3997.53 ENERGY: 1065 3061.2072 4012.8874 5699.2158 12.0180 -107633.3050 3970.9456 0.0000 0.0000 0.0000 -90877.0310 0.0000 -90877.0310 -90877.0310 0.0000 -4334.6020 -4338.4743 369451.9076 -4334.6020 -4338.4743 LINE MINIMIZER BRACKET: DX 3.98487e-06 4.42763e-07 DU -0.00443091 0.000220041 DUDX -109.516 71.073 91.1366 PRESSURE: 1066 -4430.86 -52.5372 -26.1715 -52.5372 -4574.22 71.1638 -26.1715 71.1638 -3998.77 GPRESSURE: 1066 -4441.88 -53.7337 -18.5005 -50.5602 -4576.03 63.9293 -29.1914 73.6561 -3997.54 ENERGY: 1066 3061.2074 4012.8901 5699.2161 12.0180 -107633.3044 3970.9424 0.0000 0.0000 0.0000 -90877.0305 0.0000 -90877.0305 -90877.0305 0.0000 -4334.6162 -4338.4823 369451.9076 -4334.6162 -4338.4823 LINE MINIMIZER BRACKET: DX 3.98487e-07 4.42763e-07 DU -0.000489236 0.000220041 DUDX 53.0121 71.073 91.1366 PRESSURE: 1067 -4430.84 -52.5344 -26.1733 -52.5344 -4574.2 71.1601 -26.1733 71.1601 -3998.76 GPRESSURE: 1067 -4441.87 -53.7292 -18.4992 -50.5539 -4576.02 63.9255 -29.1908 73.6522 -3997.53 ENERGY: 1067 3061.2072 4012.8874 5699.2158 12.0180 -107633.3050 3970.9456 0.0000 0.0000 0.0000 -90877.0310 0.0000 -90877.0310 -90877.0310 0.0000 -4334.6020 -4338.4743 369451.9076 -4334.6020 -4338.4743 LINE MINIMIZER REDUCING GRADIENT FROM 37153.8 TO 37.1538 PRESSURE: 1068 -4450.83 -58.503 -25.4442 -58.503 -4588.81 69.004 -25.4442 69.004 -4009.87 GPRESSURE: 1068 -4454.82 -60.0972 -18.0161 -57.4217 -4583.86 63.1061 -28.443 74.378 -4002.06 ENERGY: 1068 3062.4648 4009.8196 5698.6615 12.0281 -107650.4551 3974.4659 0.0000 0.0000 0.0000 -90893.0152 0.0000 -90893.0152 -90893.0152 0.0000 -4349.8369 -4346.9120 369451.9076 -4349.8369 -4346.9120 PRESSURE: 1069 -4474.21 -64.386 -24.806 -64.386 -4606.55 66.8291 -24.806 66.8291 -4024.7 GPRESSURE: 1069 -4467.83 -66.4302 -17.4687 -64.2297 -4591.48 62.183 -27.643 74.9813 -4006.9 ENERGY: 1069 3070.5021 4009.2031 5698.1774 12.0442 -107667.5287 3978.5524 0.0000 0.0000 0.0000 -90899.0494 0.0000 -90899.0494 -90899.0494 0.0000 -4368.4862 -4355.4030 369451.9076 -4368.4862 -4355.4030 PRESSURE: 1070 -4531.65 -76.1615 -23.7589 -76.1615 -4652.51 62.2208 -23.7589 62.2208 -4066.29 GPRESSURE: 1070 -4494.56 -79.2875 -16.1146 -77.9211 -4607.21 59.8231 -25.8549 75.5889 -4018.3 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1070 3106.9562 4015.2854 5697.4199 12.0945 -107702.2152 3988.4442 0.0000 0.0000 0.0000 -90882.0149 0.0000 -90882.0149 -90882.0149 0.0000 -4416.8165 -4373.3546 369451.9076 -4416.8165 -4373.3546 LINE MINIMIZER BRACKET: DX 0.000560824 0.00112165 DU -6.03416 17.0344 DUDX -19714.1 -2269.71 32661.5 PRESSURE: 1071 -4479.29 -65.5674 -24.6888 -65.5674 -4610.56 66.3602 -24.6888 66.3602 -4028.2 GPRESSURE: 1071 -4470.44 -67.7096 -17.3499 -65.5956 -4593.07 61.9551 -27.4772 75.0554 -4008 ENERGY: 1071 3072.9239 4009.3732 5698.0890 12.0482 -107670.9907 3979.4381 0.0000 0.0000 0.0000 -90899.1184 0.0000 -90899.1184 -90899.1184 0.0000 -4372.6846 -4357.1678 369451.9076 -4372.6846 -4357.1678 LINE MINIMIZER BRACKET: DX 0.000112165 0.00100948 DU -0.0689709 17.1034 DUDX -2269.71 1220.38 32661.5 PRESSURE: 1072 -4477.6 -65.1701 -24.7272 -65.1701 -4609.22 66.5158 -24.7272 66.5158 -4027.01 GPRESSURE: 1072 -4469.59 -67.2799 -17.3904 -65.1363 -4592.55 62.031 -27.5321 75.0302 -4007.62 ENERGY: 1072 3072.0886 4009.3058 5698.1181 12.0468 -107669.8430 3979.1411 0.0000 0.0000 0.0000 -90899.1426 0.0000 -90899.1426 -90899.1426 0.0000 -4371.2766 -4356.5837 369451.9076 -4371.2766 -4356.5837 LINE MINIMIZER BRACKET: DX 7.48726e-05 3.72922e-05 DU -0.0931887 0.0242178 DUDX -2269.71 60.0824 1220.38 PRESSURE: 1073 -4477.26 -65.0918 -24.737 -65.0918 -4608.95 66.5472 -24.737 66.5472 -4026.78 GPRESSURE: 1073 -4469.41 -67.195 -17.4006 -65.0456 -4592.44 62.0461 -27.5453 75.0254 -4007.55 ENERGY: 1073 3071.9245 4009.2936 5698.1240 12.0466 -107669.6131 3979.0818 0.0000 0.0000 0.0000 -90899.1427 0.0000 -90899.1427 -90899.1427 0.0000 -4370.9964 -4356.4676 369451.9076 -4370.9964 -4356.4676 LINE MINIMIZER BRACKET: DX 6.73853e-05 7.48726e-06 DU -0.0933097 0.00012101 DUDX -2269.71 -172.836 60.0824 LINE MINIMIZER REDUCING GRADIENT FROM 42084.2 TO 42.0842 PRESSURE: 1074 -4491.73 -54.0908 -31.8924 -54.0908 -4621.15 71.5428 -31.8924 71.5428 -4045.28 GPRESSURE: 1074 -4465.22 -56.9565 -22.16 -57.3663 -4587.48 64.8954 -31.9071 77.2702 -4008.26 ENERGY: 1074 3077.0297 4009.2111 5697.5388 12.0722 -107695.3020 3983.5988 0.0000 0.0000 0.0000 -90915.8514 0.0000 -90915.8514 -90915.8514 0.0000 -4386.0549 -4353.6499 369451.9076 -4386.0549 -4353.6499 PRESSURE: 1075 -4509.86 -43.165 -38.9072 -43.165 -4637.03 76.6372 -38.9072 76.6372 -4067.49 GPRESSURE: 1075 -4461.26 -46.8602 -26.6431 -49.8033 -4582.68 67.6853 -35.9785 79.416 -4009.17 ENERGY: 1075 3087.9940 4012.0028 5697.0352 12.1117 -107721.0159 3988.6824 0.0000 0.0000 0.0000 -90923.1898 0.0000 -90923.1898 -90923.1898 0.0000 -4404.7929 -4351.0381 369451.9076 -4404.7929 -4351.0381 PRESSURE: 1076 -4557.06 -20.9718 -53.1253 -20.9718 -4679.8 87.0334 -53.1253 87.0334 -4123.81 GPRESSURE: 1076 -4454.07 -26.4897 -35.3305 -34.4791 -4573.56 72.9515 -43.8675 83.2984 -4012.37 ENERGY: 1076 3127.5401 4026.2176 5696.2741 12.2318 -107772.7715 4000.5784 0.0000 0.0000 0.0000 -90909.9296 0.0000 -90909.9296 -90909.9296 0.0000 -4453.5547 -4346.6652 369451.9076 -4453.5547 -4346.6652 LINE MINIMIZER BRACKET: DX 0.000506213 0.00101243 DU -7.33841 13.2602 DUDX -23762.8 -5408.67 31432.4 PRESSURE: 1077 -4515.84 -39.9488 -40.9391 -39.9488 -4642.33 78.1364 -40.9391 78.1364 -4074.7 GPRESSURE: 1077 -4460.14 -43.8961 -27.9007 -47.5785 -4581.28 68.4763 -37.1238 80.0128 -4009.5 ENERGY: 1077 3092.3060 4013.3620 5696.9035 12.1258 -107728.5282 3990.2762 0.0000 0.0000 0.0000 -90923.5548 0.0000 -90923.5548 -90923.5548 0.0000 -4410.9555 -4350.3047 369451.9076 -4410.9555 -4350.3047 LINE MINIMIZER BRACKET: DX 0.000147948 0.000864478 DU -0.365016 13.6252 DUDX -5408.67 -36.6785 31432.4 LINE MINIMIZER REDUCING GRADIENT FROM 37691.1 TO 37.6911 PRESSURE: 1078 -4508.02 -42.7731 -36.0111 -42.7731 -4629.09 73.4627 -36.0111 73.4627 -4064.51 GPRESSURE: 1078 -4467.05 -45.8887 -23.7885 -50.4673 -4580.59 65.6815 -34.4489 73.7828 -4011.14 ENERGY: 1078 3083.6252 4014.9093 5696.4040 12.1649 -107741.1345 3995.0060 0.0000 0.0000 0.0000 -90939.0251 0.0000 -90939.0251 -90939.0251 0.0000 -4400.5388 -4352.9234 369451.9076 -4400.5388 -4352.9234 PRESSURE: 1079 -4503.48 -45.6308 -31.3054 -45.6308 -4619.43 68.881 -31.3054 68.881 -4057.65 GPRESSURE: 1079 -4474.18 -47.8647 -19.8091 -53.3346 -4580.24 62.8256 -31.9442 67.491 -4012.93 ENERGY: 1079 3080.2790 4018.8714 5695.9770 12.2232 -107753.8754 4000.2114 0.0000 0.0000 0.0000 -90946.3135 0.0000 -90946.3135 -90946.3135 0.0000 -4393.5220 -4355.7798 369451.9076 -4393.5220 -4355.7798 PRESSURE: 1080 -4503.87 -51.7399 -21.6816 -51.7399 -4610.58 60.1552 -21.6816 60.1552 -4054.21 GPRESSURE: 1080 -4488.75 -52.0355 -11.3743 -59.2687 -4580.19 57.1108 -26.5358 54.8549 -4017.17 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1080 3089.7479 4034.0087 5695.3362 12.3978 -107779.6492 4012.0779 0.0000 0.0000 0.0000 -90936.0807 0.0000 -90936.0807 -90936.0807 0.0000 -4389.5545 -4362.0381 369451.9076 -4389.5545 -4362.0381 LINE MINIMIZER BRACKET: DX 0.000520375 0.00104075 DU -7.28835 10.2328 DUDX -21932.2 -6103.98 25774.8 PRESSURE: 1081 -4502.56 -46.7375 -29.4955 -46.7375 -4616.63 67.1051 -29.4955 67.1051 -4055.95 GPRESSURE: 1081 -4476.92 -48.6141 -18.2529 -54.4284 -4580.13 61.6727 -30.9582 65.0207 -4013.68 ENERGY: 1081 3080.4184 4021.0271 5695.8324 12.2506 -107758.7705 4002.3326 0.0000 0.0000 0.0000 -90946.9094 0.0000 -90946.9094 -90946.9094 0.0000 -4391.7124 -4356.9117 369451.9076 -4391.7124 -4356.9117 LINE MINIMIZER BRACKET: DX 0.000199318 0.000841431 DU -0.595907 10.8287 DUDX -6103.98 -22.685 25774.8 LINE MINIMIZER REDUCING GRADIENT FROM 34779.7 TO 34.7797 PRESSURE: 1082 -4447.06 -43.6245 -34.1537 -43.6245 -4573.34 69.6772 -34.1537 69.6772 -4025.97 GPRESSURE: 1082 -4448.93 -46.6988 -26.9216 -51.9526 -4565.46 67.3844 -39.2196 68.6167 -4011.59 ENERGY: 1082 3070.3717 4021.0164 5695.3188 12.2593 -107765.3374 4006.2892 0.0000 0.0000 0.0000 -90960.0820 0.0000 -90960.0820 -90960.0820 0.0000 -4348.7926 -4341.9937 369451.9076 -4348.7926 -4341.9937 PRESSURE: 1083 -4394.69 -40.8304 -38.8974 -40.8304 -4533.09 72.1059 -38.8974 72.1059 -3999.19 GPRESSURE: 1083 -4421.51 -45.0264 -35.5585 -49.7042 -4551.09 72.9092 -47.4654 72.0326 -4009.88 ENERGY: 1083 3067.4055 4023.4073 5694.8687 12.2787 -107771.8937 4010.6657 0.0000 0.0000 0.0000 -90963.2678 0.0000 -90963.2678 -90963.2678 0.0000 -4308.9886 -4327.4916 369451.9076 -4308.9886 -4327.4916 PRESSURE: 1084 -4300.04 -36.1994 -48.8065 -36.1994 -4462.25 76.5323 -48.8065 76.5323 -3955.69 GPRESSURE: 1084 -4369.1 -42.4084 -52.9038 -45.8939 -4523.78 83.4119 -64.0694 78.3354 -4008.09 ENERGY: 1084 3082.7443 4035.3276 5694.1608 12.3493 -107785.5660 4020.7036 0.0000 0.0000 0.0000 -90940.2805 0.0000 -90940.2805 -90940.2805 0.0000 -4239.3287 -4300.3223 369451.9076 -4239.3287 -4300.3223 LINE MINIMIZER BRACKET: DX 0.000520456 0.00104091 DU -3.18582 22.9874 DUDX -15779.2 3213.93 41192.5 PRESSURE: 1085 -4403.52 -41.2722 -38.0466 -41.2722 -4539.79 71.7033 -38.0466 71.7033 -4003.61 GPRESSURE: 1085 -4426.23 -45.2819 -34.0449 -50.0592 -4553.53 71.9739 -46.0192 71.4636 -4010.19 ENERGY: 1085 3067.4113 4022.8253 5694.9416 12.2746 -107770.7862 4009.8822 0.0000 0.0000 0.0000 -90963.4513 0.0000 -90963.4513 -90963.4513 0.0000 -4315.6400 -4329.9808 369451.9076 -4315.6400 -4329.9808 LINE MINIMIZER BRACKET: DX 0.000430864 8.95918e-05 DU -3.36924 0.183416 DUDX -15779.2 -55.2357 3213.93 PRESSURE: 1086 -4402.63 -41.2353 -38.1329 -41.2353 -4539.11 71.7428 -38.1329 71.7428 -4003.16 GPRESSURE: 1086 -4425.75 -45.2637 -34.1977 -50.0318 -4553.27 72.0676 -46.1652 71.5195 -4010.15 ENERGY: 1086 3067.4013 4022.8803 5694.9342 12.2750 -107770.8912 4009.9599 0.0000 0.0000 0.0000 -90963.4404 0.0000 -90963.4404 -90963.4404 0.0000 -4314.9647 -4329.7250 369451.9076 -4314.9647 -4329.7250 LINE MINIMIZER BRACKET: DX 0.000430864 8.95918e-06 DU -3.36924 0.0108352 DUDX -15779.2 -55.2357 271.702 PRESSURE: 1087 -4403.43 -41.2693 -38.0575 -41.2693 -4539.72 71.7094 -38.0575 71.7094 -4003.56 GPRESSURE: 1087 -4426.18 -45.281 -34.0623 -50.0574 -4553.5 71.9855 -46.0361 71.4712 -4010.18 ENERGY: 1087 3067.4102 4022.8308 5694.9409 12.2746 -107770.7939 4009.8899 0.0000 0.0000 0.0000 -90963.4476 0.0000 -90963.4476 -90963.4476 0.0000 -4315.5696 -4329.9523 369451.9076 -4315.5696 -4329.9523 LINE MINIMIZER BRACKET: DX 0.000430864 8.95918e-07 DU -3.36924 0.00371349 DUDX -15779.2 -55.2357 -22.5423 PRESSURE: 1088 -4403.52 -41.2722 -38.0466 -41.2722 -4539.79 71.7033 -38.0466 71.7033 -4003.61 GPRESSURE: 1088 -4426.23 -45.2819 -34.0449 -50.0592 -4553.53 71.9739 -46.0192 71.4636 -4010.19 ENERGY: 1088 3067.4113 4022.8253 5694.9416 12.2746 -107770.7862 4009.8822 0.0000 0.0000 0.0000 -90963.4513 0.0000 -90963.4513 -90963.4513 0.0000 -4315.6400 -4329.9808 369451.9076 -4315.6400 -4329.9808 LINE MINIMIZER REDUCING GRADIENT FROM 39051.4 TO 39.0514 PRESSURE: 1089 -4403.35 -43.6479 -36.5541 -43.6479 -4536.42 69.0623 -36.5541 69.0623 -3987.88 GPRESSURE: 1089 -4435.1 -46.9339 -34.2702 -51.4621 -4562.52 73.0874 -42.3476 70.3234 -4009.55 ENERGY: 1089 3063.5845 4025.0969 5694.3717 12.2820 -107788.2542 4014.5588 0.0000 0.0000 0.0000 -90978.3603 0.0000 -90978.3603 -90978.3603 0.0000 -4309.2164 -4335.7208 369451.9076 -4309.2164 -4335.7208 PRESSURE: 1090 -4406.15 -46.1083 -35.2188 -46.1083 -4536.56 66.5793 -35.2188 66.5793 -3975.47 GPRESSURE: 1090 -4444.15 -48.6241 -34.4349 -52.9183 -4571.78 74.1872 -38.6312 69.1437 -4009.23 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1090 3064.7328 4029.2389 5693.8833 12.2971 -107805.8996 4019.6696 0.0000 0.0000 0.0000 -90986.0780 0.0000 -90986.0780 -90986.0780 0.0000 -4306.0612 -4341.7200 369451.9076 -4306.0612 -4341.7200 PRESSURE: 1091 -4420.57 -51.6799 -33.0735 -51.6799 -4546.92 61.9438 -33.0735 61.9438 -3959.99 GPRESSURE: 1091 -4462.67 -52.5313 -34.6682 -56.3576 -4590.68 76.2512 -31.1229 66.5522 -4008.92 ENERGY: 1091 3081.8372 4043.1678 5693.1547 12.3502 -107841.3821 4031.2311 0.0000 0.0000 0.0000 -90979.6411 0.0000 -90979.6411 -90979.6411 0.0000 -4309.1600 -4354.0910 369451.9076 -4309.1600 -4354.0910 LINE MINIMIZER BRACKET: DX 0.000475566 0.000951133 DU -7.71767 6.43687 DUDX -23734.7 -8443.21 22077.3 PRESSURE: 1092 -4409.06 -47.5785 -34.5301 -47.5785 -4538.07 65.2466 -34.5301 65.2466 -3969.85 GPRESSURE: 1092 -4449.32 -49.6495 -34.4887 -53.8169 -4576.95 74.7775 -36.5318 68.4543 -4009.03 ENERGY: 1092 3067.5064 4032.3484 5693.6477 12.3087 -107815.7171 4022.6972 0.0000 0.0000 0.0000 -90987.2086 0.0000 -90987.2086 -90987.2086 0.0000 -4305.6607 -4345.1001 369451.9076 -4305.6607 -4345.1001 LINE MINIMIZER BRACKET: DX 0.000263977 0.000687155 DU -1.13065 7.56752 DUDX -8443.21 35.2126 22077.3 LINE MINIMIZER REDUCING GRADIENT FROM 38950.2 TO 38.9502 PRESSURE: 1093 -4417.45 -47.2896 -36.4286 -47.2896 -4548.49 67.5334 -36.4286 67.5334 -3988.05 GPRESSURE: 1093 -4443.05 -50.4265 -37.9704 -54.1967 -4574.65 76.9487 -36.8241 68.7542 -4014.51 ENERGY: 1093 3070.1436 4034.9414 5693.1234 12.3550 -107841.0557 4028.2637 0.0000 0.0000 0.0000 -91002.2286 0.0000 -91002.2286 -91002.2286 0.0000 -4317.9989 -4344.0715 369451.9076 -4317.9989 -4344.0715 PRESSURE: 1094 -4428.57 -47.1757 -38.3476 -47.1757 -4561.97 69.8473 -38.3476 69.8473 -4009.26 GPRESSURE: 1094 -4436.62 -51.3135 -41.3334 -54.6987 -4572.44 79.1139 -37.009 69.0475 -4019.87 ENERGY: 1094 3076.9162 4039.3553 5692.6628 12.4102 -107866.3264 4034.2567 0.0000 0.0000 0.0000 -91010.7251 0.0000 -91010.7251 -91010.7251 0.0000 -4333.2705 -4342.9765 369451.9076 -4333.2705 -4342.9765 PRESSURE: 1095 -4459.76 -47.0998 -42.5392 -47.0998 -4598.3 74.2515 -42.5392 74.2515 -4062.12 GPRESSURE: 1095 -4424 -53.0065 -48.0064 -55.6307 -4568.44 83.115 -37.3384 69.3047 -4031.63 ENERGY: 1095 3102.8969 4053.6214 5691.9330 12.5476 -107917.4374 4047.5664 0.0000 0.0000 0.0000 -91008.8720 0.0000 -91008.8720 -91008.8720 0.0000 -4373.3902 -4341.3561 369451.9076 -4373.3902 -4341.3561 LINE MINIMIZER BRACKET: DX 0.000466202 0.000932405 DU -8.49647 1.85308 DUDX -25315 -11660.6 15741 PRESSURE: 1096 -4440.51 -47.0446 -40.0631 -47.0446 -4575.97 71.776 -40.0631 71.776 -4030.21 GPRESSURE: 1096 -4431.26 -51.9768 -44.178 -55.0327 -4570.67 80.891 -37.137 69.2215 -4024.79 ENERGY: 1096 3085.9834 4044.5644 5692.3198 12.4645 -107888.1123 4039.7231 0.0000 0.0000 0.0000 -91013.0572 0.0000 -91013.0572 -91013.0572 0.0000 -4348.8964 -4342.2403 369451.9076 -4348.8964 -4342.2403 LINE MINIMIZER BRACKET: DX 0.000398314 0.00053409 DU -2.33209 4.18517 DUDX -11660.6 27.779 15741 LINE MINIMIZER REDUCING GRADIENT FROM 34774.5 TO 34.7745 PRESSURE: 1097 -4435.66 -43.3488 -33.56 -43.3488 -4570.13 69.5057 -33.56 69.5057 -4024.13 GPRESSURE: 1097 -4430.6 -47.4097 -38.831 -49.5466 -4568.44 78.1659 -31.3788 65.6619 -4022.02 ENERGY: 1097 3080.9242 4041.3486 5691.8215 12.4158 -107897.1509 4044.1778 0.0000 0.0000 0.0000 -91026.4631 0.0000 -91026.4631 -91026.4631 0.0000 -4343.3074 -4340.3519 369451.9076 -4343.3074 -4340.3519 PRESSURE: 1098 -4433.22 -39.6478 -27.0529 -39.6478 -4567.02 66.9395 -27.0529 66.9395 -4020.92 GPRESSURE: 1098 -4429.95 -42.7171 -33.387 -43.9326 -4566.41 75.1439 -25.5437 61.8297 -4019.51 ENERGY: 1098 3080.8602 4039.4770 5691.3632 12.3743 -107906.1297 4048.9923 0.0000 0.0000 0.0000 -91033.0627 0.0000 -91033.0627 -91033.0627 0.0000 -4340.3887 -4338.6238 369451.9076 -4340.3887 -4338.6238 PRESSURE: 1099 -4436.12 -32.4585 -14.2032 -32.4585 -4569.73 61.4005 -14.2032 61.4005 -4024.1 GPRESSURE: 1099 -4429.1 -33.1586 -22.4009 -32.5306 -4563.68 68.7065 -13.8044 53.812 -4016.33 ENERGY: 1099 3095.8103 4039.7406 5690.5655 12.3130 -107924.6517 4059.7327 0.0000 0.0000 0.0000 -91026.4896 0.0000 -91026.4896 -91026.4896 0.0000 -4343.3187 -4336.3725 369451.9076 -4343.3187 -4336.3725 LINE MINIMIZER BRACKET: DX 0.000479733 0.000959467 DU -6.59968 6.57313 DUDX -20887.9 -6953.99 21072.8 PRESSURE: 1100 -4433.04 -37.8458 -23.8534 -37.8458 -4566.64 65.6348 -23.8534 65.6348 -4020.59 GPRESSURE: 1100 -4429.74 -40.3682 -30.6881 -41.1223 -4565.6 73.6095 -22.6509 59.8927 -4018.56 TIMING: 1100 CPU: 12.9552, 0.0109632/step Wall: 12.9552, 0.0109632/step, 0.0088315 hours remaining, 3732.484375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1100 3082.7270 4039.0412 5691.1474 12.3562 -107910.7831 4051.5564 0.0000 0.0000 0.0000 -91033.9550 0.0000 -91033.9550 -91033.9550 0.0000 -4340.0881 -4337.9686 369451.9076 -4340.0881 -4337.9686 LINE MINIMIZER BRACKET: DX 0.000241659 0.000717807 DU -0.892296 7.46542 DUDX -6953.99 84.3948 21072.8 PRESSURE: 1101 -4433.02 -38.0362 -24.1637 -38.0362 -4566.63 65.7579 -24.1637 65.7579 -4020.59 GPRESSURE: 1101 -4429.75 -40.6141 -30.948 -41.4144 -4565.67 73.7562 -22.9307 60.079 -4018.66 ENERGY: 1101 3082.4829 4039.0695 5691.1685 12.3579 -107910.3140 4051.2957 0.0000 0.0000 0.0000 -91033.9395 0.0000 -91033.9395 -91033.9395 0.0000 -4340.0832 -4338.0282 369451.9076 -4340.0832 -4338.0282 LINE MINIMIZER BRACKET: DX 2.41659e-05 0.000717807 DU -0.0155446 7.46542 DUDX -620.126 84.3948 21072.8 PRESSURE: 1102 -4433.03 -37.8677 -23.8834 -37.8677 -4566.64 65.6503 -23.8834 65.6503 -4020.59 GPRESSURE: 1102 -4429.74 -40.3959 -30.7132 -41.1542 -4565.62 73.6269 -22.6774 59.9145 -4018.57 ENERGY: 1102 3082.7020 4039.0439 5691.1495 12.3563 -107910.7375 4051.5303 0.0000 0.0000 0.0000 -91033.9556 0.0000 -91033.9556 -91033.9556 0.0000 -4340.0887 -4337.9758 369451.9076 -4340.0887 -4337.9758 LINE MINIMIZER BRACKET: DX 2.17493e-05 2.41659e-06 DU -0.0161108 0.000566207 DUDX -620.126 14.0006 84.3948 LINE MINIMIZER REDUCING GRADIENT FROM 43317.4 TO 43.3174 PRESSURE: 1103 -4412.17 -44.7891 -25.4465 -44.7891 -4553.44 71.4367 -25.4465 71.4367 -4000.45 GPRESSURE: 1103 -4418.53 -44.9745 -34.1316 -46.0628 -4562.91 76.1203 -25.769 61.2728 -4012.12 ENERGY: 1103 3075.4601 4031.6132 5690.5855 12.2960 -107914.8528 4055.9911 0.0000 0.0000 0.0000 -91048.9070 0.0000 -91048.9070 -91048.9070 0.0000 -4322.0204 -4331.1855 369451.9076 -4322.0204 -4331.1855 PRESSURE: 1104 -4394.35 -51.8329 -27.0426 -51.8329 -4543.52 77.1218 -27.0426 77.1218 -3983.73 GPRESSURE: 1104 -4407.44 -49.5779 -37.4942 -51.0075 -4560.33 78.5157 -28.8202 62.5193 -4006.16 ENERGY: 1104 3072.7306 4025.6728 5690.0864 12.2437 -107919.1063 4060.8694 0.0000 0.0000 0.0000 -91057.5034 0.0000 -91057.5034 -91057.5034 0.0000 -4307.2008 -4324.6434 369451.9076 -4307.2008 -4324.6434 PRESSURE: 1105 -4367.96 -66.4484 -30.4797 -66.4484 -4533.6 87.9725 -30.4797 87.9725 -3959.63 GPRESSURE: 1105 -4385.81 -58.9923 -44.2386 -61.1187 -4555.62 82.7358 -34.9354 64.4695 -3994.71 ENERGY: 1105 3080.8569 4018.2410 5689.2808 12.1627 -107927.8183 4071.9195 0.0000 0.0000 0.0000 -91055.3574 0.0000 -91055.3574 -91055.3574 0.0000 -4287.0611 -4312.0464 369451.9076 -4287.0611 -4312.0464 LINE MINIMIZER BRACKET: DX 0.000418386 0.000836771 DU -8.59637 2.14599 DUDX -28007.7 -12666 18145.4 PRESSURE: 1106 -4381.96 -57.9011 -28.4782 -57.9011 -4537.78 81.7003 -28.4782 81.7003 -3972.15 GPRESSURE: 1106 -4398.45 -53.54 -40.3423 -55.2511 -4558.29 80.344 -31.4037 63.4065 -4001.27 ENERGY: 1106 3073.9054 4021.8639 5689.7204 12.2062 -107922.7052 4065.2515 0.0000 0.0000 0.0000 -91059.7579 0.0000 -91059.7579 -91059.7579 0.0000 -4297.3004 -4319.3380 369451.9076 -4297.3004 -4319.3380 LINE MINIMIZER BRACKET: DX 0.000347936 0.000488835 DU -2.25448 4.40047 DUDX -12666 122.045 18145.4 PRESSURE: 1107 -4383.14 -57.2942 -28.3505 -57.2942 -4538.19 81.2285 -28.3505 81.2285 -3973.2 GPRESSURE: 1107 -4399.38 -53.1459 -40.076 -54.8302 -4558.43 80.1479 -31.1633 63.3023 -4001.74 ENERGY: 1107 3073.6470 4022.1986 5689.7550 12.2097 -107922.3302 4064.7998 0.0000 0.0000 0.0000 -91059.7202 0.0000 -91059.7202 -91059.7202 0.0000 -4298.1785 -4319.8504 369451.9076 -4298.1785 -4319.8504 LINE MINIMIZER BRACKET: DX 3.47936e-05 0.000488835 DU -0.0376692 4.40047 DUDX -1158.16 122.045 18145.4 PRESSURE: 1108 -4382.08 -57.8389 -28.4682 -57.8389 -4537.82 81.6576 -28.4682 81.6576 -3972.27 GPRESSURE: 1108 -4398.54 -53.4993 -40.3181 -55.2077 -4558.3 80.3291 -31.3825 63.4008 -4001.33 ENERGY: 1108 3073.8782 4021.8969 5689.7238 12.2065 -107922.6692 4065.2061 0.0000 0.0000 0.0000 -91059.7577 0.0000 -91059.7577 -91059.7577 0.0000 -4297.3888 -4319.3906 369451.9076 -4297.3888 -4319.3906 LINE MINIMIZER BRACKET: DX 3.47936e-06 0.000488835 DU -0.000201004 4.40047 DUDX -6.02113 122.045 18145.4 LINE MINIMIZER REDUCING GRADIENT FROM 42220.7 TO 42.2207 PRESSURE: 1109 -4402.36 -57.5626 -31.5623 -57.5626 -4554.66 76.5664 -31.5623 76.5664 -3988.9 GPRESSURE: 1109 -4406.82 -52.1177 -44.4023 -54.756 -4558.47 75.9234 -34.8276 57.5824 -4005.65 ENERGY: 1109 3074.7093 4018.0869 5689.2046 12.2145 -107938.8337 4070.5337 0.0000 0.0000 0.0000 -91074.0847 0.0000 -91074.0847 -91074.0847 0.0000 -4315.3055 -4323.6452 369451.9076 -4315.3055 -4323.6452 PRESSURE: 1110 -4425.81 -57.418 -34.8148 -57.418 -4574.57 71.4524 -34.8148 71.4524 -4008.84 GPRESSURE: 1110 -4415.29 -50.8563 -48.5136 -54.4317 -4558.69 71.4309 -38.299 51.6953 -4010.31 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1110 3080.3014 4016.0670 5688.7853 12.2307 -107955.0093 4076.2401 0.0000 0.0000 0.0000 -91081.3848 0.0000 -91081.3848 -91081.3848 0.0000 -4336.4085 -4328.0981 369451.9076 -4336.4085 -4328.0981 PRESSURE: 1111 -4482.15 -57.3109 -41.8548 -57.3109 -4623.97 61.104 -41.8548 61.104 -4058.6 GPRESSURE: 1111 -4432.75 -48.5014 -56.8964 -53.9647 -4559.69 62.125 -45.3955 39.6272 -4020.58 ENERGY: 1111 3105.7534 4017.3896 5688.2391 12.2880 -107987.4918 4088.8326 0.0000 0.0000 0.0000 -91074.9891 0.0000 -91074.9891 -91074.9891 0.0000 -4388.2394 -4337.6739 369451.9076 -4388.2394 -4337.6739 LINE MINIMIZER BRACKET: DX 0.000419232 0.000838465 DU -7.30012 6.39573 DUDX -25661 -9100.01 24058 PRESSURE: 1112 -4439.89 -57.32 -36.657 -57.32 -4586.82 68.6496 -36.657 68.6496 -4021 GPRESSURE: 1112 -4419.97 -50.1532 -50.7704 -54.2417 -4558.96 68.9417 -40.204 48.4452 -4012.91 ENERGY: 1112 3085.3413 4015.7193 5688.5985 12.2430 -107963.8260 4079.5072 0.0000 0.0000 0.0000 -91082.4167 0.0000 -91082.4167 -91082.4167 0.0000 -4349.2369 -4330.6141 369451.9076 -4349.2369 -4330.6141 LINE MINIMIZER BRACKET: DX 0.000228063 0.000610402 DU -1.03189 7.42762 DUDX -9100.01 -86.8425 24058 PRESSURE: 1113 -4443.78 -57.3247 -37.1888 -57.3247 -4590.27 67.9136 -37.1888 67.9136 -4024.42 GPRESSURE: 1113 -4421.2 -49.995 -51.4046 -54.2223 -4559.06 68.2872 -40.7469 47.5878 -4013.61 ENERGY: 1113 3086.9289 4015.7160 5688.5534 12.2467 -107966.1791 4080.4014 0.0000 0.0000 0.0000 -91082.3327 0.0000 -91082.3327 -91082.3327 0.0000 -4352.8221 -4331.2882 369451.9076 -4352.8221 -4331.2882 LINE MINIMIZER BRACKET: DX 0.000228063 6.10402e-05 DU -1.03189 0.0840303 DUDX -9100.01 -86.8425 2326.22 PRESSURE: 1114 -4440.28 -57.3092 -36.7057 -57.3092 -4587.15 68.581 -36.7057 68.581 -4021.34 GPRESSURE: 1114 -4420.1 -50.126 -50.8291 -54.2284 -4558.96 68.8813 -40.2526 48.3647 -4012.98 ENERGY: 1114 3085.4955 4015.7173 5688.5939 12.2433 -107964.0583 4079.5963 0.0000 0.0000 0.0000 -91082.4120 0.0000 -91082.4120 -91082.4120 0.0000 -4349.5892 -4330.6784 369451.9076 -4349.5892 -4330.6784 LINE MINIMIZER BRACKET: DX 0.000228063 6.10402e-06 DU -1.03189 0.00471009 DUDX -9100.01 -86.8425 154.543 PRESSURE: 1115 -4439.94 -57.3209 -36.6602 -57.3209 -4586.86 68.6434 -36.6602 68.6434 -4021.03 GPRESSURE: 1115 -4419.99 -50.1524 -50.7747 -54.242 -4558.97 68.9363 -40.207 48.4379 -4012.91 ENERGY: 1115 3085.3567 4015.7191 5688.5980 12.2430 -107963.8536 4079.5161 0.0000 0.0000 0.0000 -91082.4207 0.0000 -91082.4207 -91082.4207 0.0000 -4349.2767 -4330.6252 369451.9076 -4349.2767 -4330.6252 LINE MINIMIZER BRACKET: DX 6.10402e-07 5.49362e-06 DU -0.00401849 0.00872857 DUDX -86.8425 -62.6924 154.543 PRESSURE: 1116 -4439.97 -57.3205 -36.6651 -57.3205 -4586.89 68.635 -36.6651 68.635 -4021.06 GPRESSURE: 1116 -4420 -50.1506 -50.7806 -54.2416 -4558.97 68.9286 -40.2116 48.4286 -4012.92 ENERGY: 1116 3085.3705 4015.7189 5688.5976 12.2430 -107963.8737 4079.5241 0.0000 0.0000 0.0000 -91082.4195 0.0000 -91082.4195 -91082.4195 0.0000 -4349.3076 -4330.6302 369451.9076 -4349.3076 -4330.6302 LINE MINIMIZER BRACKET: DX 6.10402e-07 5.49362e-07 DU -0.00401849 0.00118062 DUDX -86.8425 -62.6924 -40.9806 PRESSURE: 1117 -4439.94 -57.3209 -36.6602 -57.3209 -4586.86 68.6434 -36.6602 68.6434 -4021.03 GPRESSURE: 1117 -4419.99 -50.1524 -50.7747 -54.242 -4558.97 68.9363 -40.207 48.4379 -4012.91 ENERGY: 1117 3085.3567 4015.7191 5688.5980 12.2430 -107963.8536 4079.5161 0.0000 0.0000 0.0000 -91082.4207 0.0000 -91082.4207 -91082.4207 0.0000 -4349.2767 -4330.6252 369451.9076 -4349.2767 -4330.6252 LINE MINIMIZER REDUCING GRADIENT FROM 34858.8 TO 34.8588 PRESSURE: 1118 -4457.39 -58.215 -34.9642 -58.215 -4605.91 70.3009 -34.9642 70.3009 -4036.53 GPRESSURE: 1118 -4425.6 -51.9822 -45.8896 -55.0453 -4558.84 69.554 -34.4829 50.5405 -4012.01 ENERGY: 1118 3089.2836 4013.8909 5688.2547 12.1822 -107982.3609 4084.2940 0.0000 0.0000 0.0000 -91094.4555 0.0000 -91094.4555 -91094.4555 0.0000 -4366.6065 -4332.1488 369451.9076 -4366.6065 -4332.1488 PRESSURE: 1119 -4477.76 -59.0675 -33.0695 -59.0675 -4627.96 71.7744 -33.0695 71.7744 -4054.87 GPRESSURE: 1119 -4431.71 -53.6954 -40.7624 -55.7424 -4559.16 70.0468 -28.5244 52.5026 -4011.57 ENERGY: 1119 3098.4390 4013.5674 5687.9703 12.1313 -108001.0193 4089.3717 0.0000 0.0000 0.0000 -91099.5395 0.0000 -91099.5395 -91099.5395 0.0000 -4386.8614 -4334.1436 369451.9076 -4386.8614 -4334.1436 PRESSURE: 1120 -4526.66 -60.9708 -29.1463 -60.9708 -4680.87 74.1825 -29.1463 74.1825 -4099.99 GPRESSURE: 1120 -4444.78 -57.0934 -30.2526 -57.1211 -4560.95 70.6653 -16.3859 56.0196 -4011.9 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1120 3132.4714 4017.4180 5687.5789 12.0591 -108038.5130 4100.4532 0.0000 0.0000 0.0000 -91088.5324 0.0000 -91088.5324 -91088.5324 0.0000 -4435.8397 -4339.2094 369451.9076 -4435.8397 -4339.2094 LINE MINIMIZER BRACKET: DX 0.000449901 0.000899801 DU -5.08399 11.0071 DUDX -19237.7 -3594.83 27776.2 PRESSURE: 1121 -4482.83 -59.2979 -32.6471 -59.2979 -4633.44 72.0614 -32.6471 72.0614 -4059.43 GPRESSURE: 1121 -4433.2 -54.1113 -39.6014 -55.9306 -4559.34 70.118 -27.1736 52.9062 -4011.52 ENERGY: 1121 3101.2479 4013.7032 5687.9140 12.1211 -108005.3061 4090.5674 0.0000 0.0000 0.0000 -91099.7525 0.0000 -91099.7525 -91099.7525 0.0000 -4391.8983 -4334.6894 369451.9076 -4391.8983 -4334.6894 LINE MINIMIZER BRACKET: DX 0.000102183 0.000797618 DU -0.212943 11.2201 DUDX -3594.83 -38.1101 27776.2 PRESSURE: 1122 -4486.85 -59.465 -32.3164 -59.465 -4637.78 72.2971 -32.3164 72.2971 -4063.1 GPRESSURE: 1122 -4434.34 -54.4209 -38.6915 -56.0626 -4559.47 70.1882 -26.1196 53.2339 -4011.52 ENERGY: 1122 3103.6282 4013.8629 5687.8721 12.1135 -108008.6365 4091.5118 0.0000 0.0000 0.0000 -91099.6479 0.0000 -91099.6479 -91099.6479 0.0000 -4395.9126 -4335.1095 369451.9076 -4395.9126 -4335.1095 LINE MINIMIZER BRACKET: DX 0.000102183 7.97618e-05 DU -0.212943 0.104542 DUDX -3594.83 -38.1101 2738.71 PRESSURE: 1123 -4483.22 -59.3136 -32.6155 -59.3136 -4633.86 72.0899 -32.6155 72.0899 -4059.79 GPRESSURE: 1123 -4433.31 -54.1417 -39.5123 -55.9435 -4559.35 70.1298 -27.0696 52.9437 -4011.53 ENERGY: 1123 3101.4785 4013.7170 5687.9097 12.1203 -108005.6367 4090.6614 0.0000 0.0000 0.0000 -91099.7497 0.0000 -91099.7497 -91099.7497 0.0000 -4392.2933 -4334.7283 369451.9076 -4392.2933 -4334.7283 LINE MINIMIZER BRACKET: DX 0.000102183 7.97618e-06 DU -0.212943 0.00279523 DUDX -3594.83 -38.1101 239.53 PRESSURE: 1124 -4482.87 -59.2985 -32.6424 -59.2985 -4633.48 72.0651 -32.6424 72.0651 -4059.47 GPRESSURE: 1124 -4433.21 -54.1136 -39.591 -55.9311 -4559.34 70.1201 -27.1616 52.9108 -4011.53 ENERGY: 1124 3101.2709 4013.7046 5687.9136 12.1210 -108005.3386 4090.5768 0.0000 0.0000 0.0000 -91099.7518 0.0000 -91099.7518 -91099.7518 0.0000 -4391.9373 -4334.6929 369451.9076 -4391.9373 -4334.6929 LINE MINIMIZER BRACKET: DX 0.000102183 7.97618e-07 DU -0.212943 0.000691232 DUDX -3594.83 -38.1101 -10.3472 PRESSURE: 1125 -4482.83 -59.2979 -32.6471 -59.2979 -4633.44 72.0614 -32.6471 72.0614 -4059.43 GPRESSURE: 1125 -4433.2 -54.1113 -39.6014 -55.9306 -4559.34 70.118 -27.1736 52.9062 -4011.52 ENERGY: 1125 3101.2479 4013.7032 5687.9140 12.1211 -108005.3060 4090.5674 0.0000 0.0000 0.0000 -91099.7524 0.0000 -91099.7524 -91099.7524 0.0000 -4391.8983 -4334.6894 369451.9076 -4391.8983 -4334.6894 LINE MINIMIZER REDUCING GRADIENT FROM 33562.9 TO 33.5629 PRESSURE: 1126 -4468.88 -58.454 -36.1578 -58.454 -4620.49 73.1089 -36.1578 73.1089 -4048.98 GPRESSURE: 1126 -4427.48 -54.9003 -42.7996 -54.3595 -4553.77 71.5728 -29.7518 55.7354 -4009.53 ENERGY: 1126 3097.5003 4012.0658 5687.5108 12.0812 -108015.2812 4094.2013 0.0000 0.0000 0.0000 -91111.9218 0.0000 -91111.9218 -91111.9218 0.0000 -4379.4487 -4330.2623 369451.9076 -4379.4487 -4330.2623 PRESSURE: 1127 -4457.34 -57.6615 -39.5428 -57.6615 -4610.37 74.0456 -39.5428 74.0456 -4041 GPRESSURE: 1127 -4421.96 -55.6832 -45.8391 -52.7749 -4548.62 72.82 -32.173 58.361 -4007.84 ENERGY: 1127 3097.4069 4011.7797 5687.1658 12.0509 -108025.3352 4098.1083 0.0000 0.0000 0.0000 -91118.8237 0.0000 -91118.8237 -91118.8237 0.0000 -4369.5688 -4326.1375 369451.9076 -4369.5688 -4326.1375 PRESSURE: 1128 -4442.16 -56.197 -46.2382 -56.197 -4598.13 75.6834 -46.2382 75.6834 -4032.26 GPRESSURE: 1128 -4412.16 -57.12 -51.7396 -49.4999 -4539.08 74.7997 -36.8473 63.0962 -4005.09 ENERGY: 1128 3108.1960 4015.2604 5686.6487 12.0191 -108045.6998 4106.7648 0.0000 0.0000 0.0000 -91116.8108 0.0000 -91116.8108 -91116.8108 0.0000 -4357.5197 -4318.7759 369451.9076 -4357.5197 -4318.7759 LINE MINIMIZER BRACKET: DX 0.000443753 0.000887506 DU -6.90189 2.01288 DUDX -21650.3 -9720.79 14206 PRESSURE: 1129 -4449.9 -57.0131 -42.2878 -57.0131 -4604.01 74.74 -42.2878 74.74 -4036.26 GPRESSURE: 1129 -4417.76 -56.2507 -48.2772 -51.4286 -4544.52 73.7018 -34.1133 60.3597 -4006.58 ENERGY: 1129 3100.0156 4012.5396 5686.9285 12.0334 -108033.4977 4101.4805 0.0000 0.0000 0.0000 -91120.5001 0.0000 -91120.5001 -91120.5001 0.0000 -4363.3912 -4322.9558 369451.9076 -4363.3912 -4322.9558 LINE MINIMIZER BRACKET: DX 0.000359805 0.000527701 DU -1.67641 3.68928 DUDX -9720.79 -33.0674 14206 LINE MINIMIZER REDUCING GRADIENT FROM 37184.7 TO 37.1847 PRESSURE: 1130 -4434.18 -56.8818 -41.1852 -56.8818 -4583.5 68.1623 -41.1852 68.1623 -4015.82 GPRESSURE: 1130 -4417.9 -56.2455 -49.0889 -51.1243 -4543.46 72.7704 -34.955 56.8992 -4005.99 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1130 3091.2771 4012.8193 5686.4691 12.0581 -108040.1077 4104.4833 0.0000 0.0000 0.0000 -91133.0007 0.0000 -91133.0007 -91133.0007 0.0000 -4344.4978 -4322.4479 369451.9076 -4344.4978 -4322.4479 PRESSURE: 1131 -4420.98 -56.7217 -40.1214 -56.7217 -4565.83 61.6092 -40.1214 61.6092 -3998.28 GPRESSURE: 1131 -4418.14 -56.2453 -49.8445 -50.8237 -4542.65 71.8346 -35.7687 53.4197 -4005.77 ENERGY: 1131 3086.5374 4014.5091 5686.0787 12.0878 -108046.7549 4107.8015 0.0000 0.0000 0.0000 -91139.7405 0.0000 -91139.7405 -91139.7405 0.0000 -4328.3614 -4322.1856 369451.9076 -4328.3614 -4322.1856 PRESSURE: 1132 -4402.33 -56.3951 -38.0011 -56.3951 -4538.93 48.317 -38.0011 48.317 -3971.52 GPRESSURE: 1132 -4419.1 -56.3107 -51.1126 -50.2715 -4541.69 69.6773 -37.2082 46.1417 -4006.12 ENERGY: 1132 3089.0265 4022.1346 5685.5021 12.1622 -108060.0894 4115.4114 0.0000 0.0000 0.0000 -91135.8525 0.0000 -91135.8525 -91135.8525 0.0000 -4304.2583 -4322.3014 369451.9076 -4304.2583 -4322.3014 LINE MINIMIZER BRACKET: DX 0.000412207 0.000824415 DU -6.73972 3.88792 DUDX -23291.5 -9395.96 18434.4 PRESSURE: 1133 -4413.58 -56.6344 -39.4166 -56.6344 -4555.63 57.2427 -39.4166 57.2427 -3988.06 GPRESSURE: 1133 -4418.34 -56.2769 -50.3038 -50.653 -4542.24 71.1898 -36.2762 51.0755 -4005.7 ENERGY: 1133 3085.5954 4016.4181 5685.8567 12.1103 -108051.1514 4110.1890 0.0000 0.0000 0.0000 -91140.9820 0.0000 -91140.9820 -91140.9820 0.0000 -4319.0907 -4322.0943 369451.9076 -4319.0907 -4322.0943 LINE MINIMIZER BRACKET: DX 0.000274455 0.00054996 DU -1.24156 5.12947 DUDX -9395.96 -137.744 18434.4 PRESSURE: 1134 -4412.21 -56.656 -39.2665 -56.656 -4553.71 56.3357 -39.2665 56.3357 -3986.16 GPRESSURE: 1134 -4418.37 -56.3241 -50.3827 -50.6611 -4542.14 71.0289 -36.3668 50.57 -4005.69 ENERGY: 1134 3085.6193 4016.8761 5685.8158 12.1151 -108052.0153 4110.6848 0.0000 0.0000 0.0000 -91140.9043 0.0000 -91140.9043 -91140.9043 0.0000 -4317.3595 -4322.0691 369451.9076 -4317.3595 -4322.0691 LINE MINIMIZER BRACKET: DX 0.000274455 5.4996e-05 DU -1.24156 0.0777107 DUDX -9395.96 -137.744 1718.06 PRESSURE: 1135 -4413.45 -56.6368 -39.3977 -56.6368 -4555.44 57.1517 -39.3977 57.1517 -3987.87 GPRESSURE: 1135 -4418.35 -56.2817 -50.3079 -50.6531 -4542.24 71.173 -36.2812 51.0254 -4005.7 ENERGY: 1135 3085.5946 4016.4628 5685.8525 12.1107 -108051.2425 4110.2383 0.0000 0.0000 0.0000 -91140.9836 0.0000 -91140.9836 -91140.9836 0.0000 -4318.9204 -4322.0970 369451.9076 -4318.9204 -4322.0970 LINE MINIMIZER BRACKET: DX 5.4996e-06 4.94964e-05 DU -0.00158953 0.0793002 DUDX -137.744 47.868 1718.06 PRESSURE: 1136 -4413.46 -56.6351 -39.3996 -56.6351 -4555.46 57.1596 -39.3996 57.1596 -3987.89 GPRESSURE: 1136 -4418.35 -56.2796 -50.3075 -50.6515 -4542.24 71.1736 -36.2806 51.0292 -4005.7 ENERGY: 1136 3085.5946 4016.4583 5685.8529 12.1107 -108051.2322 4110.2334 0.0000 0.0000 0.0000 -91140.9823 0.0000 -91140.9823 -91140.9823 0.0000 -4318.9361 -4322.0955 369451.9076 -4318.9361 -4322.0955 LINE MINIMIZER BRACKET: DX 5.4996e-07 4.94964e-05 DU -0.00132558 0.0793002 DUDX 29.3225 47.868 1718.06 PRESSURE: 1137 -4413.45 -56.6368 -39.3977 -56.6368 -4555.44 57.1517 -39.3977 57.1517 -3987.87 GPRESSURE: 1137 -4418.35 -56.2817 -50.3079 -50.6531 -4542.24 71.173 -36.2812 51.0254 -4005.7 ENERGY: 1137 3085.5946 4016.4628 5685.8525 12.1107 -108051.2426 4110.2383 0.0000 0.0000 0.0000 -91140.9836 0.0000 -91140.9836 -91140.9836 0.0000 -4318.9204 -4322.0970 369451.9076 -4318.9204 -4322.0970 LINE MINIMIZER REDUCING GRADIENT FROM 40521.3 TO 40.5213 PRESSURE: 1138 -4408.09 -53.8561 -43.049 -53.8561 -4539.81 57.5263 -43.049 57.5263 -3977.13 GPRESSURE: 1138 -4416.6 -53.8666 -51.5625 -48.8979 -4536.15 72.1721 -38.49 50.7982 -4000.83 ENERGY: 1138 3081.9725 4018.1296 5685.3574 12.0848 -108065.0239 4113.6473 0.0000 0.0000 0.0000 -91153.8323 0.0000 -91153.8323 -91153.8323 0.0000 -4308.3427 -4317.8613 369451.9076 -4308.3427 -4317.8613 PRESSURE: 1139 -4405.65 -51.1391 -46.8345 -51.1391 -4527.18 57.8194 -46.8345 57.8194 -3969.53 GPRESSURE: 1139 -4415.05 -51.4518 -52.9055 -47.1372 -4530.13 73.024 -40.7632 50.4062 -3996.31 ENERGY: 1139 3082.2149 4021.3447 5684.9234 12.0664 -108078.8584 4117.4059 0.0000 0.0000 0.0000 -91160.9030 0.0000 -91160.9030 -91160.9030 0.0000 -4300.7871 -4313.8272 369451.9076 -4300.7871 -4313.8272 PRESSURE: 1140 -4409.7 -45.9102 -54.2278 -45.9102 -4511.16 58.2212 -54.2278 58.2212 -3963.98 GPRESSURE: 1140 -4412.6 -46.6669 -55.2699 -43.6437 -4518.57 74.3536 -44.9398 49.2086 -3988.5 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1140 3094.2720 4032.4369 5684.2406 12.0520 -108106.9073 4126.0030 0.0000 0.0000 0.0000 -91157.9028 0.0000 -91157.9028 -91157.9028 0.0000 -4294.9476 -4306.5581 369451.9076 -4294.9476 -4306.5581 LINE MINIMIZER BRACKET: DX 0.000388972 0.000777943 DU -7.07079 3.00025 DUDX -25745.9 -10959.4 18692.1 PRESSURE: 1141 -4405.72 -49.2104 -49.506 -49.2104 -4519.79 58.0103 -49.506 58.0103 -3966.08 GPRESSURE: 1141 -4413.99 -49.7122 -53.7294 -45.8804 -4525.74 73.5872 -42.2715 50.0457 -3993.33 ENERGY: 1141 3084.8768 4024.7216 5684.6421 12.0575 -108089.1779 4120.4156 0.0000 0.0000 0.0000 -91162.4642 0.0000 -91162.4642 -91162.4642 0.0000 -4297.1933 -4311.0192 369451.9076 -4297.1933 -4311.0192 LINE MINIMIZER BRACKET: DX 0.000287721 0.000490222 DU -1.56118 4.56143 DUDX -10959.4 -8.06938 18692.1 LINE MINIMIZER REDUCING GRADIENT FROM 32730 TO 32.73 PRESSURE: 1142 -4417.26 -49.8397 -54.213 -49.8397 -4528.63 61.0831 -54.213 61.0831 -3973.48 GPRESSURE: 1142 -4417.35 -50.2946 -55.7804 -45.1097 -4527.92 75.7636 -44.9279 54.0793 -3991.01 ENERGY: 1142 3087.0345 4026.5466 5684.1488 11.9972 -108106.7737 4123.3076 0.0000 0.0000 0.0000 -91173.7389 0.0000 -91173.7389 -91173.7389 0.0000 -4306.4543 -4312.0938 369451.9076 -4306.4543 -4312.0938 PRESSURE: 1143 -4431.04 -50.3509 -58.7106 -50.3509 -4539.91 63.9512 -58.7106 63.9512 -3983.29 GPRESSURE: 1143 -4420.68 -50.6691 -57.6112 -44.1445 -4530.14 77.69 -47.3716 57.883 -3988.87 ENERGY: 1143 3092.9156 4029.7900 5683.7069 11.9444 -108124.2392 4126.4828 0.0000 0.0000 0.0000 -91179.3994 0.0000 -91179.3994 -91179.3994 0.0000 -4318.0803 -4313.2320 369451.9076 -4318.0803 -4313.2320 PRESSURE: 1144 -4466.26 -51.205 -67.3636 -51.205 -4570.8 69.2325 -67.3636 69.2325 -4010.96 GPRESSURE: 1144 -4428.2 -50.9628 -60.933 -41.7997 -4535.69 81.0272 -51.9295 64.9464 -3985.93 ENERGY: 1144 3115.8704 4040.5560 5682.9770 11.8610 -108159.6692 4133.7060 0.0000 0.0000 0.0000 -91174.6988 0.0000 -91174.6988 -91174.6988 0.0000 -4349.3423 -4316.6071 369451.9076 -4349.3423 -4316.6071 LINE MINIMIZER BRACKET: DX 0.0004251 0.000850199 DU -5.66046 4.70059 DUDX -20017.9 -7268.47 18364.4 PRESSURE: 1145 -4440.01 -50.6519 -61.2332 -50.6519 -4547.71 65.4676 -61.2332 65.4676 -3990.16 GPRESSURE: 1145 -4422.71 -50.8473 -58.6209 -43.5691 -4531.72 78.6654 -48.7273 59.9176 -3987.96 ENERGY: 1145 3097.9157 4032.2661 5683.4788 11.9177 -108134.3136 4128.4145 0.0000 0.0000 0.0000 -91180.3208 0.0000 -91180.3208 -91180.3208 0.0000 -4325.9575 -4314.1299 369451.9076 -4325.9575 -4314.1299 LINE MINIMIZER BRACKET: DX 0.000241444 0.000608756 DU -0.921419 5.62201 DUDX -7268.47 -8.21337 18364.4 LINE MINIMIZER REDUCING GRADIENT FROM 29182.3 TO 29.1823 PRESSURE: 1146 -4437.42 -48.0413 -58.1362 -48.0413 -4536.77 63.3068 -58.1362 63.3068 -3992.17 GPRESSURE: 1146 -4423.81 -47.6607 -56.69 -40.4658 -4525.28 77.1432 -46.8277 58.9261 -3993.6 ENERGY: 1146 3094.2557 4031.8906 5683.0641 11.9207 -108142.6112 4130.3998 0.0000 0.0000 0.0000 -91191.0802 0.0000 -91191.0802 -91191.0802 0.0000 -4322.1236 -4314.2294 369451.9076 -4322.1236 -4314.2294 PRESSURE: 1147 -4436.99 -45.3088 -54.9307 -45.3088 -4528.03 61.1346 -54.9307 61.1346 -3996.49 GPRESSURE: 1147 -4425.05 -44.3118 -54.6382 -37.2299 -4519.09 75.5609 -44.8265 57.8904 -3999.57 ENERGY: 1147 3093.1838 4032.5467 5682.6923 11.9285 -108151.0655 4132.6147 0.0000 0.0000 0.0000 -91198.0994 0.0000 -91198.0994 -91198.0994 0.0000 -4320.5049 -4314.5702 369451.9076 -4320.5049 -4314.5702 PRESSURE: 1148 -4442.49 -39.612 -48.4825 -39.612 -4516.97 56.5588 -48.4825 56.5588 -4011.49 GPRESSURE: 1148 -4427.9 -37.2644 -50.4648 -30.4822 -4507.31 72.0612 -40.7711 55.4411 -4011.92 ENERGY: 1148 3098.8082 4036.9498 5682.0771 11.9583 -108168.2049 4137.7517 0.0000 0.0000 0.0000 -91200.6599 0.0000 -91200.6599 -91200.6599 0.0000 -4323.6505 -4315.7087 369451.9076 -4323.6505 -4315.7087 PRESSURE: 1149 -4477.81 -27.1155 -35.223 -27.1155 -4519.14 46.7252 -35.223 46.7252 -4067.32 GPRESSURE: 1149 -4433.89 -21.4687 -41.7442 -15.6376 -4484.65 64.0177 -32.3437 49.4227 -4038.61 ENERGY: 1149 3141.2460 4058.0717 5681.3570 12.0739 -108202.8139 4151.0059 0.0000 0.0000 0.0000 -91159.0593 0.0000 -91159.0593 -91159.0593 0.0000 -4354.7564 -4319.0508 369451.9076 -4354.7564 -4319.0508 LINE MINIMIZER BRACKET: DX 0.000872502 0.001745 DU -2.56043 41.6006 DUDX -11590.3 6051.09 41603.4 PRESSURE: 1150 -4439.64 -41.5402 -50.6961 -41.5402 -4519.69 58.1194 -50.6961 58.1194 -4005.46 GPRESSURE: 1150 -4426.84 -39.6677 -51.9157 -32.7703 -4511.14 73.2768 -42.1776 56.3054 -4007.66 TIMING: 1150 CPU: 13.511, 0.0111157/step Wall: 13.511, 0.0111156/step, 0.00879988 hours remaining, 3732.484375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1150 3095.7570 4035.0075 5682.2652 11.9461 -108162.3572 4135.9150 0.0000 0.0000 0.0000 -91201.4664 0.0000 -91201.4664 -91201.4664 0.0000 -4321.5980 -4315.2155 369451.9076 -4321.5980 -4315.2155 LINE MINIMIZER BRACKET: DX 0.000578724 0.000293778 DU -3.36697 0.806537 DUDX -11590.3 103.644 6051.09 PRESSURE: 1151 -4439.23 -41.9303 -51.1273 -41.9303 -4520.38 58.4609 -51.1273 58.4609 -4004.41 GPRESSURE: 1151 -4426.67 -40.1464 -52.1957 -33.2305 -4511.94 73.5476 -42.4474 56.5062 -4006.86 ENERGY: 1151 3095.2946 4034.6799 5682.3045 11.9440 -108161.2413 4135.5661 0.0000 0.0000 0.0000 -91201.4523 0.0000 -91201.4523 -91201.4523 0.0000 -4321.3406 -4315.1580 369451.9076 -4321.3406 -4315.1580 LINE MINIMIZER BRACKET: DX 5.78724e-05 0.000293778 DU -0.0141302 0.806537 DUDX -1067.16 103.644 6051.09 PRESSURE: 1152 -4439.57 -41.5951 -50.7722 -41.5951 -4519.78 58.1687 -50.7722 58.1687 -4005.29 GPRESSURE: 1152 -4426.8 -39.7356 -51.969 -32.8358 -4511.25 73.3161 -42.2292 56.334 -4007.54 ENERGY: 1152 3095.6852 4034.9575 5682.2710 11.9458 -108162.1805 4135.8628 0.0000 0.0000 0.0000 -91201.4582 0.0000 -91201.4582 -91201.4582 0.0000 -4321.5464 -4315.1960 369451.9076 -4321.5464 -4315.1960 LINE MINIMIZER BRACKET: DX 8.62285e-06 0.000293778 DU -0.00821391 0.806537 DUDX -70.836 103.644 6051.09 PRESSURE: 1153 -4439.63 -41.5466 -50.702 -41.5466 -4519.7 58.1238 -50.702 58.1238 -4005.44 GPRESSURE: 1153 -4426.83 -39.6754 -51.9193 -32.7778 -4511.16 73.2801 -42.1812 56.3078 -4007.65 ENERGY: 1153 3095.7498 4035.0025 5682.2658 11.9461 -108162.3395 4135.9098 0.0000 0.0000 0.0000 -91201.4656 0.0000 -91201.4656 -91201.4656 0.0000 -4321.5927 -4315.2135 369451.9076 -4321.5927 -4315.2135 LINE MINIMIZER BRACKET: DX 8.62285e-07 0.000293778 DU -0.000789497 0.806537 DUDX 86.2055 103.644 6051.09 PRESSURE: 1154 -4439.64 -41.5402 -50.6961 -41.5402 -4519.69 58.1194 -50.6961 58.1194 -4005.46 GPRESSURE: 1154 -4426.84 -39.6677 -51.9157 -32.7703 -4511.14 73.2768 -42.1776 56.3054 -4007.66 ENERGY: 1154 3095.7570 4035.0075 5682.2652 11.9461 -108162.3572 4135.9150 0.0000 0.0000 0.0000 -91201.4664 0.0000 -91201.4664 -91201.4664 0.0000 -4321.5980 -4315.2154 369451.9076 -4321.5980 -4315.2154 LINE MINIMIZER REDUCING GRADIENT FROM 35362.6 TO 35.3626 PRESSURE: 1155 -4446.18 -39.1686 -49.4649 -39.1686 -4522.61 60.8859 -49.4649 60.8859 -3994.28 GPRESSURE: 1155 -4446.51 -40.1324 -48.8614 -32.8011 -4526.74 71.7093 -39.3606 59.5388 -4010.4 ENERGY: 1155 3086.2719 4031.8950 5681.4232 12.0471 -108172.7248 4141.0343 0.0000 0.0000 0.0000 -91220.0533 0.0000 -91220.0533 -91220.0533 0.0000 -4321.0211 -4327.8843 369451.9076 -4321.0211 -4327.8843 PRESSURE: 1156 -4462.11 -37.1144 -48.3835 -37.1144 -4535.11 63.3072 -48.3835 63.3072 -3993.04 GPRESSURE: 1156 -4466.53 -40.7012 -45.5404 -32.9075 -4542.53 69.708 -36.3099 62.3207 -4013.98 ENERGY: 1156 3089.3268 4033.0197 5680.7643 12.1680 -108183.2171 4147.2808 0.0000 0.0000 0.0000 -91220.6575 0.0000 -91220.6575 -91220.6575 0.0000 -4330.0868 -4341.0123 369451.9076 -4330.0868 -4341.0123 PRESSURE: 1157 -4523.42 -33.896 -46.324 -33.896 -4589.02 66.8575 -46.324 66.8575 -4021.31 GPRESSURE: 1157 -4508.71 -42.0212 -37.8197 -33.2353 -4574.83 64.2301 -29.2843 66.3798 -4024.45 ENERGY: 1157 3133.5709 4047.9055 5679.9998 12.4692 -108205.4450 4163.3867 0.0000 0.0000 0.0000 -91168.1129 0.0000 -91168.1129 -91168.1129 0.0000 -4377.9181 -4369.3290 369451.9076 -4377.9181 -4369.3290 LINE MINIMIZER BRACKET: DX 0.000773197 0.00154639 DU -0.604252 52.5446 DUDX -12438.6 10671.3 57647 PRESSURE: 1158 -4453.49 -38.0442 -48.8772 -38.0442 -4528.03 62.2336 -48.8772 62.2336 -3992.41 GPRESSURE: 1158 -4457.14 -40.4383 -47.1301 -32.8624 -4535.09 70.7037 -37.7657 61.0889 -4012.24 ENERGY: 1158 3086.3365 4031.9697 5681.0484 12.1092 -108178.2943 4144.2270 0.0000 0.0000 0.0000 -91222.6035 0.0000 -91222.6035 -91222.6035 0.0000 -4324.6458 -4334.8216 369451.9076 -4324.6458 -4334.8216 LINE MINIMIZER BRACKET: DX 0.000412978 0.000360218 DU -2.55024 1.94598 DUDX -12438.6 -122.055 10671.3 PRESSURE: 1159 -4454.29 -37.9415 -48.8491 -37.9415 -4528.63 62.3409 -48.8491 62.3409 -3992.36 GPRESSURE: 1159 -4458.1 -40.46 -46.9965 -32.8616 -4535.81 70.6051 -37.6459 61.2125 -4012.39 ENERGY: 1159 3086.5123 4032.0334 5681.0182 12.1149 -108178.7825 4144.5210 0.0000 0.0000 0.0000 -91222.5827 0.0000 -91222.5827 -91222.5827 0.0000 -4325.0929 -4335.4342 369451.9076 -4325.0929 -4335.4342 LINE MINIMIZER BRACKET: DX 0.000412978 3.60218e-05 DU -2.55024 0.0208133 DUDX -12438.6 -122.055 955.034 PRESSURE: 1160 -4453.58 -38.0342 -48.8648 -38.0342 -4528.08 62.2469 -48.8648 62.2469 -3992.41 GPRESSURE: 1160 -4457.24 -40.441 -47.1079 -32.8626 -4535.15 70.6963 -37.7448 61.1035 -4012.26 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1160 3086.3528 4031.9756 5681.0453 12.1098 -108178.3445 4144.2563 0.0000 0.0000 0.0000 -91222.6046 0.0000 -91222.6046 -91222.6046 0.0000 -4324.6910 -4334.8843 369451.9076 -4324.6910 -4334.8843 LINE MINIMIZER BRACKET: DX 3.60218e-06 3.24196e-05 DU -0.00110201 0.0219153 DUDX -122.055 -14.4123 955.034 LINE MINIMIZER REDUCING GRADIENT FROM 34264.6 TO 34.2646 PRESSURE: 1161 -4450.58 -35.3206 -53.492 -35.3206 -4520.34 57.1652 -53.492 57.1652 -4014.46 GPRESSURE: 1161 -4446.86 -41.2187 -53.3608 -31.2179 -4518.78 62.0763 -40.494 54.6763 -4021.22 ENERGY: 1161 3088.3964 4026.7244 5680.1187 12.0824 -108195.7637 4149.6393 0.0000 0.0000 0.0000 -91238.8025 0.0000 -91238.8025 -91238.8025 0.0000 -4328.4629 -4328.9518 369451.9076 -4328.4629 -4328.9518 PRESSURE: 1162 -4457.97 -32.9235 -58.1851 -32.9235 -4522.24 51.7477 -58.1851 51.7477 -4046.62 GPRESSURE: 1162 -4437.88 -42.0421 -59.6617 -29.5444 -4502.76 53.0579 -43.2353 47.7929 -4031.21 ENERGY: 1162 3105.4902 4026.5256 5679.4594 12.0914 -108213.3746 4156.0800 0.0000 0.0000 0.0000 -91233.7280 0.0000 -91233.7280 -91233.7280 0.0000 -4342.2784 -4323.9497 369451.9076 -4342.2784 -4323.9497 LINE MINIMIZER BRACKET: DX 0.000778689 0.000778689 DU -16.1979 5.0745 DUDX -34264.6 -7195.38 20103.1 PRESSURE: 1163 -4451.49 -34.6485 -54.6716 -34.6485 -4519.91 55.7669 -54.6716 55.7669 -4021.93 GPRESSURE: 1163 -4444.34 -41.421 -54.9622 -30.7737 -4514.54 59.734 -41.1658 52.9027 -4023.74 ENERGY: 1163 3091.4173 4026.1857 5679.9200 12.0812 -108200.3586 4151.2248 0.0000 0.0000 0.0000 -91239.5296 0.0000 -91239.5296 -91239.5296 0.0000 -4331.1093 -4327.5406 369451.9076 -4331.1093 -4327.5406 LINE MINIMIZER BRACKET: DX 0.000204307 0.000574382 DU -0.727036 5.80154 DUDX -7195.38 -57.3923 20103.1 PRESSURE: 1164 -4451.86 -34.4284 -55.01 -34.4284 -4519.94 55.3899 -55.01 55.3899 -4024.14 GPRESSURE: 1164 -4443.63 -41.4426 -55.4164 -30.6124 -4513.39 59.093 -41.3594 52.4185 -4024.45 ENERGY: 1164 3092.4536 4026.0967 5679.8674 12.0814 -108201.6536 4151.6838 0.0000 0.0000 0.0000 -91239.4707 0.0000 -91239.4707 -91239.4707 0.0000 -4331.9786 -4327.1571 369451.9076 -4331.9786 -4327.1571 LINE MINIMIZER BRACKET: DX 0.000204307 5.74382e-05 DU -0.727036 0.0588748 DUDX -7195.38 -57.3923 1952.25 PRESSURE: 1165 -4451.54 -34.6241 -54.7039 -34.6241 -4519.91 55.7381 -54.7039 55.7381 -4022.14 GPRESSURE: 1165 -4444.28 -41.4209 -55.0062 -30.7552 -4514.43 59.6778 -41.1829 52.863 -4023.8 ENERGY: 1165 3091.5172 4026.1756 5679.9147 12.0812 -108200.4892 4151.2704 0.0000 0.0000 0.0000 -91239.5300 0.0000 -91239.5300 -91239.5300 0.0000 -4331.1950 -4327.5037 369451.9076 -4331.1950 -4327.5037 LINE MINIMIZER BRACKET: DX 5.74382e-06 5.16943e-05 DU -0.000475552 0.0593504 DUDX -57.3923 143.431 1952.25 PRESSURE: 1166 -4451.52 -34.6282 -54.6886 -34.6282 -4519.91 55.7451 -54.6886 55.7451 -4022.07 GPRESSURE: 1166 -4444.3 -41.4177 -54.9871 -30.7575 -4514.46 59.6934 -41.1727 52.8733 -4023.78 ENERGY: 1166 3091.4855 4026.1787 5679.9164 12.0812 -108200.4464 4151.2560 0.0000 0.0000 0.0000 -91239.5286 0.0000 -91239.5286 -91239.5286 0.0000 -4331.1663 -4327.5137 369451.9076 -4331.1663 -4327.5137 LINE MINIMIZER BRACKET: DX 1.82085e-06 5.16943e-05 DU -0.00138851 0.0593504 DUDX 79.7337 143.431 1952.25 PRESSURE: 1167 -4451.54 -34.624 -54.7039 -34.624 -4519.91 55.7381 -54.7039 55.7381 -4022.14 GPRESSURE: 1167 -4444.28 -41.4209 -55.0062 -30.7552 -4514.43 59.6779 -41.1829 52.863 -4023.8 ENERGY: 1167 3091.5172 4026.1756 5679.9147 12.0812 -108200.4891 4151.2704 0.0000 0.0000 0.0000 -91239.5300 0.0000 -91239.5300 -91239.5300 0.0000 -4331.1950 -4327.5037 369451.9076 -4331.1950 -4327.5037 LINE MINIMIZER REDUCING GRADIENT FROM 28679.7 TO 28.6797 PRESSURE: 1168 -4466.98 -36.9162 -52.1657 -36.9162 -4530.42 60.4634 -52.1657 60.4634 -4035.17 GPRESSURE: 1168 -4454.28 -43.8015 -55.9584 -33.7142 -4516.23 63.7134 -41.1486 57.4229 -4024.75 ENERGY: 1168 3093.5006 4024.7441 5679.4960 12.1025 -108212.2888 4153.3382 0.0000 0.0000 0.0000 -91249.1074 0.0000 -91249.1074 -91249.1074 0.0000 -4344.1922 -4331.7517 369451.9076 -4344.1922 -4331.7517 PRESSURE: 1169 -4484.96 -39.1202 -49.4434 -39.1202 -4542.99 65.058 -49.4434 65.058 -4050.27 GPRESSURE: 1169 -4464.83 -46.0675 -56.7332 -36.5561 -4518.17 67.5951 -40.9525 61.8095 -4025.89 ENERGY: 1169 3098.7328 4024.3919 5679.1532 12.1305 -108224.1896 4155.6166 0.0000 0.0000 0.0000 -91254.1646 0.0000 -91254.1646 -91254.1646 0.0000 -4359.4081 -4336.2936 369451.9076 -4359.4081 -4336.2936 PRESSURE: 1170 -4527.95 -43.6199 -43.7873 -43.6199 -4574.56 74.1172 -43.7873 74.1172 -4087.03 GPRESSURE: 1170 -4487.05 -50.6151 -58.1144 -42.2393 -4522.74 75.1905 -40.3893 70.3578 -4029.04 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1170 3118.9685 4026.9267 5678.6916 12.2065 -108248.3231 4160.8234 0.0000 0.0000 0.0000 -91250.7065 0.0000 -91250.7065 -91250.7065 0.0000 -4396.5125 -4346.2749 369451.9076 -4396.5125 -4346.2749 LINE MINIMIZER BRACKET: DX 0.000415307 0.000830615 DU -5.05722 3.45807 DUDX -17685.1 -6668 15446.4 PRESSURE: 1171 -4497.22 -40.511 -47.7071 -40.511 -4551.87 67.9132 -47.7071 67.9132 -4060.64 GPRESSURE: 1171 -4471.54 -47.482 -57.1582 -38.3217 -4519.55 70.0064 -40.7717 64.5161 -4026.72 ENERGY: 1171 3103.5720 4024.7120 5678.9795 12.1510 -108231.5989 4157.1259 0.0000 0.0000 0.0000 -91255.0584 0.0000 -91255.0584 -91255.0584 0.0000 -4369.9114 -4339.2680 369451.9076 -4369.9114 -4339.2680 LINE MINIMIZER BRACKET: DX 0.000255674 0.000574941 DU -0.893854 4.35192 DUDX -6668 127.103 15446.4 PRESSURE: 1172 -4495.95 -40.3659 -47.8895 -40.3659 -4550.95 67.6363 -47.8895 67.6363 -4059.57 GPRESSURE: 1172 -4470.85 -47.3368 -57.1253 -38.1393 -4519.42 69.7748 -40.7974 64.2537 -4026.64 ENERGY: 1172 3103.0325 4024.6616 5678.9956 12.1489 -108230.8588 4156.9713 0.0000 0.0000 0.0000 -91255.0489 0.0000 -91255.0489 -91255.0489 0.0000 -4368.8260 -4338.9686 369451.9076 -4368.8260 -4338.9686 LINE MINIMIZER BRACKET: DX 2.55674e-05 0.000574941 DU -0.0094983 4.35192 DUDX -552.921 127.103 15446.4 PRESSURE: 1173 -4497.06 -40.4904 -47.728 -40.4904 -4551.75 67.8827 -47.728 67.8827 -4060.51 GPRESSURE: 1173 -4471.45 -47.4614 -57.1514 -38.2964 -4519.53 69.982 -40.7723 64.4876 -4026.71 ENERGY: 1173 3103.5025 4024.7054 5678.9816 12.1507 -108231.5067 4157.1062 0.0000 0.0000 0.0000 -91255.0603 0.0000 -91255.0603 -91255.0603 0.0000 -4369.7750 -4339.2324 369451.9076 -4369.7750 -4339.2324 LINE MINIMIZER BRACKET: DX 2.23086e-05 3.2588e-06 DU -0.0113738 0.00187549 DUDX -552.921 40.4242 127.103 PRESSURE: 1174 -4496.94 -40.4728 -47.7474 -40.4728 -4551.67 67.8534 -47.7474 67.8534 -4060.41 GPRESSURE: 1174 -4471.39 -47.4438 -57.152 -38.2755 -4519.52 69.9563 -40.7782 64.4595 -4026.7 ENERGY: 1174 3103.4551 4024.7009 5678.9830 12.1506 -108231.4362 4157.0927 0.0000 0.0000 0.0000 -91255.0540 0.0000 -91255.0540 -91255.0540 0.0000 -4369.6737 -4339.2000 369451.9076 -4369.6737 -4339.2000 LINE MINIMIZER BRACKET: DX 2.23086e-06 3.2588e-06 DU -0.00628178 0.00187549 DUDX -18.9293 40.4242 127.103 LINE MINIMIZER REDUCING GRADIENT FROM 30619.2 TO 30.6192 PRESSURE: 1175 -4482.4 -36.9975 -46.2098 -36.9975 -4547.36 68.6841 -46.2098 68.6841 -4056.06 GPRESSURE: 1175 -4460.12 -42.5673 -56.379 -35.4002 -4515.95 69.722 -40.4399 64.8964 -4021.15 ENERGY: 1175 3101.5331 4022.3411 5678.6064 12.2039 -108238.1996 4158.4171 0.0000 0.0000 0.0000 -91265.0979 0.0000 -91265.0979 -91265.0979 0.0000 -4361.9394 -4332.4082 369451.9076 -4361.9394 -4332.4082 PRESSURE: 1176 -4469.99 -33.4639 -44.5247 -33.4639 -4545.17 69.3639 -44.5247 69.3639 -4053.63 GPRESSURE: 1176 -4449.04 -37.5987 -55.4311 -32.4315 -4512.46 69.3423 -39.9249 65.173 -4015.64 ENERGY: 1176 3102.6477 4020.8956 5678.2654 12.2657 -108244.9105 4159.9667 0.0000 0.0000 0.0000 -91270.8694 0.0000 -91270.8694 -91270.8694 0.0000 -4356.2617 -4325.7104 369451.9076 -4356.2617 -4325.7104 PRESSURE: 1177 -4452.02 -26.5686 -41.0249 -26.5686 -4547.25 70.6555 -41.0249 70.6555 -4054.89 GPRESSURE: 1177 -4427.76 -27.7225 -53.3292 -26.5292 -4505.9 68.5475 -38.6799 65.6369 -4005.04 ENERGY: 1177 3113.9788 4020.7405 5677.6897 12.4147 -108258.4877 4163.7600 0.0000 0.0000 0.0000 -91269.9041 0.0000 -91269.9041 -91269.9041 0.0000 -4351.3873 -4312.9006 369451.9076 -4351.3873 -4312.9006 LINE MINIMIZER BRACKET: DX 0.00039287 0.000785741 DU -5.77148 0.965319 DUDX -20010 -9403.13 11825.6 PRESSURE: 1178 -4460.97 -30.4122 -43.0022 -30.4122 -4544.98 69.9568 -43.0022 69.9568 -4053.2 GPRESSURE: 1178 -4439.53 -33.2503 -54.5405 -29.8362 -4509.44 69.0082 -39.4099 65.4039 -4010.9 ENERGY: 1178 3106.1621 4020.3776 5677.9933 12.3274 -108250.8962 4161.5285 0.0000 0.0000 0.0000 -91272.5072 0.0000 -91272.5072 -91272.5072 0.0000 -4353.0490 -4319.9576 369451.9076 -4353.0490 -4319.9576 LINE MINIMIZER BRACKET: DX 0.000347472 0.000438269 DU -1.63785 2.60317 DUDX -9403.13 -19.8004 11825.6 LINE MINIMIZER REDUCING GRADIENT FROM 34041.1 TO 34.0411 PRESSURE: 1179 -4455.11 -31.85 -41.353 -31.85 -4532.87 67.9783 -41.353 67.9783 -4042.23 GPRESSURE: 1179 -4443.5 -33.3972 -52.7584 -30.969 -4507.82 66.2698 -38.0769 62.8436 -4012.08 ENERGY: 1179 3101.2276 4017.5519 5677.5497 12.3179 -108254.9348 4163.2290 0.0000 0.0000 0.0000 -91283.0586 0.0000 -91283.0586 -91283.0586 0.0000 -4343.4030 -4321.1335 369451.9076 -4343.4030 -4321.1335 PRESSURE: 1180 -4451.6 -33.3693 -39.6391 -33.3693 -4523.07 65.7566 -39.6391 65.7566 -4033.77 GPRESSURE: 1180 -4447.67 -33.6305 -50.977 -32.1809 -4506.29 63.3128 -36.7431 60.0678 -4013.55 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1180 3099.0319 4015.6375 5677.1577 12.3111 -108259.1082 4165.1920 0.0000 0.0000 0.0000 -91289.7781 0.0000 -91289.7781 -91289.7781 0.0000 -4336.1451 -4322.5028 369451.9076 -4336.1451 -4322.5028 PRESSURE: 1181 -4451.63 -36.2685 -35.7898 -36.2685 -4510.15 61.2413 -35.7898 61.2413 -4023.44 GPRESSURE: 1181 -4456.59 -33.9524 -47.1814 -34.4292 -4503.22 57.4267 -33.8593 54.5129 -4016.45 ENERGY: 1181 3102.8605 4014.5427 5676.5274 12.3052 -108267.5075 4169.9316 0.0000 0.0000 0.0000 -91291.3402 0.0000 -91291.3402 -91291.3402 0.0000 -4328.4034 -4325.4208 369451.9076 -4328.4034 -4325.4208 PRESSURE: 1182 -4479.59 -41.7846 -26.8481 -41.7846 -4511.54 51.061 -26.8481 51.061 -4030.52 GPRESSURE: 1182 -4476.41 -34.2418 -39.088 -38.4342 -4497.76 44.9015 -27.6645 42.5371 -4023.29 ENERGY: 1182 3143.5118 4023.2979 5675.8737 12.3251 -108285.1893 4182.8761 0.0000 0.0000 0.0000 -91247.3047 0.0000 -91247.3047 -91247.3047 0.0000 -4340.5492 -4332.4846 369451.9076 -4340.5492 -4332.4846 LINE MINIMIZER BRACKET: DX 0.000734784 0.00146957 DU -1.56205 44.0355 DUDX -12807.7 8505.18 51575.6 PRESSURE: 1183 -4450.56 -35.1554 -37.3719 -35.1554 -4514.32 63.1336 -37.3719 63.1336 -4026.53 GPRESSURE: 1183 -4453.01 -33.869 -48.7111 -33.5823 -4504.52 59.8541 -35.0211 56.8076 -4015.32 ENERGY: 1183 3100.0131 4014.5431 5676.7550 12.3063 -108264.1902 4167.9030 0.0000 0.0000 0.0000 -91292.6697 0.0000 -91292.6697 -91292.6697 0.0000 -4330.4715 -4324.2815 369451.9076 -4330.4715 -4324.2815 LINE MINIMIZER BRACKET: DX 0.000440858 0.000293925 DU -2.89163 1.32958 DUDX -12807.7 -32.917 8505.18 LINE MINIMIZER REDUCING GRADIENT FROM 29287.9 TO 29.2879 PRESSURE: 1184 -4433.58 -36.7723 -40.9348 -36.7723 -4492.99 67.188 -40.9348 67.188 -4025.27 GPRESSURE: 1184 -4440.43 -33.901 -54.7755 -35.1052 -4485.65 66.4065 -42.3254 61.6029 -4015.73 ENERGY: 1184 3099.8604 4012.5195 5676.0046 12.2230 -108278.8629 4170.7753 0.0000 0.0000 0.0000 -91307.4800 0.0000 -91307.4800 -91307.4800 0.0000 -4317.2791 -4313.9348 369451.9076 -4317.2791 -4313.9348 PRESSURE: 1185 -4424.98 -38.4302 -44.274 -38.4302 -4479.84 71.5304 -44.274 71.5304 -4032.84 GPRESSURE: 1185 -4428.79 -33.9596 -60.6656 -36.6447 -4467.22 73.1612 -49.4826 66.5485 -4017.48 ENERGY: 1185 3110.9574 4014.1704 5675.4822 12.1708 -108293.9747 4174.6501 0.0000 0.0000 0.0000 -91306.5438 0.0000 -91306.5438 -91306.5438 0.0000 -4312.5544 -4304.4939 369451.9076 -4312.5544 -4304.4939 LINE MINIMIZER BRACKET: DX 0.000780566 0.000780566 DU -14.8103 0.936243 DUDX -29287.9 -8897.34 11545.9 PRESSURE: 1186 -4428.81 -37.5259 -42.4458 -37.5259 -4486.16 69.1005 -42.4458 69.1005 -4027.66 GPRESSURE: 1186 -4435.24 -33.9565 -57.4072 -35.8146 -4477.44 69.3919 -45.5056 63.7979 -4016.48 ENERGY: 1186 3103.3646 4012.7933 5675.7457 12.1962 -108285.5190 4172.3565 0.0000 0.0000 0.0000 -91309.0626 0.0000 -91309.0626 -91309.0626 0.0000 -4314.2103 -4309.7202 369451.9076 -4314.2103 -4309.7202 LINE MINIMIZER BRACKET: DX 0.000343919 0.000436646 DU -1.58254 2.51879 DUDX -8897.34 102.353 11545.9 PRESSURE: 1187 -4429.24 -37.4501 -42.2831 -37.4501 -4486.74 68.908 -42.2831 68.908 -4027.35 GPRESSURE: 1187 -4435.78 -33.9504 -57.1313 -35.7417 -4478.23 69.095 -45.1743 63.5777 -4016.4 ENERGY: 1187 3102.9160 4012.7338 5675.7696 12.1986 -108284.8526 4172.1895 0.0000 0.0000 0.0000 -91309.0451 0.0000 -91309.0451 -91309.0451 0.0000 -4314.4466 -4310.1375 369451.9076 -4314.4466 -4310.1375 LINE MINIMIZER BRACKET: DX 3.43919e-05 0.000436646 DU -0.0174795 2.51879 DUDX -797.995 102.353 11545.9 PRESSURE: 1188 -4428.86 -37.5208 -42.4277 -37.5208 -4486.21 69.0891 -42.4277 69.0891 -4027.63 GPRESSURE: 1188 -4435.3 -33.9584 -57.3781 -35.8099 -4477.51 69.3698 -45.4708 63.784 -4016.47 ENERGY: 1188 3103.3188 4012.7871 5675.7481 12.1964 -108285.4503 4172.3397 0.0000 0.0000 0.0000 -91309.0602 0.0000 -91309.0602 -91309.0602 0.0000 -4314.2310 -4309.7594 369451.9076 -4314.2310 -4309.7594 LINE MINIMIZER BRACKET: DX 3.43919e-06 0.000436646 DU -0.00237319 2.51879 DUDX 12.2702 102.353 11545.9 PRESSURE: 1189 -4428.81 -37.5259 -42.4458 -37.5259 -4486.16 69.1005 -42.4458 69.1005 -4027.66 GPRESSURE: 1189 -4435.24 -33.9565 -57.4072 -35.8146 -4477.44 69.3919 -45.5056 63.7979 -4016.48 ENERGY: 1189 3103.3646 4012.7933 5675.7457 12.1962 -108285.5190 4172.3565 0.0000 0.0000 0.0000 -91309.0626 0.0000 -91309.0626 -91309.0626 0.0000 -4314.2103 -4309.7202 369451.9076 -4314.2103 -4309.7202 LINE MINIMIZER REDUCING GRADIENT FROM 33953.5 TO 33.9535 PRESSURE: 1190 -4439.91 -38.9891 -44.0883 -38.9891 -4495.73 66.07 -44.0883 66.07 -4035.04 GPRESSURE: 1190 -4442.33 -34.4595 -57.3514 -37.9735 -4482.65 67.4341 -45.8414 60.1573 -4019.35 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1190 3102.2500 4014.1134 5675.4512 12.2068 -108297.2979 4174.1298 0.0000 0.0000 0.0000 -91319.1467 0.0000 -91319.1467 -91319.1467 0.0000 -4323.5627 -4314.7757 369451.9076 -4323.5627 -4314.7757 PRESSURE: 1191 -4453.08 -40.461 -45.6538 -40.461 -4507.55 62.9824 -45.6538 62.9824 -4044.73 GPRESSURE: 1191 -4449.38 -34.9478 -57.212 -40.1282 -4487.82 65.4041 -46.0894 56.4304 -4022.41 ENERGY: 1191 3103.8437 4016.4363 5675.2044 12.2247 -108309.0556 4176.1763 0.0000 0.0000 0.0000 -91325.1702 0.0000 -91325.1702 -91325.1702 0.0000 -4335.1173 -4319.8678 369451.9076 -4335.1173 -4319.8678 PRESSURE: 1192 -4486.13 -43.458 -48.6629 -43.458 -4537.89 56.632 -48.6629 56.632 -4071.04 GPRESSURE: 1192 -4463.87 -35.8586 -56.7942 -44.4312 -4498.04 61.0818 -46.4461 48.7204 -4029.16 ENERGY: 1192 3115.1178 4024.1179 5674.8569 12.2824 -108332.7078 4181.1144 0.0000 0.0000 0.0000 -91325.2184 0.0000 -91325.2184 -91325.2184 0.0000 -4365.0193 -4330.3587 369451.9076 -4365.0193 -4330.3587 PRESSURE: 1193 -4579.26 -49.672 -54.5767 -49.672 -4626.55 43.4182 -54.5767 43.4182 -4151.79 GPRESSURE: 1193 -4494.52 -37.3249 -55.7784 -52.863 -4519.35 51.6963 -46.9988 32.4891 -4045.33 ENERGY: 1193 3169.8592 4051.8020 5674.7677 12.4892 -108381.2416 4194.5793 0.0000 0.0000 0.0000 -91277.7441 0.0000 -91277.7441 -91277.7441 0.0000 -4452.5337 -4353.0650 369451.9076 -4452.5337 -4353.0650 LINE MINIMIZER BRACKET: DX 0.000708913 0.00141783 DU -0.0481561 47.4742 DUDX -11570.6 10868.9 56132.9 PRESSURE: 1194 -4468.61 -41.9184 -47.1565 -41.9184 -4521.64 59.7902 -47.1565 59.7902 -4056.79 GPRESSURE: 1194 -4456.63 -35.3793 -56.9942 -42.2576 -4492.93 63.2413 -46.2601 52.5672 -4025.68 ENERGY: 1194 3108.1708 4019.7928 5675.0049 12.2500 -108320.9161 4178.5175 0.0000 0.0000 0.0000 -91327.1800 0.0000 -91327.1800 -91327.1800 0.0000 -4349.0141 -4325.0793 369451.9076 -4349.0141 -4325.0793 LINE MINIMIZER BRACKET: DX 0.000356658 0.000352255 DU -2.00983 1.96168 DUDX -11570.6 -291.188 10868.9 PRESSURE: 1195 -4470.27 -42.0657 -47.3229 -42.0657 -4523.15 59.4618 -47.3229 59.4618 -4058.1 GPRESSURE: 1195 -4457.35 -35.4215 -56.9918 -42.4694 -4493.43 63.0139 -46.2946 52.1713 -4026.02 ENERGY: 1195 3108.7460 4020.1801 5674.9879 12.2529 -108322.0875 4178.7644 0.0000 0.0000 0.0000 -91327.1561 0.0000 -91327.1561 -91327.1561 0.0000 -4350.5082 -4325.5972 369451.9076 -4350.5082 -4325.5972 LINE MINIMIZER BRACKET: DX 0.000356658 3.52255e-05 DU -2.00983 0.0239038 DUDX -11570.6 -291.188 823.552 PRESSURE: 1196 -4468.87 -41.9346 -47.1742 -41.9346 -4521.88 59.7434 -47.1742 59.7434 -4056.99 GPRESSURE: 1196 -4456.74 -35.3798 -56.9868 -42.2829 -4493.01 63.21 -46.2579 52.5103 -4025.74 ENERGY: 1196 3108.2555 4019.8503 5675.0024 12.2504 -108321.0992 4178.5544 0.0000 0.0000 0.0000 -91327.1862 0.0000 -91327.1862 -91327.1862 0.0000 -4349.2445 -4325.1646 369451.9076 -4349.2445 -4325.1646 LINE MINIMIZER BRACKET: DX 5.28843e-06 2.99371e-05 DU -0.00616913 0.0300729 DUDX -291.188 -123.802 823.552 PRESSURE: 1197 -4469.01 -41.9435 -47.1915 -41.9435 -4522 59.7176 -47.1915 59.7176 -4057.09 GPRESSURE: 1197 -4456.81 -35.38 -56.9898 -42.2974 -4493.05 63.1922 -46.2638 52.4785 -4025.76 ENERGY: 1197 3108.3037 4019.8830 5675.0009 12.2507 -108321.1953 4178.5753 0.0000 0.0000 0.0000 -91327.1818 0.0000 -91327.1818 -91327.1818 0.0000 -4349.3673 -4325.2050 369451.9076 -4349.3673 -4325.2050 LINE MINIMIZER BRACKET: DX 5.28843e-06 2.99371e-06 DU -0.00616913 0.00438647 DUDX -291.188 -123.802 -29.1827 PRESSURE: 1198 -4468.87 -41.9346 -47.1742 -41.9346 -4521.88 59.7434 -47.1742 59.7434 -4056.99 GPRESSURE: 1198 -4456.74 -35.3798 -56.9868 -42.2828 -4493.01 63.21 -46.2579 52.5103 -4025.74 ENERGY: 1198 3108.2555 4019.8503 5675.0024 12.2504 -108321.0992 4178.5544 0.0000 0.0000 0.0000 -91327.1862 0.0000 -91327.1862 -91327.1862 0.0000 -4349.2445 -4325.1646 369451.9076 -4349.2445 -4325.1646 LINE MINIMIZER REDUCING GRADIENT FROM 28881.6 TO 28.8816 PRESSURE: 1199 -4473.92 -38.4392 -51.9993 -38.4392 -4522.94 58.9804 -51.9993 58.9804 -4050.91 GPRESSURE: 1199 -4461.42 -32.6069 -55.3741 -40.8245 -4499.63 64.2003 -46.4641 54.0813 -4034.08 ENERGY: 1199 3102.3502 4022.8162 5674.4439 12.3026 -108335.5064 4181.4653 0.0000 0.0000 0.0000 -91342.1281 0.0000 -91342.1281 -91342.1281 0.0000 -4349.2545 -4331.7096 369451.9076 -4349.2545 -4331.7096 PRESSURE: 1200 -4486.88 -34.9536 -56.6542 -34.9536 -4531.8 58.1442 -56.6542 58.1442 -4052.5 GPRESSURE: 1200 -4466.61 -29.6024 -53.4781 -39.1396 -4506.5 65.1524 -46.4625 55.6075 -4042.85 TIMING: 1200 CPU: 14.0678, 0.011137/step Wall: 14.0678, 0.011137/step, 0.00866211 hours remaining, 3732.484375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1200 3106.4241 4028.9884 5674.0044 12.3676 -108350.2560 4185.3045 0.0000 0.0000 0.0000 -91343.1671 0.0000 -91343.1671 -91343.1671 0.0000 -4357.0596 -4338.6560 369451.9076 -4357.0596 -4338.6560 PRESSURE: 1201 -4536.35 -28.251 -65.7547 -28.251 -4572.23 56.2973 -65.7547 56.2973 -4078.13 GPRESSURE: 1201 -4478.12 -23.0228 -49.0763 -35.2101 -4520.48 66.9788 -46.1365 58.6077 -4061.08 ENERGY: 1201 3144.8143 4050.8640 5673.4756 12.5366 -108380.4344 4195.9364 0.0000 0.0000 0.0000 -91302.8075 0.0000 -91302.8075 -91302.8075 0.0000 -4395.5690 -4353.2273 369451.9076 -4395.5690 -4353.2273 LINE MINIMIZER BRACKET: DX 0.000761602 0.0015232 DU -1.03893 40.3596 DUDX -10575.6 7828.64 45066.8 PRESSURE: 1202 -4480.35 -36.3915 -54.7057 -36.3915 -4527.09 58.467 -54.7057 58.467 -4050.88 GPRESSURE: 1202 -4464.3 -30.8678 -54.3348 -39.8425 -4503.55 64.7121 -46.5021 54.9238 -4039.06 ENERGY: 1202 3103.4654 4025.9696 5674.1771 12.3384 -108343.9199 4183.5538 0.0000 0.0000 0.0000 -91344.4156 0.0000 -91344.4156 -91344.4156 0.0000 -4352.7708 -4335.6371 369451.9076 -4352.7708 -4335.6371 LINE MINIMIZER BRACKET: DX 0.000437309 0.000324293 DU -2.28751 1.24858 DUDX -10575.6 -21.3376 7828.64 LINE MINIMIZER REDUCING GRADIENT FROM 23592.8 TO 23.5928 PRESSURE: 1203 -4470.22 -37.6815 -54.0118 -37.6815 -4506.45 55.7126 -54.0118 55.7126 -4041.91 GPRESSURE: 1203 -4470.08 -34.0013 -52.3887 -39.1228 -4501.89 65.3497 -48.9391 54.0008 -4041.14 ENERGY: 1203 3095.5927 4027.2693 5673.3743 12.3015 -108350.9368 4185.1871 0.0000 0.0000 0.0000 -91357.2119 0.0000 -91357.2119 -91357.2119 0.0000 -4339.5278 -4337.7056 369451.9076 -4339.5278 -4337.7056 PRESSURE: 1204 -4466.32 -39.2405 -53.141 -39.2405 -4492.36 52.6571 -53.141 52.6571 -4039.32 GPRESSURE: 1204 -4476.25 -37.1223 -50.1607 -38.3595 -4500.76 65.8233 -51.1382 52.9169 -4043.72 ENERGY: 1204 3096.9269 4031.8071 5672.7099 12.2884 -108358.0511 4187.5246 0.0000 0.0000 0.0000 -91356.7941 0.0000 -91356.7941 -91356.7941 0.0000 -4332.6673 -4340.2433 369451.9076 -4332.6673 -4340.2433 LINE MINIMIZER BRACKET: DX 0.000819975 0.000819975 DU -12.7962 0.417744 DUDX -23592.8 -7638.77 8370.11 PRESSURE: 1205 -4467.63 -38.3554 -53.6074 -38.3554 -4499.06 54.3021 -53.6074 54.3021 -4039.93 GPRESSURE: 1205 -4472.94 -35.44 -51.3593 -38.7494 -4501.32 65.576 -49.9815 53.4984 -4042.32 ENERGY: 1205 3095.0694 4028.9942 5673.0455 12.2924 -108354.2794 4186.1936 0.0000 0.0000 0.0000 -91358.6842 0.0000 -91358.6842 -91358.6842 0.0000 -4335.5394 -4338.8581 369451.9076 -4335.5394 -4338.8581 LINE MINIMIZER BRACKET: DX 0.000384353 0.000435621 DU -1.47235 1.89009 DUDX -7638.77 -142.807 8370.11 PRESSURE: 1206 -4467.44 -38.446 -53.5578 -38.446 -4498.31 54.1418 -53.5578 54.1418 -4039.78 GPRESSURE: 1206 -4473.29 -35.6121 -51.2396 -38.7166 -4501.26 65.6028 -50.0956 53.4429 -4042.45 ENERGY: 1206 3095.1379 4029.2346 5673.0102 12.2917 -108354.6632 4186.3176 0.0000 0.0000 0.0000 -91358.6713 0.0000 -91358.6713 -91358.6713 0.0000 -4335.1794 -4338.9987 369451.9076 -4335.1794 -4338.9987 LINE MINIMIZER BRACKET: DX 0.000384353 4.35621e-05 DU -1.47235 0.0129232 DUDX -7638.77 -142.807 707.644 PRESSURE: 1207 -4467.6 -38.3708 -53.5993 -38.3708 -4498.94 54.2656 -53.5993 54.2656 -4039.91 GPRESSURE: 1207 -4473 -35.4678 -51.3398 -38.7452 -4501.32 65.5698 -50.0003 53.4789 -4042.34 ENERGY: 1207 3095.0787 4029.0327 5673.0398 12.2923 -108354.3469 4186.2136 0.0000 0.0000 0.0000 -91358.6898 0.0000 -91358.6898 -91358.6898 0.0000 -4335.4851 -4338.8867 369451.9076 -4335.4851 -4338.8867 LINE MINIMIZER BRACKET: DX 7.07788e-06 3.64843e-05 DU -0.00560808 0.0185312 DUDX -142.807 -4.70598 707.644 LINE MINIMIZER REDUCING GRADIENT FROM 23634.2 TO 23.6342 PRESSURE: 1208 -4464.95 -44.5044 -59.5182 -44.5044 -4500.21 56.6957 -59.5182 56.6957 -4041.51 GPRESSURE: 1208 -4472.6 -40.7204 -55.6281 -43.0777 -4504.14 67.5651 -55.1366 55.928 -4042.76 ENERGY: 1208 3093.6886 4029.7884 5672.7066 12.3173 -108361.1220 4186.3246 0.0000 0.0000 0.0000 -91366.2964 0.0000 -91366.2964 -91366.2964 0.0000 -4335.5582 -4339.8363 369451.9076 -4335.5582 -4339.8363 PRESSURE: 1209 -4464.06 -50.6488 -65.4604 -50.6488 -4503.18 59.0097 -65.4604 59.0097 -4044.7 GPRESSURE: 1209 -4472.52 -45.9347 -59.9576 -47.3728 -4507.15 69.4544 -60.3135 58.2837 -4043.41 ENERGY: 1209 3094.8446 4031.2910 5672.4216 12.3482 -108367.9684 4186.6065 0.0000 0.0000 0.0000 -91370.4565 0.0000 -91370.4565 -91370.4565 0.0000 -4337.3143 -4341.0285 369451.9076 -4337.3143 -4341.0285 PRESSURE: 1210 -4467.56 -63.1491 -76.9655 -63.1491 -4514.32 63.5872 -76.9655 63.5872 -4056.1 GPRESSURE: 1210 -4473.33 -56.404 -68.2661 -56.0121 -4513.82 73.2101 -70.3522 62.9849 -4045.6 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1210 3104.8138 4036.5284 5671.9974 12.4274 -108381.9964 4187.6939 0.0000 0.0000 0.0000 -91368.5356 0.0000 -91368.5356 -91368.5356 0.0000 -4345.9933 -4344.2503 369451.9076 -4345.9933 -4344.2503 LINE MINIMIZER BRACKET: DX 0.000398795 0.000797589 DU -4.16013 1.92097 DUDX -14930.6 -6214.98 11262.3 PRESSURE: 1211 -4464.52 -55.1198 -69.6994 -55.1198 -4506.39 60.6575 -69.6994 60.6575 -4048.12 GPRESSURE: 1211 -4472.68 -49.6998 -63.0389 -50.4768 -4509.45 70.806 -64.0119 59.9686 -4044.14 ENERGY: 1211 3097.2590 4032.8358 5672.2463 12.3740 -108373.0002 4186.9171 0.0000 0.0000 0.0000 -91371.3680 0.0000 -91371.3680 -91371.3680 0.0000 -4339.6781 -4342.0910 369451.9076 -4339.6781 -4342.0910 LINE MINIMIZER BRACKET: DX 0.000287414 0.000510175 DU -0.911486 2.83246 DUDX -6214.98 75.0564 11262.3 PRESSURE: 1212 -4464.4 -54.6787 -69.2631 -54.6787 -4506.02 60.4811 -69.2631 60.4811 -4047.75 GPRESSURE: 1212 -4472.62 -49.3294 -62.7182 -50.1746 -4509.21 70.6595 -63.6288 59.7885 -4044.07 ENERGY: 1212 3096.9579 4032.6639 5672.2627 12.3713 -108372.4844 4186.8819 0.0000 0.0000 0.0000 -91371.3467 0.0000 -91371.3467 -91371.3467 0.0000 -4339.3911 -4341.9678 369451.9076 -4339.3911 -4341.9678 LINE MINIMIZER BRACKET: DX 2.87414e-05 0.000510175 DU -0.0213766 2.83246 DUDX -554.345 75.0564 11262.3 PRESSURE: 1213 -4464.51 -55.0773 -69.6544 -55.0773 -4506.35 60.6392 -69.6544 60.6392 -4048.08 GPRESSURE: 1213 -4472.67 -49.6642 -63.0054 -50.448 -4509.42 70.7907 -63.9722 59.9497 -4044.14 ENERGY: 1213 3097.2283 4032.8184 5672.2479 12.3738 -108372.9481 4186.9135 0.0000 0.0000 0.0000 -91371.3662 0.0000 -91371.3662 -91371.3662 0.0000 -4339.6485 -4342.0784 369451.9076 -4339.6485 -4342.0784 LINE MINIMIZER BRACKET: DX 2.87414e-06 0.000510175 DU -0.00182585 2.83246 DUDX 12.1329 75.0564 11262.3 PRESSURE: 1214 -4464.52 -55.1198 -69.6994 -55.1198 -4506.39 60.6575 -69.6994 60.6575 -4048.12 GPRESSURE: 1214 -4472.68 -49.6998 -63.0389 -50.4768 -4509.45 70.806 -64.0119 59.9686 -4044.14 ENERGY: 1214 3097.2590 4032.8358 5672.2463 12.3740 -108373.0002 4186.9171 0.0000 0.0000 0.0000 -91371.3680 0.0000 -91371.3680 -91371.3680 0.0000 -4339.6781 -4342.0910 369451.9076 -4339.6781 -4342.0910 LINE MINIMIZER REDUCING GRADIENT FROM 31092.9 TO 31.0929 PRESSURE: 1215 -4473.3 -53.6944 -68.1944 -53.6944 -4513.87 57.9351 -68.1944 57.9351 -4052.18 GPRESSURE: 1215 -4475.69 -47.3834 -61.0611 -47.9118 -4512.07 66.8774 -60.9866 58.3917 -4045.3 ENERGY: 1215 3097.9082 4032.9269 5672.0528 12.4228 -108382.7283 4186.9851 0.0000 0.0000 0.0000 -91380.4325 0.0000 -91380.4325 -91380.4325 0.0000 -4346.4482 -4344.3535 369451.9076 -4346.4482 -4344.3535 PRESSURE: 1216 -4484.27 -52.3304 -66.6445 -52.3304 -4523.46 55.1903 -66.6445 55.1903 -4058.29 GPRESSURE: 1216 -4479.01 -45.1084 -59.0589 -45.3836 -4514.89 62.9244 -57.9172 56.7864 -4046.62 ENERGY: 1216 3100.7513 4033.8410 5671.9187 12.4764 -108392.5966 4187.2825 0.0000 0.0000 0.0000 -91386.3267 0.0000 -91386.3267 -91386.3267 0.0000 -4355.3409 -4346.8388 369451.9076 -4355.3409 -4346.8388 PRESSURE: 1217 -4512.18 -49.821 -63.5521 -49.821 -4548.46 49.5319 -63.5521 49.5319 -4076.41 GPRESSURE: 1217 -4485.95 -40.7112 -55.0911 -40.4628 -4520.59 54.8262 -51.8332 53.4094 -4049.43 ENERGY: 1217 3113.0395 4038.1401 5671.8250 12.5979 -108412.3097 4188.5828 0.0000 0.0000 0.0000 -91388.1245 0.0000 -91388.1245 -91388.1245 0.0000 -4379.0142 -4351.9891 369451.9076 -4379.0142 -4351.9891 PRESSURE: 1218 -4592.89 -45.8011 -56.8257 -45.8011 -4622.23 37.7733 -56.8257 37.7733 -4136.82 GPRESSURE: 1218 -4502.01 -32.6401 -46.7882 -31.2896 -4532.77 38.0679 -39.2189 46.1509 -4056.33 ENERGY: 1218 3164.2471 4056.6318 5672.3027 12.8979 -108452.4460 4194.1497 0.0000 0.0000 0.0000 -91352.2168 0.0000 -91352.2168 -91352.2168 0.0000 -4450.6442 -4363.7070 369451.9076 -4450.6442 -4363.7070 LINE MINIMIZER BRACKET: DX 0.000684578 0.00136916 DU -1.79784 35.9077 DUDX -12117.2 6965.98 45610.9 PRESSURE: 1219 -4501.08 -50.6689 -64.6841 -50.6689 -4538.45 51.6159 -64.6841 51.6159 -4068.84 GPRESSURE: 1219 -4483.33 -42.2538 -56.5366 -42.2021 -4518.48 57.8024 -54.0468 54.6612 -4048.3 ENERGY: 1219 3107.5575 4036.1979 5671.8325 12.5516 -108405.1024 4188.0002 0.0000 0.0000 0.0000 -91388.9627 0.0000 -91388.9627 -91388.9627 0.0000 -4369.4564 -4350.0374 369451.9076 -4369.4564 -4350.0374 LINE MINIMIZER BRACKET: DX 0.000436003 0.000248575 DU -2.63603 0.838195 DUDX -12117.2 22.2669 6965.98 LINE MINIMIZER REDUCING GRADIENT FROM 30340.3 TO 30.3403 PRESSURE: 1220 -4504.35 -50.985 -59.8012 -50.985 -4533.69 53.4902 -59.8012 53.4902 -4070.19 GPRESSURE: 1220 -4482.71 -47.2748 -57.3719 -43.2087 -4517.92 59.9809 -53.5745 59.5913 -4053.95 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1220 3106.4323 4031.7799 5671.4832 12.5056 -108414.0146 4187.7490 0.0000 0.0000 0.0000 -91404.0645 0.0000 -91404.0645 -91404.0645 0.0000 -4369.4067 -4351.5299 369451.9076 -4369.4067 -4351.5299 PRESSURE: 1221 -4515.62 -51.4436 -54.5169 -51.4436 -4536.66 55.281 -54.5169 55.281 -4079.06 GPRESSURE: 1221 -4482.58 -52.283 -57.8683 -44.2054 -4517.41 62.0669 -52.7522 64.4596 -4059.68 ENERGY: 1221 3113.6043 4030.0269 5671.2515 12.4807 -108423.1526 4188.4503 0.0000 0.0000 0.0000 -91407.3389 0.0000 -91407.3389 -91407.3389 0.0000 -4377.1130 -4353.2263 369451.9076 -4377.1130 -4353.2263 PRESSURE: 1222 -4561.48 -53.3958 -42.7934 -53.3958 -4566.19 58.6812 -42.7934 58.6812 -4120.24 GPRESSURE: 1222 -4483.07 -62.8253 -57.9084 -46.7303 -4516.93 65.9108 -50.1109 74.0205 -4072.17 ENERGY: 1222 3152.8575 4034.5653 5671.1513 12.4945 -108442.4107 4192.8748 0.0000 0.0000 0.0000 -91378.4673 0.0000 -91378.4673 -91378.4673 0.0000 -4415.9727 -4357.3918 369451.9076 -4415.9727 -4357.3918 LINE MINIMIZER BRACKET: DX 0.000690144 0.00138029 DU -3.27438 28.8716 DUDX -13310.2 3778.22 38270.2 PRESSURE: 1223 -4512.45 -51.3473 -55.708 -51.3473 -4535.42 54.8796 -55.708 54.8796 -4076.49 GPRESSURE: 1223 -4482.59 -51.1924 -57.7722 -44.0008 -4517.61 61.6024 -52.95 63.3728 -4058.45 ENERGY: 1223 3111.2992 4030.1850 5671.2926 12.4844 -108421.1551 4188.2108 0.0000 0.0000 0.0000 -91407.6832 0.0000 -91407.6832 -91407.6832 0.0000 -4374.7871 -4352.8850 369451.9076 -4374.7871 -4352.8850 LINE MINIMIZER BRACKET: DX 0.00053717 0.000152975 DU -3.61866 0.344276 DUDX -13310.2 -16.5778 3778.22 LINE MINIMIZER REDUCING GRADIENT FROM 26151.6 TO 26.1516 PRESSURE: 1224 -4489.49 -53.7514 -56.9693 -53.7514 -4513.78 59.5158 -56.9693 59.5158 -4062.62 GPRESSURE: 1224 -4476.94 -53.4 -61.0221 -44.1988 -4515.83 62.7127 -57.8478 64.47 -4056.5 ENERGY: 1224 3103.6698 4023.6314 5670.7165 12.4646 -108419.6157 4187.9351 0.0000 0.0000 0.0000 -91421.1983 0.0000 -91421.1983 -91421.1983 0.0000 -4355.2973 -4349.7571 369451.9076 -4355.2973 -4349.7571 PRESSURE: 1225 -4473.2 -56.1314 -57.7674 -56.1314 -4498.98 63.8387 -57.7674 63.8387 -4055.53 GPRESSURE: 1225 -4471.58 -55.4123 -63.8814 -44.2231 -4514.31 63.5669 -62.3386 65.3075 -4055.07 ENERGY: 1225 3104.1008 4019.6088 5670.2405 12.4597 -108418.3159 4188.4709 0.0000 0.0000 0.0000 -91423.4352 0.0000 -91423.4352 -91423.4352 0.0000 -4342.5707 -4346.9859 369451.9076 -4342.5707 -4346.9859 PRESSURE: 1226 -4460.88 -61.18 -58.3606 -61.18 -4489.45 71.8159 -58.3606 71.8159 -4062.17 GPRESSURE: 1226 -4462.02 -59.1492 -68.7914 -44.1217 -4511.64 64.7307 -70.4663 66.4116 -4054.25 ENERGY: 1226 3129.1370 4019.1863 5669.5908 12.4954 -108416.6284 4192.1022 0.0000 0.0000 0.0000 -91394.1167 0.0000 -91394.1167 -91394.1167 0.0000 -4337.5018 -4342.6364 369451.9076 -4337.5018 -4342.6364 LINE MINIMIZER BRACKET: DX 0.000731315 0.00146263 DU -2.23682 29.3185 DUDX -10770.4 4640.49 35657.5 PRESSURE: 1227 -4477.33 -55.465 -57.5596 -55.465 -4502.8 62.5796 -57.5596 62.5796 -4056.92 GPRESSURE: 1227 -4473.09 -54.8731 -63.0458 -44.2823 -4514.82 63.3469 -61.0122 65.0981 -4055.41 ENERGY: 1227 3103.1230 4020.5542 5670.3734 12.4596 -108418.6677 4188.2223 0.0000 0.0000 0.0000 -91423.9353 0.0000 -91423.9353 -91423.9353 0.0000 -4345.6801 -4347.7701 369451.9076 -4345.6801 -4347.7701 LINE MINIMIZER BRACKET: DX 0.000510922 0.000220393 DU -2.73692 0.500105 DUDX -10770.4 -8.3483 4640.49 LINE MINIMIZER REDUCING GRADIENT FROM 30019.9 TO 30.0199 PRESSURE: 1228 -4490 -57.0035 -53.6682 -57.0035 -4513.6 62.5485 -53.6682 62.5485 -4064.29 GPRESSURE: 1228 -4485.17 -52.6014 -58.0665 -42.8743 -4523.21 57.0125 -57.3692 59.0137 -4059.81 ENERGY: 1228 3101.3941 4016.5449 5669.7715 12.5437 -108425.7643 4187.8393 0.0000 0.0000 0.0000 -91437.6708 0.0000 -91437.6708 -91437.6708 0.0000 -4355.9611 -4356.0658 369451.9076 -4355.9611 -4356.0658 PRESSURE: 1229 -4510.11 -58.6219 -49.6509 -58.6219 -4531.86 62.4646 -49.6509 62.4646 -4079.24 GPRESSURE: 1229 -4497.73 -50.4155 -52.9817 -41.5577 -4531.75 50.552 -53.6229 52.7863 -4064.59 ENERGY: 1229 3108.7416 4015.7966 5669.3452 12.6525 -108432.9955 4188.3749 0.0000 0.0000 0.0000 -91438.0847 0.0000 -91438.0847 -91438.0847 0.0000 -4373.7402 -4364.6892 369451.9076 -4373.7402 -4364.6892 PRESSURE: 1230 -4573.38 -61.5332 -40.7407 -61.5332 -4591.45 62.1682 -40.7407 62.1682 -4132.49 GPRESSURE: 1230 -4524.86 -45.7128 -42.0177 -38.6195 -4549.84 37.2131 -45.3157 39.8185 -4075.78 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1230 3150.7484 4024.1943 5669.0192 12.9424 -108448.6177 4192.3714 0.0000 0.0000 0.0000 -91399.3419 0.0000 -91399.3419 -91399.3419 0.0000 -4432.4428 -4383.4941 369451.9076 -4432.4428 -4383.4941 LINE MINIMIZER BRACKET: DX 0.00067032 0.00134064 DU -0.41383 38.7428 DUDX -10486.2 9152.5 48896 PRESSURE: 1231 -4499.8 -57.8466 -51.5803 -57.8466 -4522.39 62.4972 -51.5803 62.4972 -4071.24 GPRESSURE: 1231 -4491.82 -51.4223 -55.4058 -42.1601 -4527.74 53.5856 -55.4196 55.7092 -4062.26 ENERGY: 1231 3104.1696 4015.7393 5669.5230 12.5985 -108429.5851 4188.0071 0.0000 0.0000 0.0000 -91439.5476 0.0000 -91439.5476 -91439.5476 0.0000 -4364.4741 -4360.6059 369451.9076 -4364.4741 -4360.6059 LINE MINIMIZER BRACKET: DX 0.000356339 0.000313981 DU -1.87679 1.46296 DUDX -10486.2 -61.2206 9152.5 PRESSURE: 1232 -4500.75 -57.932 -51.3804 -57.932 -4523.25 62.4964 -51.3804 62.4964 -4071.95 GPRESSURE: 1232 -4492.4 -51.3285 -55.1544 -42.1083 -4528.13 53.2845 -55.2318 55.4205 -4062.48 ENERGY: 1232 3104.5371 4015.7126 5669.5035 12.6037 -108429.9168 4188.0346 0.0000 0.0000 0.0000 -91439.5253 0.0000 -91439.5253 -91439.5253 0.0000 -4365.3185 -4361.0030 369451.9076 -4365.3185 -4361.0030 LINE MINIMIZER BRACKET: DX 0.000356339 3.13981e-05 DU -1.87679 0.0222951 DUDX -10486.2 -61.2206 859.004 PRESSURE: 1233 -4499.89 -57.8608 -51.5603 -57.8608 -4522.48 62.4922 -51.5603 62.4922 -4071.32 GPRESSURE: 1233 -4491.88 -51.4184 -55.3806 -42.1603 -4527.78 53.551 -55.4006 55.6756 -4062.29 ENERGY: 1233 3104.2054 4015.7363 5669.5210 12.5990 -108429.6226 4188.0098 0.0000 0.0000 0.0000 -91439.5510 0.0000 -91439.5510 -91439.5510 0.0000 -4364.5623 -4360.6503 369451.9076 -4364.5623 -4360.6503 LINE MINIMIZER BRACKET: DX 3.13981e-06 2.82583e-05 DU -0.00339535 0.0256904 DUDX -61.2206 30.7504 859.004 PRESSURE: 1234 -4499.88 -57.86 -51.5626 -57.86 -4522.47 62.4933 -51.5626 62.4933 -4071.31 GPRESSURE: 1234 -4491.87 -51.4193 -55.3834 -42.1607 -4527.78 53.555 -55.403 55.6796 -4062.29 ENERGY: 1234 3104.2019 4015.7366 5669.5212 12.5990 -108429.6192 4188.0095 0.0000 0.0000 0.0000 -91439.5510 0.0000 -91439.5510 -91439.5510 0.0000 -4364.5537 -4360.6461 369451.9076 -4364.5537 -4360.6461 LINE MINIMIZER BRACKET: DX 2.82583e-06 3.13981e-07 DU -0.00339818 2.824e-06 DUDX -61.2206 21.5776 30.7504 LINE MINIMIZER REDUCING GRADIENT FROM 26007.6 TO 26.0076 PRESSURE: 1235 -4510.47 -60.4651 -53.7537 -60.4651 -4553.14 68.512 -53.7537 68.512 -4087.72 GPRESSURE: 1235 -4484 -56.1891 -57.1074 -47.9095 -4538.55 57.2749 -56.8345 61.6533 -4064.37 ENERGY: 1235 3110.3207 4014.8668 5668.8745 12.5458 -108446.1197 4187.7402 0.0000 0.0000 0.0000 -91451.7717 0.0000 -91451.7717 -91451.7717 0.0000 -4383.7787 -4362.3066 369451.9076 -4383.7787 -4362.3066 PRESSURE: 1236 -4527.98 -62.8179 -55.8528 -62.8179 -4590.6 74.7132 -55.8528 74.7132 -4111.09 GPRESSURE: 1236 -4476.84 -60.8082 -58.6631 -53.4836 -4549.74 61.0111 -58.0647 67.601 -4066.88 ENERGY: 1236 3125.2846 4017.0321 5668.4057 12.5052 -108462.9648 4188.2661 0.0000 0.0000 0.0000 -91451.4710 0.0000 -91451.4710 -91451.4710 0.0000 -4409.8886 -4364.4888 369451.9076 -4409.8886 -4364.4888 LINE MINIMIZER BRACKET: DX 0.000711694 0.000711694 DU -12.2207 0.300695 DUDX -26007.6 -8413.81 9259.6 PRESSURE: 1237 -4517.93 -61.625 -54.7712 -61.625 -4570.17 71.3845 -54.7712 71.3845 -4097.96 GPRESSURE: 1237 -4480.49 -58.4192 -57.8741 -50.5951 -4543.86 58.997 -57.4453 64.4323 -4065.49 ENERGY: 1237 3116.3403 4015.5188 5668.6291 12.5249 -108454.0959 4187.8896 0.0000 0.0000 0.0000 -91453.1932 0.0000 -91453.1932 -91453.1932 0.0000 -4395.3514 -4363.2819 369451.9076 -4395.3514 -4363.2819 LINE MINIMIZER BRACKET: DX 0.000338832 0.000372862 DU -1.42145 1.72214 DUDX -8413.81 -11.7444 9259.6 LINE MINIMIZER REDUCING GRADIENT FROM 22991.5 TO 22.9915 PRESSURE: 1238 -4521.03 -56.7527 -53.2713 -56.7527 -4575.45 70.6223 -53.2713 70.6223 -4095.75 GPRESSURE: 1238 -4485.24 -55.4045 -56.7827 -47.7868 -4549.05 59.5427 -56.4297 66.1352 -4064.76 ENERGY: 1238 3114.4498 4015.9220 5668.3133 12.5369 -108459.1484 4187.4397 0.0000 0.0000 0.0000 -91460.4867 0.0000 -91460.4867 -91460.4867 0.0000 -4397.4097 -4366.3498 369451.9076 -4397.4097 -4366.3498 PRESSURE: 1239 -4525.68 -51.8939 -51.7315 -51.8939 -4582.22 69.795 -51.7315 69.795 -4095.08 GPRESSURE: 1239 -4490.22 -52.3986 -55.6663 -44.9844 -4554.34 60.0326 -55.3796 67.7765 -4064.21 ENERGY: 1239 3114.2914 4016.9294 5668.0342 12.5536 -108464.3247 4187.1531 0.0000 0.0000 0.0000 -91465.3630 0.0000 -91465.3630 -91465.3630 0.0000 -4400.9948 -4369.5891 369451.9076 -4400.9948 -4369.5891 PRESSURE: 1240 -4539.04 -42.1122 -48.3487 -42.1122 -4600.07 67.8893 -48.3487 67.8893 -4098.05 GPRESSURE: 1240 -4500.26 -46.3227 -53.158 -39.2903 -4565.04 60.7677 -52.9801 70.8282 -4063.32 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1240 3119.1826 4020.7587 5667.5852 12.6011 -108474.7104 4187.0809 0.0000 0.0000 0.0000 -91467.5018 0.0000 -91467.5018 -91467.5018 0.0000 -4412.3835 -4376.2090 369451.9076 -4412.3835 -4376.2090 PRESSURE: 1241 -4582.41 -22.3255 -40.2539 -22.3255 -4653.22 63.3608 -40.2539 63.3608 -4122.18 GPRESSURE: 1241 -4521.11 -33.8483 -46.9212 -27.55 -4587.17 61.5071 -46.9596 76.2169 -4063.41 ENERGY: 1241 3149.9306 4035.6851 5667.1153 12.7527 -108496.2226 4189.0260 0.0000 0.0000 0.0000 -91441.7129 0.0000 -91441.7129 -91441.7129 0.0000 -4452.6047 -4390.5637 369451.9076 -4452.6047 -4390.5637 LINE MINIMIZER BRACKET: DX 0.000741879 0.00148376 DU -2.13883 25.789 DUDX -9655.98 3744.38 30821.8 PRESSURE: 1242 -4534.73 -44.876 -49.3537 -44.876 -4594.42 68.4492 -49.3537 68.4492 -4096.64 GPRESSURE: 1242 -4497.44 -48.042 -53.91 -40.9018 -4561.98 60.5796 -53.7008 69.9869 -4063.56 ENERGY: 1242 3117.0959 4019.4316 5667.6974 12.5858 -108471.7751 4187.0327 0.0000 0.0000 0.0000 -91467.9318 0.0000 -91467.9318 -91467.9318 0.0000 -4408.6002 -4374.3248 369451.9076 -4408.6002 -4374.3248 LINE MINIMIZER BRACKET: DX 0.000532303 0.000209576 DU -2.56879 0.429961 DUDX -9655.98 -49.313 3744.38 PRESSURE: 1243 -4535.15 -44.6012 -49.2551 -44.6012 -4594.92 68.3989 -49.2551 68.3989 -4096.73 GPRESSURE: 1243 -4497.72 -47.8718 -53.8358 -40.7431 -4562.24 60.6038 -53.6309 70.0757 -4063.51 ENERGY: 1243 3117.2796 4019.5556 5667.6856 12.5872 -108472.0468 4187.0351 0.0000 0.0000 0.0000 -91467.9036 0.0000 -91467.9036 -91467.9036 0.0000 -4408.9356 -4374.4900 369451.9076 -4408.9356 -4374.4900 LINE MINIMIZER BRACKET: DX 0.000532303 2.09576e-05 DU -2.56879 0.0281508 DUDX -9655.98 -49.313 329.615 PRESSURE: 1244 -4534.77 -44.8493 -49.345 -44.8493 -4594.47 68.4418 -49.345 68.4418 -4096.65 GPRESSURE: 1244 -4497.46 -48.0262 -53.904 -40.8871 -4562 60.5795 -53.6947 69.9937 -4063.55 ENERGY: 1244 3117.1140 4019.4439 5667.6962 12.5859 -108471.7975 4187.0329 0.0000 0.0000 0.0000 -91467.9245 0.0000 -91467.9245 -91467.9245 0.0000 -4408.6285 -4374.3364 369451.9076 -4408.6285 -4374.3364 LINE MINIMIZER BRACKET: DX 0.000532303 2.09576e-06 DU -2.56879 0.00726519 DUDX -9655.98 -49.313 -11.3825 PRESSURE: 1245 -4534.73 -44.876 -49.3536 -44.876 -4594.42 68.4492 -49.3536 68.4492 -4096.64 GPRESSURE: 1245 -4497.44 -48.0421 -53.91 -40.9018 -4561.98 60.5796 -53.7008 69.9869 -4063.56 ENERGY: 1245 3117.0959 4019.4316 5667.6974 12.5858 -108471.7752 4187.0327 0.0000 0.0000 0.0000 -91467.9318 0.0000 -91467.9318 -91467.9318 0.0000 -4408.6002 -4374.3248 369451.9076 -4408.6002 -4374.3248 LINE MINIMIZER REDUCING GRADIENT FROM 28226.4 TO 28.2264 PRESSURE: 1246 -4509.44 -50.6809 -54.1558 -50.6809 -4575.88 70.8721 -54.1558 70.8721 -4089.31 GPRESSURE: 1246 -4492.41 -52.5052 -57.0313 -46.0946 -4558.12 61.782 -57.4245 73.6954 -4073.47 ENERGY: 1246 3108.3028 4021.9047 5667.1876 12.7005 -108476.6006 4186.1061 0.0000 0.0000 0.0000 -91480.3988 0.0000 -91480.3988 -91480.3988 0.0000 -4391.5449 -4374.6656 369451.9076 -4391.5449 -4374.6656 PRESSURE: 1247 -4491.47 -56.4426 -58.634 -56.4426 -4564.27 73.4189 -58.634 73.4189 -4089.02 GPRESSURE: 1247 -4488.19 -56.9786 -59.7802 -51.2878 -4554.43 63.0449 -60.7489 77.4414 -4083.65 ENERGY: 1247 3108.1932 4027.0511 5666.7958 12.8261 -108481.7480 4186.0398 0.0000 0.0000 0.0000 -91480.8421 0.0000 -91480.8421 -91480.8421 0.0000 -4381.5865 -4375.4247 369451.9076 -4381.5865 -4375.4247 PRESSURE: 1248 -4477.17 -67.4134 -66.8835 -67.4134 -4562.07 78.519 -66.8835 78.519 -4109.41 GPRESSURE: 1248 -4481.77 -65.475 -64.3909 -61.1862 -4547.75 65.3807 -66.4646 84.6665 -4104.74 ENERGY: 1248 3134.2065 4045.2771 5666.3693 13.1100 -108493.0590 4188.6556 0.0000 0.0000 0.0000 -91445.4405 0.0000 -91445.4405 -91445.4405 0.0000 -4382.8812 -4378.0881 369451.9076 -4382.8812 -4378.0881 LINE MINIMIZER BRACKET: DX 0.000658829 0.00131766 DU -0.44328 35.4016 DUDX -10002.6 8294.56 45242.7 PRESSURE: 1249 -4498.8 -53.8108 -56.6095 -53.8108 -4568.82 72.219 -56.6095 72.219 -4088.3 GPRESSURE: 1249 -4489.97 -54.9388 -58.5622 -48.9136 -4556.16 62.4462 -59.2685 75.6936 -4078.93 ENERGY: 1249 3107.1623 4024.3401 5666.9623 12.7667 -108479.3233 4185.9611 0.0000 0.0000 0.0000 -91482.1309 0.0000 -91482.1309 -91482.1309 0.0000 -4385.3077 -4375.0196 369451.9076 -4385.3077 -4375.0196 LINE MINIMIZER BRACKET: DX 0.000354131 0.000304699 DU -1.73207 1.28879 DUDX -10002.6 -178.658 8294.56 WRITING COORDINATES TO DCD FILE AT STEP 1250 WRITING COORDINATES TO RESTART FILE AT STEP 1250 FINISHED WRITING RESTART COORDINATES The last position output (seq=1250) takes 0.012 seconds, 3744.484 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 1250 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=1250) takes 0.003 seconds, 3744.484 MB of memory in use PRESSURE: 1250 -4498 -54.0823 -56.8089 -54.0823 -4568.33 72.3413 -56.8089 72.3413 -4088.31 GPRESSURE: 1250 -4489.78 -55.1517 -58.6825 -49.1585 -4556.01 62.5081 -59.4142 75.8715 -4079.4 TIMING: 1250 CPU: 14.6393, 0.011429/step Wall: 14.6393, 0.011429/step, 0.0087305 hours remaining, 3744.484375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1250 3107.1816 4024.5856 5666.9445 12.7725 -108479.5734 4185.9604 0.0000 0.0000 0.0000 -91482.1288 0.0000 -91482.1288 -91482.1288 0.0000 -4384.8787 -4375.0675 369451.9076 -4384.8787 -4375.0675 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1250 LINE MINIMIZER BRACKET: DX 0.000354131 3.04699e-05 DU -1.73207 0.00205274 DUDX -10002.6 -178.658 667.879 PRESSURE: 1251 -4498.5 -53.9096 -56.6844 -53.9096 -4568.64 72.265 -56.6844 72.265 -4088.29 GPRESSURE: 1251 -4489.89 -55.016 -58.6081 -49.0029 -4556.1 62.4709 -59.3235 75.7602 -4079.1 ENERGY: 1251 3107.1671 4024.4286 5666.9558 12.7688 -108479.4088 4185.9606 0.0000 0.0000 0.0000 -91482.1279 0.0000 -91482.1279 -91482.1279 0.0000 -4385.1447 -4375.0318 369451.9076 -4385.1447 -4375.0318 LINE MINIMIZER BRACKET: DX 0.000354131 1.10632e-05 DU -1.73207 0.00299782 DUDX -10002.6 -178.658 128.743 PRESSURE: 1252 -4498.74 -53.8295 -56.6246 -53.8295 -4568.78 72.2325 -56.6246 72.2325 -4088.29 GPRESSURE: 1252 -4489.95 -54.9531 -58.5711 -48.9305 -4556.14 62.4554 -59.2796 75.7114 -4078.95 ENERGY: 1252 3107.1631 4024.3576 5666.9610 12.7671 -108479.3327 4185.9610 0.0000 0.0000 0.0000 -91482.1229 0.0000 -91482.1229 -91482.1229 0.0000 -4385.2672 -4375.0141 369451.9076 -4385.2672 -4375.0141 LINE MINIMIZER BRACKET: DX 0.000354131 2.19794e-06 DU -1.73207 0.00793571 DUDX -10002.6 -178.658 -117.634 PRESSURE: 1253 -4498.8 -53.8108 -56.6095 -53.8108 -4568.82 72.219 -56.6095 72.219 -4088.3 GPRESSURE: 1253 -4489.97 -54.9388 -58.5622 -48.9136 -4556.16 62.4462 -59.2685 75.6936 -4078.93 ENERGY: 1253 3107.1623 4024.3401 5666.9623 12.7667 -108479.3233 4185.9611 0.0000 0.0000 0.0000 -91482.1309 0.0000 -91482.1309 -91482.1309 0.0000 -4385.3077 -4375.0196 369451.9076 -4385.3077 -4375.0196 LINE MINIMIZER REDUCING GRADIENT FROM 23217.2 TO 23.2172 PRESSURE: 1254 -4497.56 -54.8581 -52.0864 -54.8581 -4568.1 72.0092 -52.0864 72.0092 -4087.31 GPRESSURE: 1254 -4500.04 -55.6798 -51.358 -50.0585 -4563.81 61.1345 -53.6208 74.9161 -4087.12 ENERGY: 1254 3103.6814 4026.3104 5666.4082 12.7732 -108488.9855 4185.9106 0.0000 0.0000 0.0000 -91493.9017 0.0000 -91493.9017 -91493.9017 0.0000 -4384.3192 -4383.6550 369451.9076 -4384.3192 -4383.6550 PRESSURE: 1255 -4502.14 -56.031 -47.1951 -56.031 -4573.19 71.6591 -47.1951 71.6591 -4092.28 GPRESSURE: 1255 -4510.44 -56.5099 -43.9223 -51.3042 -4571.7 59.6561 -47.7243 74.0068 -4095.74 ENERGY: 1255 3107.2375 4030.4616 5665.9618 12.7983 -108498.8841 4186.6064 0.0000 0.0000 0.0000 -91495.8184 0.0000 -91495.8184 -91495.8184 0.0000 -4389.2017 -4392.6263 369451.9076 -4389.2017 -4392.6263 PRESSURE: 1256 -4529.03 -58.6997 -36.085 -58.6997 -4600.78 70.961 -36.085 70.961 -4120.48 GPRESSURE: 1256 -4532.44 -58.3232 -28.1149 -54.0245 -4588.07 56.6131 -34.8961 72.1984 -4114.67 ENERGY: 1256 3135.5767 4045.2888 5665.4006 12.9052 -108519.6621 4190.3648 0.0000 0.0000 0.0000 -91470.1262 0.0000 -91470.1262 -91470.1262 0.0000 -4416.7622 -4411.7275 369451.9076 -4416.7622 -4411.7275 LINE MINIMIZER BRACKET: DX 0.000720704 0.00144141 DU -1.91673 25.6923 DUDX -9617.63 4045.08 31644.2 PRESSURE: 1257 -4500.07 -55.6377 -48.7031 -55.6377 -4571.04 71.7451 -48.7031 71.7451 -4090.17 GPRESSURE: 1257 -4507.19 -56.2211 -46.1855 -50.8878 -4569.29 60.0888 -49.5246 74.2634 -4093.11 ENERGY: 1257 3105.4222 4028.9799 5666.0850 12.7888 -108495.8538 4186.3161 0.0000 0.0000 0.0000 -91496.2618 0.0000 -91496.2618 -91496.2618 0.0000 -4387.0917 -4389.8655 369451.9076 -4387.0917 -4389.8655 LINE MINIMIZER BRACKET: DX 0.000503293 0.000217411 DU -2.36015 0.443425 DUDX -9617.63 -84.6591 4045.08 PRESSURE: 1258 -4500.25 -55.6736 -48.5514 -55.6736 -4571.2 71.7241 -48.5514 71.7241 -4090.35 GPRESSURE: 1258 -4507.51 -56.2474 -45.9571 -50.9257 -4569.5 60.0333 -49.3433 74.2262 -4093.37 ENERGY: 1258 3105.5748 4029.1192 5666.0723 12.7897 -108496.1444 4186.3420 0.0000 0.0000 0.0000 -91496.2465 0.0000 -91496.2465 -91496.2465 0.0000 -4387.2667 -4390.1278 369451.9076 -4387.2667 -4390.1278 LINE MINIMIZER BRACKET: DX 0.000503293 2.17411e-05 DU -2.36015 0.015316 DUDX -9617.63 -84.6591 328.036 PRESSURE: 1259 -4500.08 -55.6386 -48.6872 -55.6386 -4571.05 71.7423 -48.6872 71.7423 -4090.19 GPRESSURE: 1259 -4507.22 -56.221 -46.1618 -50.8882 -4569.31 60.0827 -49.5058 74.259 -4093.14 ENERGY: 1259 3105.4372 4028.9937 5666.0837 12.7889 -108495.8816 4186.3187 0.0000 0.0000 0.0000 -91496.2595 0.0000 -91496.2595 -91496.2595 0.0000 -4387.1076 -4389.8903 369451.9076 -4387.1076 -4389.8903 LINE MINIMIZER BRACKET: DX 0.000503293 2.17411e-06 DU -2.36015 0.00237552 DUDX -9617.63 -84.6591 -43.3946 PRESSURE: 1260 -4500.07 -55.6377 -48.7031 -55.6377 -4571.04 71.7451 -48.7031 71.7451 -4090.17 GPRESSURE: 1260 -4507.19 -56.2211 -46.1855 -50.8878 -4569.29 60.0889 -49.5245 74.2634 -4093.11 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1260 3105.4222 4028.9799 5666.0850 12.7888 -108495.8539 4186.3161 0.0000 0.0000 0.0000 -91496.2619 0.0000 -91496.2619 -91496.2619 0.0000 -4387.0917 -4389.8655 369451.9076 -4387.0917 -4389.8655 LINE MINIMIZER REDUCING GRADIENT FROM 32595.6 TO 32.5956 PRESSURE: 1261 -4507.25 -48.7045 -55.1592 -48.7045 -4576.47 74.0569 -55.1592 74.0569 -4097.74 GPRESSURE: 1261 -4505.68 -54.9148 -51.3386 -50.5693 -4569.32 65.9725 -57.6971 77.1293 -4091.65 ENERGY: 1261 3106.6157 4030.7782 5665.5132 12.8463 -108512.4332 4186.7578 0.0000 0.0000 0.0000 -91509.9221 0.0000 -91509.9221 -91509.9221 0.0000 -4393.8174 -4388.8828 369451.9076 -4393.8174 -4388.8828 PRESSURE: 1262 -4522.52 -41.6914 -61.1744 -41.6914 -4589.76 76.326 -61.1744 76.326 -4113.63 GPRESSURE: 1262 -4504.68 -53.4554 -56.1637 -50.104 -4569.34 71.7027 -65.5358 79.8643 -4090.91 ENERGY: 1262 3115.7133 4035.3669 5665.1284 12.9301 -108529.4771 4188.2367 0.0000 0.0000 0.0000 -91512.1016 0.0000 -91512.1016 -91512.1016 0.0000 -4408.6358 -4388.3119 369451.9076 -4408.6358 -4388.3119 PRESSURE: 1263 -4577.15 -27.6783 -72.4558 -27.6783 -4640.37 80.8683 -72.4558 80.8683 -4169.67 GPRESSURE: 1263 -4504.03 -50.2968 -65.3813 -48.9432 -4569.78 82.797 -80.6949 85.1307 -4090.87 ENERGY: 1263 3157.8059 4052.9506 5664.8896 13.1777 -108564.9771 4194.5150 0.0000 0.0000 0.0000 -91481.6384 0.0000 -91481.6384 -91481.6384 0.0000 -4462.3982 -4388.2275 369451.9076 -4462.3982 -4388.2275 LINE MINIMIZER BRACKET: DX 0.000597519 0.00119504 DU -2.17959 30.4633 DUDX -13319.6 6081.52 45459 PRESSURE: 1264 -4516.94 -43.8738 -59.3574 -43.8738 -4584.75 75.6437 -59.3574 75.6437 -4107.88 GPRESSURE: 1264 -4505 -53.9078 -54.7032 -50.245 -4569.31 69.9495 -63.1418 79.0451 -4091.18 ENERGY: 1264 3112.0189 4033.6325 5665.2290 12.9011 -108524.1487 4187.6602 0.0000 0.0000 0.0000 -91512.7071 0.0000 -91512.7071 -91512.7071 0.0000 -4403.1882 -4388.4978 369451.9076 -4403.1882 -4388.4978 LINE MINIMIZER BRACKET: DX 0.000410772 0.000186747 DU -2.78505 0.605466 DUDX -13319.6 1.19381 6081.52 LINE MINIMIZER REDUCING GRADIENT FROM 25396.7 TO 25.3967 PRESSURE: 1265 -4518.56 -43.5048 -60.4479 -43.5048 -4580.64 73.9233 -60.4479 73.9233 -4111.72 GPRESSURE: 1265 -4503.22 -56.449 -56.823 -55.0365 -4570.71 70.1982 -65.5735 77.8473 -4094.01 ENERGY: 1265 3109.5358 4033.3497 5664.7093 12.9313 -108534.3558 4188.6340 0.0000 0.0000 0.0000 -91525.1957 0.0000 -91525.1957 -91525.1957 0.0000 -4403.6372 -4389.3149 369451.9076 -4403.6372 -4389.3149 PRESSURE: 1266 -4526.2 -43.1913 -61.4964 -43.1913 -4582.78 72.4893 -61.4964 72.4893 -4121.8 GPRESSURE: 1266 -4501.44 -58.8696 -58.8792 -59.6831 -4572.09 70.5301 -67.9392 76.8009 -4097.01 ENERGY: 1266 3113.6754 4035.2632 5664.2903 12.9685 -108544.7427 4190.4126 0.0000 0.0000 0.0000 -91528.1326 0.0000 -91528.1326 -91528.1326 0.0000 -4410.2602 -4390.1811 369451.9076 -4410.2602 -4390.1811 PRESSURE: 1267 -4560.39 -42.8324 -63.6177 -42.8324 -4606.65 70.1935 -63.6177 70.1935 -4160.41 GPRESSURE: 1267 -4498.78 -63.4648 -62.8854 -68.6336 -4575.58 71.1776 -72.6299 74.8604 -4103.12 ENERGY: 1267 3141.8487 4045.7008 5663.7529 13.0633 -108566.6143 4196.5463 0.0000 0.0000 0.0000 -91505.7023 0.0000 -91505.7023 -91505.7023 0.0000 -4442.4860 -4392.4914 369451.9076 -4442.4860 -4392.4914 LINE MINIMIZER BRACKET: DX 0.000672392 0.00134478 DU -2.93697 22.4304 DUDX -11418 2616.53 30961 PRESSURE: 1268 -4524.33 -43.261 -61.3077 -43.261 -4581.89 72.7618 -61.3077 72.7618 -4119.46 GPRESSURE: 1268 -4501.8 -58.4397 -58.5057 -58.8372 -4571.82 70.4866 -67.5037 77.0122 -4096.45 ENERGY: 1268 3112.3960 4034.7374 5664.3612 12.9610 -108542.7922 4190.0164 0.0000 0.0000 0.0000 -91528.3202 0.0000 -91528.3202 -91528.3202 0.0000 -4408.5602 -4390.0251 369451.9076 -4408.5602 -4390.0251 LINE MINIMIZER BRACKET: DX 0.000546446 0.000125946 DU -3.12455 0.187574 DUDX -11418 -17.7476 2616.53 LINE MINIMIZER REDUCING GRADIENT FROM 23919.3 TO 23.9193 PRESSURE: 1269 -4510.34 -44.7183 -56.2404 -44.7183 -4563.25 76.7807 -56.2404 76.7807 -4109.49 GPRESSURE: 1269 -4502.17 -55.4434 -53.9176 -55.1039 -4570.15 71.7106 -62.6853 80.3653 -4102.2 ENERGY: 1269 3106.7816 4030.0131 5663.6976 12.9019 -108544.1562 4190.9619 0.0000 0.0000 0.0000 -91539.8001 0.0000 -91539.8001 -91539.8001 0.0000 -4394.3594 -4391.5052 369451.9076 -4394.3594 -4391.5052 PRESSURE: 1270 -4502.32 -46.0081 -51.1822 -46.0081 -4550.52 80.7977 -51.1822 80.7977 -4105.46 GPRESSURE: 1270 -4503.05 -52.2839 -49.4056 -51.1983 -4568.66 72.7548 -57.9636 83.5392 -4108.31 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1270 3107.8230 4027.7373 5663.1426 12.8608 -108545.8056 4192.6120 0.0000 0.0000 0.0000 -91541.6299 0.0000 -91541.6299 -91541.6299 0.0000 -4386.1022 -4393.3387 369451.9076 -4386.1022 -4393.3387 PRESSURE: 1271 -4503.71 -47.6077 -40.6614 -47.6077 -4542.74 89.5928 -40.6614 89.5928 -4115.11 GPRESSURE: 1271 -4505.77 -45.0052 -40.1906 -42.3592 -4566.1 75.0158 -48.3657 90.1519 -4121.57 ENERGY: 1271 3129.8322 4030.5791 5662.3559 12.8346 -108549.8553 4198.1592 0.0000 0.0000 0.0000 -91516.0943 0.0000 -91516.0943 -91516.0943 0.0000 -4387.1885 -4397.8134 369451.9076 -4387.1885 -4397.8134 LINE MINIMIZER BRACKET: DX 0.000679504 0.00135901 DU -1.82981 25.5356 DUDX -9751.15 4452.18 33043.4 PRESSURE: 1272 -4504.28 -45.6726 -52.7338 -45.6726 -4553.84 79.5417 -52.7338 79.5417 -4106.08 GPRESSURE: 1272 -4502.82 -53.3346 -50.7795 -52.4845 -4569.1 72.4432 -59.4003 82.5678 -4106.36 ENERGY: 1272 3106.7858 4028.1831 5663.3039 12.8717 -108545.2882 4192.0204 0.0000 0.0000 0.0000 -91542.1234 0.0000 -91542.1234 -91542.1234 0.0000 -4388.0674 -4392.7606 369451.9076 -4388.0674 -4392.7606 LINE MINIMIZER BRACKET: DX 0.0004678 0.000211705 DU -2.32328 0.493465 DUDX -9751.15 21.9228 4452.18 LINE MINIMIZER REDUCING GRADIENT FROM 21424.3 TO 21.4243 PRESSURE: 1273 -4495.72 -52.5813 -56.9148 -52.5813 -4551.34 81.5643 -56.9148 81.5643 -4103.73 GPRESSURE: 1273 -4497.22 -58.0801 -55.0256 -53.4938 -4565.7 75.8568 -63.4422 84.7291 -4106.26 ENERGY: 1273 3106.6338 4023.6712 5662.7374 12.8350 -108551.1804 4193.2636 0.0000 0.0000 0.0000 -91552.0395 0.0000 -91552.0395 -91552.0395 0.0000 -4383.5980 -4389.7264 369451.9076 -4383.5980 -4389.7264 PRESSURE: 1274 -4493.05 -59.5548 -60.6446 -59.5548 -4554.25 83.5216 -60.6446 83.5216 -4106.87 GPRESSURE: 1274 -4492.46 -62.7324 -58.8427 -54.4242 -4562.75 79.1708 -67.0809 86.8295 -4106.68 ENERGY: 1274 3113.8360 4021.5048 5662.2661 12.8196 -108557.4296 4195.1344 0.0000 0.0000 0.0000 -91551.8687 0.0000 -91551.8687 -91551.8687 0.0000 -4384.7241 -4387.2951 369451.9076 -4384.7241 -4387.2951 LINE MINIMIZER BRACKET: DX 0.000705553 0.000705553 DU -9.91614 0.170787 DUDX -21424.3 -7011.63 7447.6 PRESSURE: 1275 -4493.66 -55.9323 -58.7798 -55.9323 -4552.04 82.5584 -58.7798 82.5584 -4104.55 GPRESSURE: 1275 -4494.78 -60.3257 -56.9291 -53.942 -4564.19 77.5102 -65.2605 85.7945 -4106.39 ENERGY: 1275 3109.1964 4022.3308 5662.4978 12.8249 -108554.1296 4194.0876 0.0000 0.0000 0.0000 -91553.1921 0.0000 -91553.1921 -91553.1921 0.0000 -4383.4172 -4388.4505 369451.9076 -4383.4172 -4388.4505 LINE MINIMIZER BRACKET: DX 0.000341004 0.000364549 DU -1.15258 1.32336 DUDX -7011.63 -30.461 7447.6 PRESSURE: 1276 -4493.53 -56.3011 -58.9554 -56.3011 -4552.19 82.66 -58.9554 82.66 -4104.7 GPRESSURE: 1276 -4494.54 -60.5749 -57.1102 -53.9983 -4564.03 77.6809 -65.4307 85.9032 -4106.39 ENERGY: 1276 3109.5720 4022.2200 5662.4734 12.8241 -108554.4467 4194.1845 0.0000 0.0000 0.0000 -91553.1727 0.0000 -91553.1727 -91553.1727 0.0000 -4383.4720 -4388.3197 369451.9076 -4383.4720 -4388.3197 LINE MINIMIZER BRACKET: DX 0.000341004 3.64549e-05 DU -1.15258 0.0194387 DUDX -7011.63 -30.461 716.782 PRESSURE: 1277 -4493.65 -55.9735 -58.8034 -55.9735 -4552.06 82.5693 -58.8034 82.5693 -4104.57 GPRESSURE: 1277 -4494.75 -60.355 -56.9533 -53.952 -4564.17 77.5277 -65.2838 85.8058 -4106.39 ENERGY: 1277 3109.2331 4022.3194 5662.4953 12.8248 -108554.1630 4194.0972 0.0000 0.0000 0.0000 -91553.1931 0.0000 -91553.1931 -91553.1931 0.0000 -4383.4239 -4388.4391 369451.9076 -4383.4239 -4388.4391 LINE MINIMIZER BRACKET: DX 3.64549e-06 3.28094e-05 DU -0.00100892 0.0204476 DUDX -30.461 44.2927 716.782 PRESSURE: 1278 -4493.65 -55.9696 -58.8012 -55.9696 -4552.06 82.568 -58.8012 82.568 -4104.56 GPRESSURE: 1278 -4494.76 -60.3524 -56.9511 -53.9512 -4564.18 77.5257 -65.2817 85.8046 -4106.39 ENERGY: 1278 3109.2294 4022.3206 5662.4956 12.8248 -108554.1601 4194.0962 0.0000 0.0000 0.0000 -91553.1935 0.0000 -91553.1935 -91553.1935 0.0000 -4383.4237 -4388.4407 369451.9076 -4383.4237 -4388.4407 LINE MINIMIZER BRACKET: DX 3.28094e-06 3.64549e-07 DU -0.00143327 0.000424351 DUDX -30.461 36.8011 44.2927 PRESSURE: 1279 -4493.65 -55.9662 -58.7991 -55.9662 -4552.06 82.5672 -58.7991 82.5672 -4104.56 GPRESSURE: 1279 -4494.76 -60.3501 -56.9489 -53.9507 -4564.18 77.5243 -65.2795 85.8037 -4106.39 ENERGY: 1279 3109.2261 4022.3216 5662.4958 12.8248 -108554.1569 4194.0954 0.0000 0.0000 0.0000 -91553.1932 0.0000 -91553.1932 -91553.1932 0.0000 -4383.4229 -4388.4415 369451.9076 -4383.4229 -4388.4415 LINE MINIMIZER BRACKET: DX 3.28094e-07 3.64549e-07 DU -0.000325031 0.000424351 DUDX 30.0779 36.8011 44.2927 PRESSURE: 1280 -4493.65 -55.9696 -58.8012 -55.9696 -4552.06 82.568 -58.8012 82.568 -4104.56 GPRESSURE: 1280 -4494.76 -60.3524 -56.9511 -53.9512 -4564.18 77.5257 -65.2816 85.8046 -4106.39 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1280 3109.2294 4022.3206 5662.4956 12.8248 -108554.1601 4194.0962 0.0000 0.0000 0.0000 -91553.1935 0.0000 -91553.1935 -91553.1935 0.0000 -4383.4237 -4388.4407 369451.9076 -4383.4237 -4388.4407 LINE MINIMIZER REDUCING GRADIENT FROM 25621.6 TO 25.6216 PRESSURE: 1281 -4501.37 -56.3999 -59.2561 -56.3999 -4560.12 79.7712 -59.2561 79.7712 -4111.08 GPRESSURE: 1281 -4496.23 -61.0989 -57.2524 -53.3243 -4563.58 76.7041 -65.0526 84.6504 -4105.77 ENERGY: 1281 3110.2104 4020.8230 5662.1986 12.8013 -108561.0087 4194.5997 0.0000 0.0000 0.0000 -91560.3756 0.0000 -91560.3756 -91560.3756 0.0000 -4390.8573 -4388.5241 369451.9076 -4390.8573 -4388.5241 PRESSURE: 1282 -4510.43 -56.7694 -59.7379 -56.7694 -4569.69 77.0602 -59.7379 77.0602 -4119.18 GPRESSURE: 1282 -4497.61 -61.754 -57.5722 -52.6046 -4563 75.9317 -64.8414 83.541 -4105.28 ENERGY: 1282 3112.4725 4019.8327 5661.9262 12.7822 -108567.9019 4195.2786 0.0000 0.0000 0.0000 -91565.6098 0.0000 -91565.6098 -91565.6098 0.0000 -4399.7689 -4388.6290 369451.9076 -4399.7689 -4388.6290 PRESSURE: 1283 -4533.15 -57.5845 -60.5135 -57.5845 -4593.47 71.6501 -60.5135 71.6501 -4139.94 GPRESSURE: 1283 -4500.63 -63.03 -57.9922 -51.1474 -4562.04 74.2738 -64.1865 81.2284 -4104.51 ENERGY: 1283 3120.8517 4019.3726 5661.4550 12.7568 -108581.9841 4197.1771 0.0000 0.0000 0.0000 -91570.3709 0.0000 -91570.3709 -91570.3709 0.0000 -4422.1869 -4389.0612 369451.9076 -4422.1869 -4389.0612 PRESSURE: 1284 -4596.54 -59.46 -62.2407 -59.46 -4659.51 61.1118 -62.2407 61.1118 -4199.43 GPRESSURE: 1284 -4507.23 -65.4604 -58.8067 -48.045 -4560.79 70.7595 -62.9029 76.4511 -4103.52 ENERGY: 1284 3153.1656 4024.5236 5660.8050 12.7588 -108611.1753 4203.2472 0.0000 0.0000 0.0000 -91556.6751 0.0000 -91556.6751 -91556.6751 0.0000 -4485.1608 -4390.5125 369451.9076 -4485.1608 -4390.5125 LINE MINIMIZER BRACKET: DX 0.000635216 0.00127043 DU -4.76116 13.6959 DUDX -13542.1 -1379 23308.5 PRESSURE: 1285 -4538.52 -57.7928 -60.7142 -57.7928 -4599.04 70.5844 -60.7142 70.5844 -4144.77 GPRESSURE: 1285 -4501.37 -63.3157 -58.115 -50.8826 -4561.95 73.9396 -64.0975 80.767 -4104.33 ENERGY: 1285 3123.1465 4019.5236 5661.3725 12.7539 -108584.8836 4197.6454 0.0000 0.0000 0.0000 -91570.4417 0.0000 -91570.4417 -91570.4417 0.0000 -4427.4415 -4389.2159 369451.9076 -4427.4415 -4389.2159 LINE MINIMIZER BRACKET: DX 0.000127043 0.00114339 DU -0.0707926 13.7666 DUDX -1379 1066.63 23308.5 PRESSURE: 1286 -4536.74 -57.7007 -60.649 -57.7007 -4597.17 70.9266 -60.649 70.9266 -4143.17 GPRESSURE: 1286 -4501.13 -63.1984 -58.0757 -50.9475 -4561.96 74.0423 -64.1286 80.9117 -4104.41 ENERGY: 1286 3122.3700 4019.4651 5661.3992 12.7548 -108583.9330 4197.4883 0.0000 0.0000 0.0000 -91570.4558 0.0000 -91570.4558 -91570.4558 0.0000 -4425.6924 -4389.1684 369451.9076 -4425.6924 -4389.1684 LINE MINIMIZER BRACKET: DX 8.53192e-05 4.1724e-05 DU -0.0848131 0.0140205 DUDX -1379 263.035 1066.63 PRESSURE: 1287 -4536.35 -57.6912 -60.645 -57.6912 -4596.78 70.9987 -60.645 70.9987 -4142.83 GPRESSURE: 1287 -4501.07 -63.1843 -58.077 -50.9708 -4561.97 74.0626 -64.1454 80.9414 -4104.43 ENERGY: 1287 3122.2068 4019.4537 5661.4049 12.7550 -108583.7272 4197.4551 0.0000 0.0000 0.0000 -91570.4518 0.0000 -91570.4518 -91570.4518 0.0000 -4425.3189 -4389.1559 369451.9076 -4425.3189 -4389.1559 LINE MINIMIZER BRACKET: DX 8.92606e-06 4.1724e-05 DU -0.003982 0.0140205 DUDX 91.1188 263.035 1066.63 PRESSURE: 1288 -4536.74 -57.7007 -60.649 -57.7007 -4597.17 70.9266 -60.649 70.9266 -4143.17 GPRESSURE: 1288 -4501.13 -63.1984 -58.0757 -50.9475 -4561.96 74.0422 -64.1286 80.9117 -4104.41 ENERGY: 1288 3122.3700 4019.4651 5661.3992 12.7548 -108583.9330 4197.4883 0.0000 0.0000 0.0000 -91570.4558 0.0000 -91570.4558 -91570.4558 0.0000 -4425.6924 -4389.1684 369451.9076 -4425.6924 -4389.1684 LINE MINIMIZER REDUCING GRADIENT FROM 32018.9 TO 32.0189 PRESSURE: 1289 -4545.22 -59.0001 -68.5931 -59.0001 -4603.97 79.1003 -68.5931 79.1003 -4152.07 GPRESSURE: 1289 -4502.17 -64.3401 -64.0008 -50.5634 -4561.46 78.039 -69.1497 87.4099 -4104.48 ENERGY: 1289 3122.1959 4017.6919 5660.9390 12.7535 -108596.4684 4200.0171 0.0000 0.0000 0.0000 -91582.8709 0.0000 -91582.8709 -91582.8709 0.0000 -4433.7536 -4389.3714 369451.9076 -4433.7536 -4389.3714 PRESSURE: 1290 -4561.65 -60.1466 -76.5894 -60.1466 -4618.43 87.2073 -76.5894 87.2073 -4168.78 GPRESSURE: 1290 -4503.78 -65.3068 -69.8289 -49.9422 -4561.12 81.8773 -74.0974 93.7533 -4104.92 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1290 3130.2526 4018.2884 5660.6140 12.7669 -108609.3541 4203.4805 0.0000 0.0000 0.0000 -91583.9517 0.0000 -91583.9517 -91583.9517 0.0000 -4449.6188 -4389.9408 369451.9076 -4449.6188 -4389.9408 PRESSURE: 1291 -4618.45 -61.8226 -92.7513 -61.8226 -4669.93 103.135 -92.7513 103.135 -4225.11 GPRESSURE: 1291 -4508.78 -66.5746 -81.1725 -47.784 -4560.41 89.0247 -83.735 105.953 -4106.38 ENERGY: 1291 3171.3284 4026.5823 5660.3758 12.8413 -108636.0561 4213.4148 0.0000 0.0000 0.0000 -91551.5135 0.0000 -91551.5135 -91551.5135 0.0000 -4504.4937 -4391.8567 369451.9076 -4504.4937 -4391.8567 LINE MINIMIZER BRACKET: DX 0.000563227 0.00112645 DU -1.08075 32.4382 DUDX -11994.3 8215.16 49356.2 PRESSURE: 1292 -4554.16 -59.7012 -73.3774 -59.7012 -4611.77 83.9341 -73.3774 83.9341 -4161.13 GPRESSURE: 1292 -4503.18 -64.9398 -67.5091 -50.2245 -4561.37 80.3427 -72.1388 91.207 -4104.76 ENERGY: 1292 3125.9915 4017.7612 5660.7294 12.7597 -108604.1849 4201.9610 0.0000 0.0000 0.0000 -91584.9822 0.0000 -91584.9822 -91584.9822 0.0000 -4442.3501 -4389.7678 369451.9076 -4442.3501 -4389.7678 LINE MINIMIZER BRACKET: DX 0.000334936 0.00022829 DU -2.11125 1.0305 DUDX -11994.3 -0.720063 8215.16 LINE MINIMIZER REDUCING GRADIENT FROM 21659 TO 21.659 PRESSURE: 1293 -4536.58 -61.472 -68.6195 -61.472 -4588.55 83.6216 -68.6195 83.6216 -4145.73 GPRESSURE: 1293 -4510.04 -63.4926 -63.3385 -47.7028 -4562.66 76.7253 -67.2081 88.1211 -4114.28 ENERGY: 1293 3117.6790 4016.0732 5660.4014 12.7490 -108605.6045 4203.7673 0.0000 0.0000 0.0000 -91594.9345 0.0000 -91594.9345 -91594.9345 0.0000 -4423.6218 -4395.6579 369451.9076 -4423.6218 -4395.6579 PRESSURE: 1294 -4524.64 -63.153 -63.6247 -63.153 -4571.08 83.2909 -63.6247 83.2909 -4135.86 GPRESSURE: 1294 -4517.43 -61.8735 -58.916 -45.0076 -4564.51 73.0445 -62.0188 84.9966 -4124.17 ENERGY: 1294 3116.2781 4016.3493 5660.1672 12.7688 -108607.4025 4206.2082 0.0000 0.0000 0.0000 -91595.6308 0.0000 -91595.6308 -91595.6308 0.0000 -4410.5258 -4402.0360 369451.9076 -4410.5258 -4402.0360 PRESSURE: 1295 -4516.79 -66.6831 -52.6086 -66.6831 -4551.85 82.3709 -52.6086 82.3709 -4132.7 GPRESSURE: 1295 -4532.95 -58.5905 -48.9866 -39.4667 -4568.37 65.2918 -50.5648 78.4388 -4145.1 ENERGY: 1295 3134.1972 4022.8003 5659.9796 12.8960 -108611.4577 4213.1024 0.0000 0.0000 0.0000 -91568.4822 0.0000 -91568.4822 -91568.4822 0.0000 -4400.4472 -4415.4734 369451.9076 -4400.4472 -4415.4734 LINE MINIMIZER BRACKET: DX 0.000682071 0.00136414 DU -0.696304 27.1486 DUDX -7862.83 5956.24 33744.9 PRESSURE: 1296 -4529.01 -62.386 -65.7968 -62.386 -4577.77 83.4521 -65.7968 83.4521 -4139.35 GPRESSURE: 1296 -4514.17 -62.5237 -60.8451 -46.1178 -4563.58 74.6377 -64.2723 86.351 -4119.85 ENERGY: 1296 3116.0312 4015.9911 5660.2557 12.7567 -108606.5422 4205.0871 0.0000 0.0000 0.0000 -91596.4204 0.0000 -91596.4204 -91596.4204 0.0000 -4415.3794 -4399.2038 369451.9076 -4415.3794 -4399.2038 LINE MINIMIZER BRACKET: DX 0.000390935 0.000291136 DU -1.4859 0.789592 DUDX -7862.83 53.5032 5956.24 PRESSURE: 1297 -4529.66 -62.2913 -66.0734 -62.2913 -4578.74 83.4585 -66.0734 83.4585 -4139.96 GPRESSURE: 1297 -4513.73 -62.6183 -61.0891 -46.2759 -4563.46 74.8357 -64.5604 86.5192 -4119.34 ENERGY: 1297 3116.0939 4015.9703 5660.2689 12.7555 -108606.4442 4204.9456 0.0000 0.0000 0.0000 -91596.4101 0.0000 -91596.4101 -91596.4101 0.0000 -4416.1219 -4398.8443 369451.9076 -4416.1219 -4398.8443 LINE MINIMIZER BRACKET: DX 3.90935e-05 0.000291136 DU -0.0103106 0.789592 DUDX -738.644 53.5032 5956.24 PRESSURE: 1298 -4529.08 -62.3733 -65.8311 -62.3733 -4577.87 83.4589 -65.8311 83.4589 -4139.44 GPRESSURE: 1298 -4514.14 -62.5297 -60.8761 -46.1303 -4563.58 74.6637 -64.3082 86.3739 -4119.83 ENERGY: 1298 3116.0364 4015.9887 5660.2570 12.7566 -108606.5443 4205.0728 0.0000 0.0000 0.0000 -91596.4327 0.0000 -91596.4327 -91596.4327 0.0000 -4415.4652 -4399.1802 369451.9076 -4415.4652 -4399.1802 LINE MINIMIZER BRACKET: DX 3.51841e-05 3.90935e-06 DU -0.0225536 0.012243 DUDX -738.644 -25.6815 53.5032 PRESSURE: 1299 -4529.08 -62.3754 -65.828 -62.3754 -4577.86 83.4587 -65.828 83.4587 -4139.43 GPRESSURE: 1299 -4514.14 -62.5302 -60.8732 -46.13 -4563.58 74.6615 -64.305 86.3722 -4119.83 ENERGY: 1299 3116.0359 4015.9890 5660.2569 12.7566 -108606.5453 4205.0742 0.0000 0.0000 0.0000 -91596.4327 0.0000 -91596.4327 -91596.4327 0.0000 -4415.4579 -4399.1839 369451.9076 -4415.4579 -4399.1839 LINE MINIMIZER BRACKET: DX 3.90935e-07 3.51841e-06 DU -4.67226e-05 0.0122897 DUDX -25.6815 -17.747 53.5032 LINE MINIMIZER REDUCING GRADIENT FROM 22610.4 TO 22.6104 PRESSURE: 1300 -4508.63 -64.4279 -65.6246 -64.4279 -4564.54 81.3899 -65.6246 81.3899 -4121.16 GPRESSURE: 1300 -4508.31 -62.6598 -63.4014 -47.3451 -4559.16 76.0862 -66.9178 87.4923 -4119.15 TIMING: 1300 CPU: 15.1927, 0.0110679/step Wall: 15.1927, 0.0110679/step, 0.00830093 hours remaining, 3744.484375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1300 3110.3925 4017.7570 5659.7331 12.7722 -108614.3686 4205.9227 0.0000 0.0000 0.0000 -91607.7910 0.0000 -91607.7910 -91607.7910 0.0000 -4398.1093 -4395.5405 369451.9076 -4398.1093 -4395.5405 PRESSURE: 1301 -4493.06 -66.3925 -65.1793 -66.3925 -4556.43 79.2161 -65.1793 79.2161 -4108.12 GPRESSURE: 1301 -4502.43 -62.6901 -65.6978 -48.4553 -4554.69 77.3079 -69.3114 88.4258 -4118.54 ENERGY: 1301 3109.6085 4021.1930 5659.2778 12.8111 -108622.2741 4207.3872 0.0000 0.0000 0.0000 -91611.9964 0.0000 -91611.9964 -91611.9964 0.0000 -4385.8687 -4391.8844 369451.9076 -4385.8687 -4391.8844 PRESSURE: 1302 -4477.28 -70.442 -63.7881 -70.442 -4555.81 74.9646 -63.7881 74.9646 -4098.26 GPRESSURE: 1302 -4491.12 -62.8941 -69.7984 -50.7498 -4545.61 79.5872 -73.7027 90.2247 -4118 ENERGY: 1302 3122.6628 4033.0656 5658.5742 12.9581 -108638.7828 4212.2638 0.0000 0.0000 0.0000 -91599.2584 0.0000 -91599.2584 -91599.2584 0.0000 -4377.1164 -4384.9113 369451.9076 -4377.1164 -4384.9113 LINE MINIMIZER BRACKET: DX 0.000653307 0.00130661 DU -4.20544 12.7381 DUDX -11895 -1136.48 20587.1 PRESSURE: 1303 -4490.51 -66.7703 -65.0849 -66.7703 -4555.42 78.7874 -65.0849 78.7874 -4106.17 GPRESSURE: 1303 -4501.22 -62.684 -66.1522 -48.6616 -4553.77 77.5501 -69.7879 88.6142 -4118.46 ENERGY: 1303 3110.0354 4022.0803 5659.1950 12.8216 -108623.8638 4207.7561 0.0000 0.0000 0.0000 -91611.9754 0.0000 -91611.9754 -91611.9754 0.0000 -4384.0310 -4391.1491 369451.9076 -4384.0310 -4391.1491 LINE MINIMIZER BRACKET: DX 0.000653307 0.000130661 DU -4.20544 0.0210551 DUDX -11895 -1136.48 1022.44 PRESSURE: 1304 -4491.93 -66.5502 -65.1294 -66.5502 -4555.96 79.0294 -65.1294 79.0294 -4107.24 GPRESSURE: 1304 -4501.91 -62.6797 -65.8882 -48.5394 -4554.28 77.4159 -69.5102 88.5091 -4118.51 ENERGY: 1304 3109.7715 4021.5733 5659.2412 12.8156 -108622.9737 4207.5456 0.0000 0.0000 0.0000 -91612.0265 0.0000 -91612.0265 -91612.0265 0.0000 -4385.0429 -4391.5662 369451.9076 -4385.0429 -4391.5662 LINE MINIMIZER BRACKET: DX 5.72178e-05 7.34437e-05 DU -0.0300045 0.0510597 DUDX -1136.48 -191.375 1022.44 PRESSURE: 1305 -4491.78 -66.5805 -65.1257 -66.5805 -4555.91 79.0099 -65.1257 79.0099 -4107.12 GPRESSURE: 1305 -4501.84 -62.6869 -65.9179 -48.5594 -4554.23 77.4369 -69.542 88.5264 -4118.5 ENERGY: 1305 3109.7970 4021.6270 5659.2362 12.8162 -108623.0720 4207.5679 0.0000 0.0000 0.0000 -91612.0276 0.0000 -91612.0276 -91612.0276 0.0000 -4384.9330 -4391.5236 369451.9076 -4384.9330 -4391.5236 LINE MINIMIZER BRACKET: DX 7.92653e-06 6.55172e-05 DU -0.00114195 0.0522016 DUDX -191.375 -60.3705 1022.44 PRESSURE: 1306 -4491.64 -66.5974 -65.1238 -66.5974 -4555.86 78.9788 -65.1238 78.9788 -4107.02 GPRESSURE: 1306 -4501.76 -62.6854 -65.9433 -48.5673 -4554.19 77.4399 -69.5683 88.5264 -4118.5 ENERGY: 1306 3109.8187 4021.6716 5659.2320 12.8168 -108623.1483 4207.5865 0.0000 0.0000 0.0000 -91612.0228 0.0000 -91612.0228 -91612.0228 0.0000 -4384.8375 -4391.4827 369451.9076 -4384.8375 -4391.4827 LINE MINIMIZER BRACKET: DX 7.92653e-06 6.55172e-06 DU -0.00114195 0.00478168 DUDX -191.375 -60.3705 47.8718 PRESSURE: 1307 -4491.76 -66.5792 -65.1263 -66.5792 -4555.9 79.0058 -65.1263 79.0058 -4107.11 GPRESSURE: 1307 -4501.83 -62.6836 -65.9209 -48.5572 -4554.23 77.4361 -69.5454 88.5254 -4118.5 ENERGY: 1307 3109.7992 4021.6315 5659.2358 12.8163 -108623.0803 4207.5698 0.0000 0.0000 0.0000 -91612.0278 0.0000 -91612.0278 -91612.0278 0.0000 -4384.9241 -4391.5200 369451.9076 -4384.9241 -4391.5200 LINE MINIMIZER BRACKET: DX 6.55172e-07 5.89654e-06 DU -0.000199067 0.00498074 DUDX -60.3705 -49.55 47.8718 PRESSURE: 1308 -4491.76 -66.5803 -65.1261 -66.5803 -4555.9 79.0041 -65.1261 79.0041 -4107.1 GPRESSURE: 1308 -4501.83 -62.6832 -65.9231 -48.5576 -4554.23 77.4378 -69.5476 88.5264 -4118.5 ENERGY: 1308 3109.8011 4021.6355 5659.2354 12.8163 -108623.0910 4207.5714 0.0000 0.0000 0.0000 -91612.0313 0.0000 -91612.0313 -91612.0313 0.0000 -4384.9195 -4391.5204 369451.9076 -4384.9195 -4391.5204 LINE MINIMIZER BRACKET: DX 5.89654e-07 5.30689e-06 DU -0.00347544 0.00845619 DUDX -49.55 -39.835 47.8718 PRESSURE: 1309 -4491.74 -66.5821 -65.1234 -66.5821 -4555.9 79.0021 -65.1234 79.0021 -4107.09 GPRESSURE: 1309 -4501.82 -62.6834 -65.9227 -48.5586 -4554.23 77.4384 -69.547 88.5268 -4118.5 ENERGY: 1309 3109.8028 4021.6391 5659.2351 12.8164 -108623.0969 4207.5729 0.0000 0.0000 0.0000 -91612.0306 0.0000 -91612.0306 -91612.0306 0.0000 -4384.9115 -4391.5167 369451.9076 -4384.9115 -4391.5167 LINE MINIMIZER BRACKET: DX 5.89654e-07 5.30689e-07 DU -0.00347544 0.000664031 DUDX -49.55 -39.835 -31.0868 PRESSURE: 1310 -4491.76 -66.5803 -65.1261 -66.5803 -4555.9 79.0041 -65.1261 79.0041 -4107.1 GPRESSURE: 1310 -4501.83 -62.6832 -65.9231 -48.5576 -4554.23 77.4378 -69.5476 88.5264 -4118.5 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1310 3109.8011 4021.6355 5659.2354 12.8163 -108623.0910 4207.5714 0.0000 0.0000 0.0000 -91612.0313 0.0000 -91612.0313 -91612.0313 0.0000 -4384.9195 -4391.5204 369451.9076 -4384.9195 -4391.5204 LINE MINIMIZER REDUCING GRADIENT FROM 29249.1 TO 29.2491 PRESSURE: 1311 -4502.44 -64.209 -73.7501 -64.209 -4577.12 83.2332 -73.7501 83.2332 -4114.65 GPRESSURE: 1311 -4497.98 -61.9455 -74.3706 -50.2632 -4559 80.2831 -78.4855 92.4604 -4116.96 ENERGY: 1311 3111.9926 4027.7298 5658.6489 12.9618 -108644.8564 4209.6590 0.0000 0.0000 0.0000 -91623.8643 0.0000 -91623.8643 -91623.8643 0.0000 -4398.0702 -4391.3120 369451.9076 -4398.0702 -4391.3120 PRESSURE: 1312 -4519.97 -61.7412 -82.2922 -61.7412 -4605.12 87.3281 -82.2922 87.3281 -4129.46 GPRESSURE: 1312 -4494.5 -61.1105 -82.6618 -51.8874 -4564.1 82.9945 -87.3122 96.233 -4116.04 ENERGY: 1312 3120.8866 4036.0090 5658.1834 13.1259 -108667.1018 4212.5890 0.0000 0.0000 0.0000 -91626.3078 0.0000 -91626.3078 -91626.3078 0.0000 -4418.1833 -4391.5492 369451.9076 -4418.1833 -4391.5492 PRESSURE: 1313 -4574.74 -56.5724 -98.8739 -56.5724 -4680.55 94.9432 -98.8739 94.9432 -4179.96 GPRESSURE: 1313 -4487.8 -59.2179 -98.53 -54.9933 -4574.4 87.912 -104.375 103.22 -4115.24 ENERGY: 1313 3158.9885 4059.1513 5657.6193 13.5124 -108712.2982 4221.1429 0.0000 0.0000 0.0000 -91601.8838 0.0000 -91601.8838 -91601.8838 0.0000 -4478.4180 -4392.4804 369451.9076 -4478.4180 -4392.4804 LINE MINIMIZER BRACKET: DX 0.000569688 0.00113938 DU -2.44354 24.424 DUDX -12542.5 4321.74 38670.2 PRESSURE: 1314 -4514.97 -62.3707 -80.1419 -62.3707 -4597.41 86.2926 -80.1419 86.2926 -4125.03 GPRESSURE: 1314 -4495.37 -61.33 -80.5796 -51.4851 -4562.74 82.3053 -85.0904 95.276 -4116.18 ENERGY: 1314 3118.0224 4033.7257 5658.2887 13.0830 -108661.4592 4211.7724 0.0000 0.0000 0.0000 -91626.5670 0.0000 -91626.5670 -91626.5670 0.0000 -4412.4674 -4391.4322 369451.9076 -4412.4674 -4391.4322 LINE MINIMIZER BRACKET: DX 0.000426729 0.000142959 DU -2.70265 0.25911 DUDX -12542.5 72.9233 4321.74 PRESSURE: 1315 -4513.55 -62.5556 -79.5076 -62.5556 -4595.24 85.9741 -79.5076 85.9741 -4123.8 GPRESSURE: 1315 -4495.64 -61.3924 -79.9647 -51.3628 -4562.39 82.094 -84.4359 94.984 -4116.23 ENERGY: 1315 3117.2497 4033.0708 5658.3217 13.0704 -108659.7993 4211.5393 0.0000 0.0000 0.0000 -91626.5473 0.0000 -91626.5473 -91626.5473 0.0000 -4410.8653 -4391.4208 369451.9076 -4410.8653 -4391.4208 LINE MINIMIZER BRACKET: DX 4.26729e-05 0.000142959 DU -0.0196094 0.25911 DUDX -1193.33 72.9233 4321.74 PRESSURE: 1316 -4514.83 -62.3776 -80.0766 -62.3776 -4597.19 86.2551 -80.0766 86.2551 -4124.9 GPRESSURE: 1316 -4495.41 -61.3251 -80.5161 -51.4612 -4562.71 82.2789 -85.0232 95.2415 -4116.18 ENERGY: 1316 3117.9435 4033.6596 5658.2920 13.0817 -108661.2949 4211.7489 0.0000 0.0000 0.0000 -91626.5693 0.0000 -91626.5693 -91626.5693 0.0000 -4412.3073 -4391.4328 369451.9076 -4412.3073 -4391.4328 LINE MINIMIZER BRACKET: DX 3.84056e-05 4.26729e-06 DU -0.0219094 0.00230007 DUDX -1193.33 -53.631 72.9233 PRESSURE: 1317 -4514.86 -62.3769 -80.0822 -62.3769 -4597.21 86.2597 -80.0822 86.2597 -4124.92 GPRESSURE: 1317 -4495.42 -61.3258 -80.5216 -51.4636 -4562.71 82.2825 -85.0289 95.2456 -4116.18 ENERGY: 1317 3117.9514 4033.6662 5658.2917 13.0818 -108661.3163 4211.7512 0.0000 0.0000 0.0000 -91626.5740 0.0000 -91626.5740 -91626.5740 0.0000 -4412.3285 -4391.4379 369451.9076 -4412.3285 -4391.4379 LINE MINIMIZER BRACKET: DX 4.26729e-07 3.84056e-06 DU -0.0047448 0.00704486 DUDX -53.631 -40.9782 72.9233 PRESSURE: 1318 -4514.87 -62.3756 -80.0861 -62.3756 -4597.23 86.2635 -80.0861 86.2635 -4124.93 GPRESSURE: 1318 -4495.41 -61.3257 -80.5252 -51.4651 -4562.72 82.2852 -85.0328 95.2492 -4116.18 ENERGY: 1318 3117.9584 4033.6722 5658.2914 13.0819 -108661.3306 4211.7533 0.0000 0.0000 0.0000 -91626.5734 0.0000 -91626.5734 -91626.5734 0.0000 -4412.3424 -4391.4372 369451.9076 -4412.3424 -4391.4372 LINE MINIMIZER BRACKET: DX 4.26729e-07 3.84056e-07 DU -0.0047448 0.000640416 DUDX -53.631 -40.9782 -29.5899 PRESSURE: 1319 -4514.86 -62.3769 -80.0822 -62.3769 -4597.21 86.2597 -80.0822 86.2597 -4124.92 GPRESSURE: 1319 -4495.42 -61.3258 -80.5216 -51.4636 -4562.71 82.2824 -85.0289 95.2456 -4116.18 ENERGY: 1319 3117.9514 4033.6662 5658.2917 13.0818 -108661.3163 4211.7512 0.0000 0.0000 0.0000 -91626.5740 0.0000 -91626.5740 -91626.5740 0.0000 -4412.3285 -4391.4379 369451.9076 -4412.3285 -4391.4379 LINE MINIMIZER REDUCING GRADIENT FROM 26004 TO 26.004 PRESSURE: 1320 -4522.36 -58.0904 -73.823 -58.0904 -4596.84 84.9062 -73.823 84.9062 -4136.36 GPRESSURE: 1320 -4494.94 -59.6006 -74.3594 -50.7171 -4562.73 78.1031 -78.4865 90.5316 -4125.2 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1320 3118.3457 4037.2733 5657.7438 13.1114 -108678.0819 4213.9178 0.0000 0.0000 0.0000 -91637.6900 0.0000 -91637.6900 -91637.6900 0.0000 -4418.5247 -4394.2919 369451.9076 -4418.5247 -4394.2919 PRESSURE: 1321 -4536.21 -53.8844 -67.3539 -53.8844 -4602.25 83.3066 -67.3539 83.3066 -4153.85 GPRESSURE: 1321 -4494.9 -57.8359 -67.984 -49.9332 -4562.71 73.7205 -71.7687 85.6032 -4134.2 ENERGY: 1321 3125.1600 4042.9744 5657.3274 13.1552 -108695.0059 4216.8081 0.0000 0.0000 0.0000 -91639.5808 0.0000 -91639.5808 -91639.5808 0.0000 -4430.7711 -4397.2727 369451.9076 -4430.7711 -4397.2727 PRESSURE: 1322 -4582.41 -45.9965 -54.0238 -45.9965 -4631.08 79.2991 -54.0238 79.2991 -4207.97 GPRESSURE: 1322 -4495.53 -54.4985 -54.8781 -48.545 -4563.16 64.3084 -58.0625 75.083 -4153.19 ENERGY: 1322 3158.0038 4060.7015 5656.9003 13.2853 -108729.8214 4224.9052 0.0000 0.0000 0.0000 -91616.0252 0.0000 -91616.0252 -91616.0252 0.0000 -4473.8194 -4403.9590 369451.9076 -4473.8194 -4403.9590 LINE MINIMIZER BRACKET: DX 0.000600942 0.00120188 DU -1.89084 23.5556 DUDX -10818.4 4415.1 35129.4 PRESSURE: 1323 -4531.54 -55.072 -69.3042 -55.072 -4600.02 83.7689 -69.3042 83.7689 -4148.06 GPRESSURE: 1323 -4494.89 -58.3229 -69.9081 -50.1335 -4562.67 74.9857 -73.7881 87.0342 -4131.52 ENERGY: 1323 3122.5082 4041.0929 5657.4352 13.1409 -108690.0183 4215.8874 0.0000 0.0000 0.0000 -91639.9537 0.0000 -91639.9537 -91639.9537 0.0000 -4426.5402 -4396.3604 369451.9076 -4426.5402 -4396.3604 LINE MINIMIZER BRACKET: DX 0.000425501 0.000175441 DU -2.26373 0.372884 DUDX -10818.4 -37.9398 4415.1 PRESSURE: 1324 -4531.98 -54.9498 -69.0978 -54.9498 -4600.21 83.7366 -69.0978 83.7366 -4148.64 GPRESSURE: 1324 -4494.89 -58.2709 -69.7042 -50.1104 -4562.66 74.8735 -73.5746 86.9042 -4131.81 ENERGY: 1324 3122.7488 4041.2730 5657.4239 13.1423 -108690.5188 4215.9766 0.0000 0.0000 0.0000 -91639.9543 0.0000 -91639.9543 -91639.9543 0.0000 -4426.9426 -4396.4538 369451.9076 -4426.9426 -4396.4538 LINE MINIMIZER BRACKET: DX 1.75441e-05 0.000157897 DU -0.000527727 0.373412 DUDX -37.9398 407.142 4415.1 PRESSURE: 1325 -4531.77 -55.0092 -69.1928 -55.0092 -4600.1 83.7493 -69.1928 83.7493 -4148.38 GPRESSURE: 1325 -4494.88 -58.2973 -69.7986 -50.1249 -4562.65 74.923 -73.6729 86.9624 -4131.69 ENERGY: 1325 3122.6361 4041.1889 5657.4291 13.1416 -108690.2818 4215.9350 0.0000 0.0000 0.0000 -91639.9510 0.0000 -91639.9510 -91639.9510 0.0000 -4426.7504 -4396.4063 369451.9076 -4426.7504 -4396.4063 LINE MINIMIZER BRACKET: DX 8.16856e-06 0.000157897 DU -0.00327157 0.373412 DUDX 199.754 407.142 4415.1 PRESSURE: 1326 -4531.98 -54.9498 -69.0978 -54.9498 -4600.21 83.7366 -69.0978 83.7366 -4148.64 GPRESSURE: 1326 -4494.89 -58.2709 -69.7042 -50.1104 -4562.66 74.8735 -73.5746 86.9042 -4131.81 ENERGY: 1326 3122.7488 4041.2730 5657.4239 13.1423 -108690.5188 4215.9766 0.0000 0.0000 0.0000 -91639.9542 0.0000 -91639.9542 -91639.9542 0.0000 -4426.9426 -4396.4538 369451.9076 -4426.9426 -4396.4538 LINE MINIMIZER REDUCING GRADIENT FROM 21392.4 TO 21.3924 PRESSURE: 1327 -4506.66 -55.1493 -69.9495 -55.1493 -4570.34 82.4752 -69.9495 82.4752 -4121.43 GPRESSURE: 1327 -4492.06 -60.2267 -72.6177 -51.5872 -4563.68 76.2007 -76.9878 85.3551 -4124.98 ENERGY: 1327 3114.6122 4038.5664 5656.9080 13.1227 -108690.5614 4217.1531 0.0000 0.0000 0.0000 -91650.1990 0.0000 -91650.1990 -91650.1990 0.0000 -4399.4766 -4393.5731 369451.9076 -4399.4766 -4393.5731 PRESSURE: 1328 -4486.4 -55.4534 -70.7328 -55.4534 -4545.58 81.0779 -70.7328 81.0779 -4099.68 GPRESSURE: 1328 -4489.59 -62.2098 -75.4825 -53.0701 -4564.94 77.3784 -80.3531 83.6734 -4118.69 ENERGY: 1328 3111.4009 4037.5718 5656.4609 13.1306 -108690.9832 4218.9295 0.0000 0.0000 0.0000 -91653.4896 0.0000 -91653.4896 -91653.4896 0.0000 -4377.2207 -4391.0737 369451.9076 -4377.2207 -4391.0737 PRESSURE: 1329 -4460.06 -56.3253 -72.0078 -56.3253 -4510.48 77.9672 -72.0078 77.9672 -4071.04 GPRESSURE: 1329 -4484.73 -66.2476 -80.979 -56.0362 -4567.38 79.4053 -86.9259 80.0308 -4106.09 ENERGY: 1329 3119.6572 4040.7238 5655.7765 13.2305 -108691.9616 4224.3913 0.0000 0.0000 0.0000 -91638.1822 0.0000 -91638.1822 -91638.1822 0.0000 -4347.1949 -4386.0676 369451.9076 -4347.1949 -4386.0676 LINE MINIMIZER BRACKET: DX 0.000647303 0.00129461 DU -3.2906 15.3073 DUDX -10340.7 708.967 22867.3 PRESSURE: 1330 -4488.2 -55.4435 -70.6724 -55.4435 -4547.81 81.2109 -70.6724 81.2109 -4101.59 GPRESSURE: 1330 -4489.82 -62.0348 -75.2131 -52.9478 -4564.8 77.257 -80.0356 83.8349 -4119.27 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1330 3111.5012 4037.5942 5656.5025 13.1285 -108690.9108 4218.7241 0.0000 0.0000 0.0000 -91653.4602 0.0000 -91653.4602 -91653.4602 0.0000 -4379.1987 -4391.2945 369451.9076 -4379.1987 -4391.2945 LINE MINIMIZER BRACKET: DX 6.47303e-05 0.00129461 DU -0.0293361 15.3073 DUDX -396.234 708.967 22867.3 PRESSURE: 1331 -4486.96 -55.4529 -70.7053 -55.4529 -4546.27 81.1182 -70.7053 81.1182 -4100.26 GPRESSURE: 1331 -4489.68 -62.1581 -75.3914 -53.0369 -4564.92 77.3411 -80.2474 83.7218 -4118.87 ENERGY: 1331 3111.4263 4037.5768 5656.4735 13.1299 -108690.9732 4218.8662 0.0000 0.0000 0.0000 -91653.5005 0.0000 -91653.5005 -91653.5005 0.0000 -4377.8317 -4391.1540 369451.9076 -4377.8317 -4391.1540 LINE MINIMIZER BRACKET: DX 4.49864e-05 1.97439e-05 DU -0.0402731 0.010937 DUDX -396.234 371.817 708.967 PRESSURE: 1332 -4487.15 -55.4523 -70.7026 -55.4523 -4546.5 81.1317 -70.7026 81.1317 -4100.48 GPRESSURE: 1332 -4489.71 -62.1409 -75.368 -53.0249 -4564.91 77.329 -80.2187 83.7382 -4118.95 ENERGY: 1332 3111.4358 4037.5788 5656.4778 13.1297 -108690.9764 4218.8452 0.0000 0.0000 0.0000 -91653.5092 0.0000 -91653.5092 -91653.5092 0.0000 -4378.0438 -4391.1872 369451.9076 -4378.0438 -4391.1872 LINE MINIMIZER BRACKET: DX 3.83857e-05 6.60066e-06 DU -0.0489385 0.0086654 DUDX -396.234 259.039 371.817 PRESSURE: 1333 -4487.24 -55.4537 -70.7087 -55.4537 -4546.62 81.1391 -70.7087 81.1391 -4100.58 GPRESSURE: 1333 -4489.7 -62.1324 -75.362 -53.0199 -4564.89 77.3212 -80.2089 83.747 -4118.98 ENERGY: 1333 3111.4416 4037.5801 5656.4802 13.1296 -108690.9624 4218.8330 0.0000 0.0000 0.0000 -91653.4980 0.0000 -91653.4980 -91653.4980 0.0000 -4378.1507 -4391.1899 369451.9076 -4378.1507 -4391.1899 LINE MINIMIZER BRACKET: DX 3.83857e-06 6.60066e-06 DU -0.011168 0.0086654 DUDX 193.528 259.039 371.817 PRESSURE: 1334 -4487.15 -55.4523 -70.7026 -55.4523 -4546.5 81.1317 -70.7026 81.1317 -4100.48 GPRESSURE: 1334 -4489.71 -62.1409 -75.368 -53.0249 -4564.91 77.329 -80.2187 83.7382 -4118.95 ENERGY: 1334 3111.4358 4037.5788 5656.4778 13.1297 -108690.9764 4218.8452 0.0000 0.0000 0.0000 -91653.5092 0.0000 -91653.5092 -91653.5092 0.0000 -4378.0438 -4391.1872 369451.9076 -4378.0438 -4391.1872 LINE MINIMIZER REDUCING GRADIENT FROM 26733.9 TO 26.7339 PRESSURE: 1335 -4476.09 -51.76 -77.9067 -51.76 -4539.62 79.6224 -77.9067 79.6224 -4096.04 GPRESSURE: 1335 -4489.19 -58.6516 -80.2847 -50.6187 -4565.53 78.2401 -85.6862 84.1765 -4117.39 ENERGY: 1335 3106.6833 4035.1658 5655.9780 13.1777 -108695.1053 4220.2264 0.0000 0.0000 0.0000 -91663.8742 0.0000 -91663.8742 -91663.8742 0.0000 -4370.5850 -4390.7027 369451.9076 -4370.5850 -4390.7027 PRESSURE: 1336 -4471.16 -48.2427 -84.9191 -48.2427 -4538.88 77.7482 -84.9191 77.7482 -4097.89 GPRESSURE: 1336 -4488.82 -55.252 -85.0255 -48.2825 -4566.36 78.8206 -91.0148 84.274 -4116.23 ENERGY: 1336 3108.9241 4035.0079 5655.5623 13.2531 -108699.3755 4222.3701 0.0000 0.0000 0.0000 -91664.2581 0.0000 -91664.2581 -91664.2581 0.0000 -4369.3102 -4390.4718 369451.9076 -4369.3102 -4390.4718 PRESSURE: 1337 -4480.31 -41.5429 -98.4888 -41.5429 -4556.14 73.1447 -98.4888 73.1447 -4120.81 GPRESSURE: 1337 -4489.12 -48.5398 -94.0534 -43.6314 -4568.99 79.27 -101.336 83.6942 -4115.46 ENERGY: 1337 3134.4502 4041.4656 5654.9865 13.4866 -108708.8721 4229.0957 0.0000 0.0000 0.0000 -91635.3875 0.0000 -91635.3875 -91635.3875 0.0000 -4385.7533 -4391.1882 369451.9076 -4385.7533 -4391.1882 LINE MINIMIZER BRACKET: DX 0.00057233 0.00114466 DU -0.383922 28.8706 DUDX -9486.97 7838.31 42835.6 PRESSURE: 1338 -4472.7 -49.7934 -81.7035 -49.7934 -4538.45 78.6589 -81.7035 78.6589 -4096.12 GPRESSURE: 1338 -4489 -56.7563 -82.8556 -49.3032 -4565.94 78.6008 -88.5655 84.273 -4116.58 ENERGY: 1338 3107.0227 4034.8004 5655.7432 13.2150 -108697.3524 4221.2857 0.0000 0.0000 0.0000 -91665.2854 0.0000 -91665.2854 -91665.2854 0.0000 -4369.0903 -4390.5079 369451.9076 -4369.0903 -4390.5079 LINE MINIMIZER BRACKET: DX 0.000308724 0.000263606 DU -1.4112 1.02728 DUDX -9486.97 -153.178 7838.31 PRESSURE: 1339 -4472.47 -49.6302 -82.0073 -49.6302 -4538.42 78.5677 -82.0073 78.5677 -4096.23 GPRESSURE: 1339 -4488.97 -56.5979 -83.0532 -49.1934 -4565.96 78.6235 -88.7912 84.2733 -4116.54 ENERGY: 1339 3107.1461 4034.7996 5655.7243 13.2185 -108697.5403 4221.3866 0.0000 0.0000 0.0000 -91665.2652 0.0000 -91665.2652 -91665.2652 0.0000 -4369.0398 -4390.4886 369451.9076 -4369.0398 -4390.4886 LINE MINIMIZER BRACKET: DX 0.000308724 2.63606e-05 DU -1.4112 0.0201106 DUDX -9486.97 -153.178 644.977 PRESSURE: 1340 -4472.67 -49.7794 -81.7367 -49.7794 -4538.43 78.6603 -81.7367 78.6603 -4096.12 GPRESSURE: 1340 -4488.99 -56.7427 -82.8774 -49.2944 -4565.93 78.6134 -88.5914 84.2834 -4116.56 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1340 3107.0344 4034.8001 5655.7413 13.2153 -108697.3621 4221.2957 0.0000 0.0000 0.0000 -91665.2752 0.0000 -91665.2752 -91665.2752 0.0000 -4369.0752 -4390.4963 369451.9076 -4369.0752 -4390.4963 LINE MINIMIZER BRACKET: DX 0.000308724 2.63606e-06 DU -1.4112 0.0101246 DUDX -9486.97 -153.178 -73.3231 PRESSURE: 1341 -4472.7 -49.7934 -81.7035 -49.7934 -4538.45 78.6589 -81.7035 78.6589 -4096.12 GPRESSURE: 1341 -4489 -56.7563 -82.8556 -49.3032 -4565.94 78.6008 -88.5655 84.273 -4116.58 ENERGY: 1341 3107.0227 4034.8004 5655.7432 13.2150 -108697.3524 4221.2857 0.0000 0.0000 0.0000 -91665.2854 0.0000 -91665.2854 -91665.2854 0.0000 -4369.0903 -4390.5079 369451.9076 -4369.0903 -4390.5079 LINE MINIMIZER REDUCING GRADIENT FROM 22676.1 TO 22.6761 PRESSURE: 1342 -4489.88 -47.091 -83.5945 -47.091 -4563.74 80.79 -83.5945 80.79 -4122.25 GPRESSURE: 1342 -4487.13 -54.4123 -81.4393 -48.7364 -4565.43 79.7614 -86.639 86.791 -4121.43 ENERGY: 1342 3112.9831 4033.4270 5655.2989 13.2042 -108714.0533 4223.5002 0.0000 0.0000 0.0000 -91675.6399 0.0000 -91675.6399 -91675.6399 0.0000 -4391.9569 -4391.3321 369451.9076 -4391.9569 -4391.3321 PRESSURE: 1343 -4512.26 -44.5192 -85.4469 -44.5192 -4594.12 82.9562 -85.4469 82.9562 -4153.79 GPRESSURE: 1343 -4485.38 -52.074 -79.9454 -48.1609 -4564.96 80.9453 -84.6832 89.3138 -4126.5 ENERGY: 1343 3124.2077 4033.8607 5654.9315 13.2099 -108730.9079 4226.3452 0.0000 0.0000 0.0000 -91678.3529 0.0000 -91678.3529 -91678.3529 0.0000 -4420.0570 -4392.2793 369451.9076 -4420.0570 -4392.2793 PRESSURE: 1344 -4572.77 -39.6409 -89.1356 -39.6409 -4670.27 87.3912 -89.1356 87.3912 -4233.28 GPRESSURE: 1344 -4482.41 -47.2832 -76.838 -46.8411 -4564.18 83.422 -80.7792 94.4158 -4137.39 ENERGY: 1344 3162.6523 4040.1652 5654.4236 13.2717 -108765.2988 4234.0426 0.0000 0.0000 0.0000 -91660.7434 0.0000 -91660.7434 -91660.7434 0.0000 -4492.1072 -4394.6602 369451.9076 -4492.1072 -4394.6602 LINE MINIMIZER BRACKET: DX 0.000622532 0.00124506 DU -2.71298 17.6094 DUDX -10504.7 1784.8 26795.4 PRESSURE: 1345 -4508.67 -44.8887 -85.1623 -44.8887 -4589.37 82.6777 -85.1623 82.6777 -4148.85 GPRESSURE: 1345 -4485.61 -52.4186 -80.1509 -48.2492 -4565 80.8096 -84.9501 88.9867 -4125.73 ENERGY: 1345 3122.2484 4033.6854 5654.9801 13.2081 -108728.4303 4225.8917 0.0000 0.0000 0.0000 -91678.4166 0.0000 -91678.4166 -91678.4166 0.0000 -4415.6300 -4392.1132 369451.9076 -4415.6300 -4392.1132 LINE MINIMIZER BRACKET: DX 0.000532093 9.04391e-05 DU -2.77673 0.0637497 DUDX -10504.7 -8.93263 1784.8 LINE MINIMIZER REDUCING GRADIENT FROM 24187.4 TO 24.1874 PRESSURE: 1346 -4525.91 -41.0206 -86.1473 -41.0206 -4601.63 78.3071 -86.1473 78.3071 -4161.72 GPRESSURE: 1346 -4487.86 -49.0529 -82.4443 -44.6267 -4567.87 76.1668 -87.0179 82.1048 -4125.74 ENERGY: 1346 3126.3904 4030.0052 5654.5624 13.1668 -108742.0676 4228.1616 0.0000 0.0000 0.0000 -91689.7812 0.0000 -91689.7812 -91689.7812 0.0000 -4429.7568 -4393.8224 369451.9076 -4429.7568 -4393.8224 PRESSURE: 1347 -4548.19 -37.2536 -87.3437 -37.2536 -4619.07 74.0325 -87.3437 74.0325 -4179.89 GPRESSURE: 1347 -4489.95 -45.728 -84.7769 -41.0606 -4570.62 71.6138 -89.1588 75.2932 -4125.52 ENERGY: 1347 3134.5681 4027.9315 5654.2048 13.1422 -108755.7002 4231.1242 0.0000 0.0000 0.0000 -91694.7293 0.0000 -91694.7293 -91694.7293 0.0000 -4449.0468 -4395.3614 369451.9076 -4449.0468 -4395.3614 PRESSURE: 1348 -4608.62 -29.7911 -90.0405 -29.7911 -4669.6 65.5364 -90.0405 65.5364 -4232.75 GPRESSURE: 1348 -4494.39 -38.962 -89.2177 -33.89 -4575.92 62.5602 -93.2756 61.691 -4125.01 ENERGY: 1348 3163.1326 4028.5995 5653.6687 13.1435 -108783.5731 4239.2669 0.0000 0.0000 0.0000 -91685.7617 0.0000 -91685.7617 -91685.7617 0.0000 -4503.6566 -4398.4391 369451.9076 -4503.6566 -4398.4391 LINE MINIMIZER BRACKET: DX 0.00059257 0.00118514 DU -4.94811 8.96758 DUDX -13698.9 -3127.08 18356.5 PRESSURE: 1349 -4555.73 -36.1316 -87.6631 -36.1316 -4625.23 72.7553 -87.6631 72.7553 -4186.29 GPRESSURE: 1349 -4490.61 -44.7246 -85.3984 -39.9935 -4571.49 70.2569 -89.7236 73.2731 -4125.5 ENERGY: 1349 3137.7251 4027.6285 5654.1116 13.1382 -108759.7725 4232.1263 0.0000 0.0000 0.0000 -91695.0429 0.0000 -91695.0429 -91695.0429 0.0000 -4455.7500 -4395.8652 369451.9076 -4455.7500 -4395.8652 LINE MINIMIZER BRACKET: DX 0.00017328 0.00101186 DU -0.313615 9.28119 DUDX -3127.08 -16.6328 18356.5 LINE MINIMIZER REDUCING GRADIENT FROM 24460 TO 24.46 PRESSURE: 1350 -4529.73 -39.1908 -87.5612 -39.1908 -4593.29 75.1235 -87.5612 75.1235 -4166.85 GPRESSURE: 1350 -4486.65 -44.388 -84.5385 -41.0633 -4563.03 72.7542 -88.7664 75.6871 -4126.64 TIMING: 1350 CPU: 15.7432, 0.011011/step Wall: 15.7432, 0.011011/step, 0.00810532 hours remaining, 3744.484375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1350 3128.4979 4022.9775 5653.6291 13.1550 -108756.4999 4233.5525 0.0000 0.0000 0.0000 -91704.6879 0.0000 -91704.6879 -91704.6879 0.0000 -4429.9552 -4392.1060 369451.9076 -4429.9552 -4392.1060 PRESSURE: 1351 -4509.15 -42.377 -87.7034 -42.377 -4566.92 77.4791 -87.7034 77.4791 -4153.42 GPRESSURE: 1351 -4482.69 -44.0908 -83.7908 -42.1801 -4554.65 75.2122 -87.9347 78.0872 -4128.14 ENERGY: 1351 3126.0192 4020.3316 5653.2174 13.1859 -108753.3317 4235.6942 0.0000 0.0000 0.0000 -91704.8833 0.0000 -91704.8833 -91704.8833 0.0000 -4409.8323 -4388.4980 369451.9076 -4409.8323 -4388.4980 PRESSURE: 1352 -4484.47 -49.1227 -87.8315 -49.1227 -4530.67 82.0144 -87.8315 82.0144 -4145 GPRESSURE: 1352 -4475.01 -43.6051 -81.727 -44.5365 -4537.86 79.9531 -85.6915 82.7182 -4132.58 ENERGY: 1352 3141.3363 4021.0425 5652.6083 13.2908 -108747.5293 4242.2722 0.0000 0.0000 0.0000 -91676.9792 0.0000 -91676.9792 -91676.9792 0.0000 -4386.7113 -4381.8180 369451.9076 -4386.7113 -4381.8180 LINE MINIMIZER BRACKET: DX 0.000584196 0.00116839 DU -0.195394 27.9041 DUDX -8421.36 7671.67 40111.2 PRESSURE: 1353 -4518.3 -40.8347 -87.5836 -40.8347 -4578.83 76.3187 -87.5836 76.3187 -4159.06 GPRESSURE: 1353 -4484.55 -44.2313 -84.1111 -41.6366 -4558.63 74.0022 -88.2921 76.9066 -4127.33 ENERGY: 1353 3126.3646 4021.3493 5653.4058 13.1693 -108754.7993 4234.5767 0.0000 0.0000 0.0000 -91705.9336 0.0000 -91705.9336 -91705.9336 0.0000 -4418.7284 -4390.1696 369451.9076 -4418.7284 -4390.1696 LINE MINIMIZER BRACKET: DX 0.000304301 0.000279895 DU -1.24573 1.05033 DUDX -8421.36 -47.4168 7671.67 PRESSURE: 1354 -4517.31 -41.0085 -87.5807 -41.0085 -4577.6 76.4441 -87.5807 76.4441 -4158.42 GPRESSURE: 1354 -4484.34 -44.2384 -84.0663 -41.7108 -4558.25 74.1319 -88.2436 77.0328 -4127.39 ENERGY: 1354 3126.2604 4021.2268 5653.3862 13.1708 -108754.6452 4234.6808 0.0000 0.0000 0.0000 -91705.9202 0.0000 -91705.9202 -91705.9202 0.0000 -4417.7739 -4389.9947 369451.9076 -4417.7739 -4389.9947 LINE MINIMIZER BRACKET: DX 0.000304301 2.79895e-05 DU -1.24573 0.0134345 DUDX -8421.36 -47.4168 724.238 PRESSURE: 1355 -4518.2 -40.8521 -87.5845 -40.8521 -4578.7 76.3297 -87.5845 76.3297 -4158.99 GPRESSURE: 1355 -4484.53 -44.2322 -84.1077 -41.6437 -4558.59 74.0137 -88.2886 76.918 -4127.34 ENERGY: 1355 3126.3535 4021.3368 5653.4038 13.1695 -108754.7832 4234.5870 0.0000 0.0000 0.0000 -91705.9325 0.0000 -91705.9325 -91705.9325 0.0000 -4418.6317 -4390.1514 369451.9076 -4418.6317 -4390.1514 LINE MINIMIZER BRACKET: DX 0.000304301 2.79895e-06 DU -1.24573 0.00111182 DUDX -8421.36 -47.4168 29.6746 PRESSURE: 1356 -4518.29 -40.8364 -87.5845 -40.8364 -4578.81 76.32 -87.5845 76.32 -4159.05 GPRESSURE: 1356 -4484.55 -44.2315 -84.1115 -41.6374 -4558.62 74.0035 -88.2925 76.908 -4127.33 ENERGY: 1356 3126.3635 4021.3481 5653.4056 13.1693 -108754.7972 4234.5777 0.0000 0.0000 0.0000 -91705.9330 0.0000 -91705.9330 -91705.9330 0.0000 -4418.7182 -4390.1672 369451.9076 -4418.7182 -4390.1672 LINE MINIMIZER BRACKET: DX 0.000304301 2.79895e-07 DU -1.24573 0.000640642 DUDX -8421.36 -47.4168 -39.6985 PRESSURE: 1357 -4518.3 -40.8347 -87.5836 -40.8347 -4578.83 76.3187 -87.5836 76.3187 -4159.06 GPRESSURE: 1357 -4484.55 -44.2313 -84.1111 -41.6366 -4558.63 74.0022 -88.2921 76.9066 -4127.33 ENERGY: 1357 3126.3646 4021.3493 5653.4058 13.1693 -108754.7993 4234.5767 0.0000 0.0000 0.0000 -91705.9336 0.0000 -91705.9336 -91705.9336 0.0000 -4418.7284 -4390.1696 369451.9076 -4418.7284 -4390.1696 LINE MINIMIZER REDUCING GRADIENT FROM 20336.9 TO 20.3369 PRESSURE: 1358 -4483.72 -44.2058 -87.634 -44.2058 -4552.35 82.3595 -87.634 82.3595 -4125.47 GPRESSURE: 1358 -4478.5 -46.4866 -84.4105 -45.3805 -4554.82 78.8037 -88.6506 82.3337 -4123.93 ENERGY: 1358 3116.3654 4018.9727 5652.9010 13.1818 -108752.7243 4236.1767 0.0000 0.0000 0.0000 -91715.1268 0.0000 -91715.1268 -91715.1268 0.0000 -4387.1820 -4385.7485 369451.9076 -4387.1820 -4385.7485 PRESSURE: 1359 -4453.74 -47.5199 -87.5937 -47.5199 -4530.68 88.4668 -87.5937 88.4668 -4096.87 GPRESSURE: 1359 -4472.66 -48.6801 -84.5721 -49.0477 -4551.21 83.6462 -88.8797 87.8009 -4120.89 ENERGY: 1359 3111.6014 4018.2128 5652.4657 13.2222 -108750.8360 4238.3503 0.0000 0.0000 0.0000 -91716.9836 0.0000 -91716.9836 -91716.9836 0.0000 -4360.4276 -4381.5858 369451.9076 -4360.4276 -4381.5858 PRESSURE: 1360 -4407.67 -54.103 -87.2383 -54.103 -4501.25 100.587 -87.2383 100.587 -4054.44 GPRESSURE: 1360 -4461.78 -52.9863 -84.4895 -56.2515 -4544.11 93.2546 -88.9323 98.6092 -4115.69 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1360 3117.7568 4021.5258 5651.8041 13.3880 -108747.5312 4244.5186 0.0000 0.0000 0.0000 -91698.5378 0.0000 -91698.5378 -91698.5378 0.0000 -4321.1196 -4373.8616 369451.9076 -4321.1196 -4373.8616 LINE MINIMIZER BRACKET: DX 0.000633488 0.00126698 DU -1.85685 18.4458 DUDX -8705.88 2936.61 26322.2 PRESSURE: 1361 -4460.8 -46.6942 -87.6043 -46.6942 -4535.67 86.9283 -87.6043 86.9283 -4103.61 GPRESSURE: 1361 -4474.1 -48.1369 -84.5369 -48.1361 -4552.11 82.4277 -88.8277 86.4252 -4121.67 ENERGY: 1361 3112.3029 4018.2516 5652.5681 13.2095 -108751.3113 4237.7513 0.0000 0.0000 0.0000 -91717.2281 0.0000 -91717.2281 -91717.2281 0.0000 -4366.6952 -4382.6249 369451.9076 -4366.6952 -4382.6249 LINE MINIMIZER BRACKET: DX 0.000474969 0.000158519 DU -2.10132 0.244468 DUDX -8705.88 20.788 2936.61 PRESSURE: 1362 -4463.02 -46.4198 -87.6056 -46.4198 -4537.21 86.4631 -87.6056 86.4631 -4105.66 GPRESSURE: 1362 -4474.57 -47.9477 -84.5237 -47.8355 -4552.36 82.0576 -88.8087 86.0087 -4121.87 ENERGY: 1362 3112.5769 4018.2828 5652.5996 13.2060 -108751.4521 4237.5790 0.0000 0.0000 0.0000 -91717.2078 0.0000 -91717.2078 -91717.2078 0.0000 -4368.6273 -4382.9347 369451.9076 -4368.6273 -4382.9347 LINE MINIMIZER BRACKET: DX 4.74969e-05 0.000158519 DU -0.0202749 0.244468 DUDX -852.375 20.788 2936.61 PRESSURE: 1363 -4461.02 -46.6734 -87.605 -46.6734 -4535.82 86.8809 -87.605 86.8809 -4103.82 GPRESSURE: 1363 -4474.14 -48.1247 -84.5361 -48.1126 -4552.13 82.3903 -88.8268 86.3833 -4121.7 ENERGY: 1363 3112.3290 4018.2543 5652.5712 13.2091 -108751.3261 4237.7339 0.0000 0.0000 0.0000 -91717.2287 0.0000 -91717.2287 -91717.2287 0.0000 -4366.8879 -4382.6567 369451.9076 -4366.8879 -4382.6567 LINE MINIMIZER BRACKET: DX 4.27472e-05 4.74969e-06 DU -0.0208458 0.000570877 DUDX -852.375 -66.433 20.788 PRESSURE: 1364 -4460.98 -46.6785 -87.6042 -46.6785 -4535.79 86.8895 -87.6042 86.8895 -4103.79 GPRESSURE: 1364 -4474.14 -48.1282 -84.5356 -48.1183 -4552.13 82.3972 -88.8263 86.3908 -4121.7 ENERGY: 1364 3112.3243 4018.2538 5652.5706 13.2092 -108751.3248 4237.7370 0.0000 0.0000 0.0000 -91717.2299 0.0000 -91717.2299 -91717.2299 0.0000 -4366.8550 -4382.6524 369451.9076 -4366.8550 -4382.6524 LINE MINIMIZER BRACKET: DX 8.45373e-07 3.90432e-06 DU -0.00129268 0.00186356 DUDX -66.433 -50.905 20.788 PRESSURE: 1365 -4460.97 -46.6782 -87.604 -46.6782 -4535.78 86.8938 -87.604 86.8938 -4103.77 GPRESSURE: 1365 -4474.13 -48.1271 -84.5354 -48.1183 -4552.13 82.4004 -88.8261 86.3947 -4121.69 ENERGY: 1365 3112.3222 4018.2536 5652.5704 13.2092 -108751.3246 4237.7384 0.0000 0.0000 0.0000 -91717.2309 0.0000 -91717.2309 -91717.2309 0.0000 -4366.8402 -4382.6509 369451.9076 -4366.8402 -4382.6509 LINE MINIMIZER BRACKET: DX 3.90432e-07 3.51388e-06 DU -0.000923577 0.00278713 DUDX -50.905 -43.7465 20.788 PRESSURE: 1366 -4460.95 -46.6804 -87.6052 -46.6804 -4535.77 86.8995 -87.6052 86.8995 -4103.75 GPRESSURE: 1366 -4474.13 -48.1287 -84.5369 -48.1208 -4552.12 82.4055 -88.8277 86.4001 -4121.69 ENERGY: 1366 3112.3202 4018.2534 5652.5702 13.2092 -108751.3216 4237.7397 0.0000 0.0000 0.0000 -91717.2289 0.0000 -91717.2289 -91717.2289 0.0000 -4366.8239 -4382.6464 369451.9076 -4366.8239 -4382.6464 LINE MINIMIZER BRACKET: DX 3.90432e-07 3.51388e-07 DU -0.000923577 0.00197975 DUDX -50.905 -43.7465 -37.2908 PRESSURE: 1367 -4460.97 -46.6782 -87.604 -46.6782 -4535.78 86.8938 -87.604 86.8938 -4103.77 GPRESSURE: 1367 -4474.13 -48.1271 -84.5354 -48.1183 -4552.13 82.4004 -88.8261 86.3947 -4121.69 ENERGY: 1367 3112.3222 4018.2536 5652.5704 13.2092 -108751.3246 4237.7384 0.0000 0.0000 0.0000 -91717.2309 0.0000 -91717.2309 -91717.2309 0.0000 -4366.8402 -4382.6509 369451.9076 -4366.8402 -4382.6509 LINE MINIMIZER REDUCING GRADIENT FROM 25773.8 TO 25.7738 PRESSURE: 1368 -4472.27 -45.235 -88.3122 -45.235 -4550.06 81.0309 -88.3122 81.0309 -4108.45 GPRESSURE: 1368 -4477.62 -48.536 -86.5426 -47.6984 -4553.96 78.7467 -91.3391 79.1179 -4120.15 ENERGY: 1368 3114.0135 4020.7515 5652.1009 13.2459 -108769.2091 4240.8392 0.0000 0.0000 0.0000 -91728.2581 0.0000 -91728.2581 -91728.2581 0.0000 -4376.9271 -4383.9113 369451.9076 -4376.9271 -4383.9113 PRESSURE: 1369 -4488.96 -43.8795 -88.8012 -43.8795 -4570.09 75.0149 -88.8012 75.0149 -4119.47 GPRESSURE: 1369 -4480.99 -48.9704 -88.2895 -47.2994 -4555.87 74.9831 -93.5854 71.7093 -4119.07 ENERGY: 1369 3119.8979 4024.9602 5651.7010 13.3086 -108787.4186 4244.6660 0.0000 0.0000 0.0000 -91732.8850 0.0000 -91732.8850 -91732.8850 0.0000 -4392.8405 -4385.3082 369451.9076 -4392.8405 -4385.3082 PRESSURE: 1370 -4538.26 -41.389 -89.8136 -41.389 -4626.37 62.4414 -89.8136 62.4414 -4158.63 GPRESSURE: 1370 -4487.15 -49.8667 -91.7078 -46.5505 -4558.72 67.098 -97.9772 56.4849 -4116.43 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1370 3144.3911 4038.5061 5651.1107 13.5120 -108823.8988 4254.6389 0.0000 0.0000 0.0000 -91721.7400 0.0000 -91721.7400 -91721.7400 0.0000 -4441.0857 -4387.4336 369451.9076 -4441.0857 -4387.4336 LINE MINIMIZER BRACKET: DX 0.000555302 0.0011106 DU -4.62689 11.1451 DUDX -14054.7 -2231.17 21851.9 PRESSURE: 1371 -4492.97 -43.5844 -88.8707 -43.5844 -4574.71 73.787 -88.8707 73.787 -4122.39 GPRESSURE: 1371 -4481.68 -49.0286 -88.6119 -47.1868 -4556.17 74.2122 -94.0021 70.2037 -4118.87 ENERGY: 1371 3121.5806 4026.0071 5651.6294 13.3242 -108791.0730 4245.5214 0.0000 0.0000 0.0000 -91733.0102 0.0000 -91733.0102 -91733.0102 0.0000 -4396.6925 -4385.5745 369451.9076 -4396.6925 -4385.5745 LINE MINIMIZER BRACKET: DX 0.00011106 0.000999544 DU -0.125185 11.2703 DUDX -2231.17 148.879 21851.9 PRESSURE: 1372 -4492.58 -43.6066 -88.8728 -43.6066 -4574.24 73.9071 -88.8728 73.9071 -4122.07 GPRESSURE: 1372 -4481.63 -49.0157 -88.5889 -47.1914 -4556.15 74.2868 -93.969 70.3512 -4118.87 ENERGY: 1372 3121.4048 4025.8994 5651.6364 13.3226 -108790.7062 4245.4345 0.0000 0.0000 0.0000 -91733.0086 0.0000 -91733.0086 -91733.0086 0.0000 -4396.2962 -4385.5471 369451.9076 -4396.2962 -4385.5471 LINE MINIMIZER BRACKET: DX 1.1106e-05 0.000999544 DU -0.00157995 11.2703 DUDX -89.5082 148.879 21851.9 PRESSURE: 1373 -4492.87 -43.5894 -88.8745 -43.5894 -4574.59 73.8252 -88.8745 73.8252 -4122.3 GPRESSURE: 1373 -4481.67 -49.0246 -88.6091 -47.1873 -4556.17 74.2384 -93.9975 70.2491 -4118.86 ENERGY: 1373 3121.5355 4025.9795 5651.6312 13.3238 -108790.9768 4245.4991 0.0000 0.0000 0.0000 -91733.0076 0.0000 -91733.0076 -91733.0076 0.0000 -4396.5884 -4385.5652 369451.9076 -4396.5884 -4385.5652 LINE MINIMIZER BRACKET: DX 2.83963e-06 0.000999544 DU -0.00258469 11.2703 DUDX 87.9509 148.879 21851.9 PRESSURE: 1374 -4492.97 -43.5844 -88.8707 -43.5844 -4574.71 73.7869 -88.8707 73.7869 -4122.39 GPRESSURE: 1374 -4481.68 -49.0286 -88.6119 -47.1868 -4556.17 74.2121 -94.0022 70.2037 -4118.87 ENERGY: 1374 3121.5806 4026.0071 5651.6294 13.3242 -108791.0730 4245.5214 0.0000 0.0000 0.0000 -91733.0102 0.0000 -91733.0102 -91733.0102 0.0000 -4396.6925 -4385.5745 369451.9076 -4396.6925 -4385.5745 LINE MINIMIZER REDUCING GRADIENT FROM 22880.8 TO 22.8808 PRESSURE: 1375 -4519.93 -45.3797 -89.4323 -45.3797 -4595.4 73.6922 -89.4323 73.6922 -4140.22 GPRESSURE: 1375 -4488.35 -53.1062 -88.5216 -50.6967 -4560.15 76.9489 -93.1105 69.7681 -4109.61 ENERGY: 1375 3127.5327 4030.9819 5651.2127 13.2789 -108814.4289 4249.5159 0.0000 0.0000 0.0000 -91741.9068 0.0000 -91741.9068 -91741.9068 0.0000 -4418.5189 -4386.0331 369451.9076 -4418.5189 -4386.0331 PRESSURE: 1376 -4552.01 -47.097 -90.0011 -47.097 -4621.4 73.7115 -90.0011 73.7115 -4164.11 GPRESSURE: 1376 -4495.08 -57.1387 -88.3004 -54.1695 -4564.23 79.7406 -92.086 69.372 -4100.96 ENERGY: 1376 3139.7081 4037.7268 5650.8672 13.2443 -108838.0070 4254.1910 0.0000 0.0000 0.0000 -91742.2696 0.0000 -91742.2696 -91742.2696 0.0000 -4445.8392 -4386.7531 369451.9076 -4445.8392 -4386.7531 PRESSURE: 1377 -4631.92 -50.3943 -91.1837 -50.3943 -4688.79 73.7823 -91.1837 73.7823 -4229.79 GPRESSURE: 1377 -4509.18 -65.1876 -87.4567 -61.0563 -4572.11 85.2556 -89.6426 68.5271 -4085.09 ENERGY: 1377 3182.7908 4056.5392 5650.3926 13.2082 -108885.7978 4265.7062 0.0000 0.0000 0.0000 -91717.1608 0.0000 -91717.1608 -91717.1608 0.0000 -4516.8325 -4388.7932 369451.9076 -4516.8325 -4388.7932 LINE MINIMIZER BRACKET: DX 0.000583969 0.00116794 DU -0.362788 25.1088 DUDX -8190.23 6568.18 36384.1 PRESSURE: 1378 -4536.72 -46.2707 -89.7012 -46.2707 -4608.88 73.6818 -89.7012 73.6818 -4152.39 GPRESSURE: 1378 -4492 -55.2547 -88.376 -52.5397 -4562.36 78.4474 -92.5349 69.5369 -4104.78 ENERGY: 1378 3133.3737 4034.4260 5651.0162 13.2588 -108827.1942 4251.9691 0.0000 0.0000 0.0000 -91743.1505 0.0000 -91743.1505 -91743.1505 0.0000 -4432.6636 -4386.3786 369451.9076 -4432.6636 -4386.3786 LINE MINIMIZER BRACKET: DX 0.000317215 0.000266754 DU -1.24367 0.880878 DUDX -8190.23 -183.481 6568.18 PRESSURE: 1379 -4538.19 -46.3376 -89.7254 -46.3376 -4610.09 73.6781 -89.7254 73.6781 -4153.51 GPRESSURE: 1379 -4492.29 -55.4261 -88.362 -52.6871 -4562.56 78.5719 -92.4862 69.5149 -4104.4 ENERGY: 1379 3133.9486 4034.7394 5651.0006 13.2572 -108828.2746 4252.1847 0.0000 0.0000 0.0000 -91743.1440 0.0000 -91743.1440 -91743.1440 0.0000 -4433.9310 -4386.4160 369451.9076 -4433.9310 -4386.4160 LINE MINIMIZER BRACKET: DX 0.000317215 2.66754e-05 DU -1.24367 0.00645291 DUDX -8190.23 -183.481 490.662 PRESSURE: 1380 -4537.04 -46.2803 -89.706 -46.2803 -4609.14 73.6827 -89.706 73.6827 -4152.63 GPRESSURE: 1380 -4492.06 -55.2872 -88.373 -52.5668 -4562.41 78.4762 -92.5228 69.535 -4104.69 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1380 3133.4966 4034.4933 5651.0128 13.2584 -108827.4275 4252.0155 0.0000 0.0000 0.0000 -91743.1509 0.0000 -91743.1509 -91743.1509 0.0000 -4432.9362 -4386.3870 369451.9076 -4432.9362 -4386.3870 LINE MINIMIZER BRACKET: DX 5.75292e-06 2.09225e-05 DU -0.000369809 0.00682272 DUDX -183.481 -38.0536 490.662 PRESSURE: 1381 -4537.16 -46.2851 -89.7098 -46.2851 -4609.24 73.6832 -89.7098 73.6832 -4152.72 GPRESSURE: 1381 -4492.09 -55.3008 -88.374 -52.5778 -4562.43 78.4863 -92.5201 69.5343 -4104.66 ENERGY: 1381 3133.5414 4034.5178 5651.0116 13.2583 -108827.5146 4252.0324 0.0000 0.0000 0.0000 -91743.1531 0.0000 -91743.1531 -91743.1531 0.0000 -4433.0379 -4386.3925 369451.9076 -4433.0379 -4386.3925 LINE MINIMIZER BRACKET: DX 2.09225e-06 1.88302e-05 DU -0.00220904 0.00903176 DUDX -38.0536 14.8428 490.662 LINE MINIMIZER REDUCING GRADIENT FROM 20550.6 TO 20.5506 PRESSURE: 1382 -4524.12 -45.6642 -91.7514 -45.6642 -4594.57 74.1947 -91.7514 74.1947 -4134.3 GPRESSURE: 1382 -4491.98 -55.0714 -90.3341 -53.0678 -4565.79 78.5261 -92.0186 69.7651 -4096.51 ENERGY: 1382 3128.3146 4035.9247 5650.5497 13.1420 -108835.3304 4255.0343 0.0000 0.0000 0.0000 -91752.3650 0.0000 -91752.3650 -91752.3650 0.0000 -4417.6608 -4384.7599 369451.9076 -4417.6608 -4384.7599 PRESSURE: 1383 -4515.74 -45.1005 -93.8235 -45.1005 -4584.13 74.7864 -93.8235 74.7864 -4120.94 GPRESSURE: 1383 -4491.99 -54.855 -92.2708 -53.5769 -4568.84 78.5561 -91.5102 69.9984 -4088.62 ENERGY: 1383 3127.4498 4039.0418 5650.1614 13.0624 -108843.1894 4258.6380 0.0000 0.0000 0.0000 -91754.8361 0.0000 -91754.8361 -91754.8361 0.0000 -4406.9350 -4383.1493 369451.9076 -4406.9350 -4383.1493 PRESSURE: 1384 -4512.9 -44.2775 -97.7776 -44.2775 -4577.36 76.3368 -97.7776 76.3368 -4109.43 GPRESSURE: 1384 -4492.34 -54.5772 -95.819 -54.8289 -4575.36 78.833 -90.1677 70.673 -4073.67 ENERGY: 1384 3138.7189 4050.4139 5649.6102 13.0148 -108859.5539 4267.7448 0.0000 0.0000 0.0000 -91740.0514 0.0000 -91740.0514 -91740.0514 0.0000 -4399.8985 -4380.4562 369451.9076 -4399.8985 -4380.4562 LINE MINIMIZER BRACKET: DX 0.000609614 0.00121923 DU -2.47109 14.7848 DUDX -9646.32 1253.01 23109.4 PRESSURE: 1385 -4516.47 -45.1736 -93.5856 -45.1736 -4585.13 74.7303 -93.5856 74.7303 -4122.21 GPRESSURE: 1385 -4491.97 -54.8908 -92.0484 -53.525 -4568.48 78.5699 -91.579 69.9864 -4089.49 ENERGY: 1385 3127.3256 4038.5847 5650.2033 13.0698 -108842.2368 4258.1804 0.0000 0.0000 0.0000 -91754.8728 0.0000 -91754.8728 -91754.8728 0.0000 -4407.9363 -4383.3153 369451.9076 -4407.9363 -4383.3153 LINE MINIMIZER BRACKET: DX 0.000537641 7.19723e-05 DU -2.50777 0.0366816 DUDX -9646.32 -34.3607 1253.01 PRESSURE: 1386 -4516.41 -45.1682 -93.6128 -45.1682 -4585.04 74.7355 -93.6128 74.7355 -4122.08 GPRESSURE: 1386 -4491.98 -54.8885 -92.0742 -53.5325 -4568.54 78.5683 -91.5757 69.9871 -4089.41 ENERGY: 1386 3127.3353 4038.6293 5650.1991 13.0691 -108842.3433 4258.2258 0.0000 0.0000 0.0000 -91754.8846 0.0000 -91754.8846 -91754.8846 0.0000 -4407.8451 -4383.3108 369451.9076 -4407.8451 -4383.3108 LINE MINIMIZER BRACKET: DX 7.19723e-06 6.47751e-05 DU -0.0118292 0.0485108 DUDX -34.3607 94.3431 1253.01 PRESSURE: 1387 -4516.41 -45.1688 -93.6087 -45.1688 -4585.05 74.7346 -93.6087 74.7346 -4122.09 GPRESSURE: 1387 -4491.98 -54.8888 -92.0703 -53.5317 -4568.53 78.5681 -91.5747 69.9866 -4089.42 ENERGY: 1387 3127.3343 4038.6249 5650.1995 13.0691 -108842.3311 4258.2213 0.0000 0.0000 0.0000 -91754.8820 0.0000 -91754.8820 -91754.8820 0.0000 -4407.8525 -4383.3096 369451.9076 -4407.8525 -4383.3096 LINE MINIMIZER BRACKET: DX 7.19723e-07 6.47751e-05 DU -0.00266732 0.0485108 DUDX 81.4361 94.3431 1253.01 PRESSURE: 1388 -4516.41 -45.1682 -93.6128 -45.1682 -4585.04 74.7355 -93.6128 74.7355 -4122.08 GPRESSURE: 1388 -4491.98 -54.8885 -92.0742 -53.5325 -4568.54 78.5683 -91.5756 69.9871 -4089.41 ENERGY: 1388 3127.3353 4038.6293 5650.1991 13.0691 -108842.3433 4258.2258 0.0000 0.0000 0.0000 -91754.8846 0.0000 -91754.8846 -91754.8846 0.0000 -4407.8451 -4383.3108 369451.9076 -4407.8451 -4383.3108 LINE MINIMIZER REDUCING GRADIENT FROM 22940.1 TO 22.9401 PRESSURE: 1389 -4485.65 -48.0781 -95.3244 -48.0781 -4557.43 73.6936 -95.3244 73.6936 -4091.26 GPRESSURE: 1389 -4487.76 -55.0114 -93.4575 -54.2658 -4563.87 78.2991 -91.86 69.7899 -4088.3 ENERGY: 1389 3116.8246 4037.7476 5649.7401 13.0576 -108843.3933 4261.5132 0.0000 0.0000 0.0000 -91764.5101 0.0000 -91764.5101 -91764.5101 0.0000 -4378.1138 -4379.9754 369451.9076 -4378.1138 -4379.9754 PRESSURE: 1390 -4460.04 -51.1728 -96.9735 -51.1728 -4534.91 72.6015 -96.9735 72.6015 -4066.08 GPRESSURE: 1390 -4483.59 -55.2995 -94.7258 -55.1488 -4559.14 77.9512 -92.0425 69.4856 -4087.39 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1390 3110.9704 4038.4497 5649.3629 13.0848 -108844.6177 4265.4886 0.0000 0.0000 0.0000 -91767.2613 0.0000 -91767.2613 -91767.2613 0.0000 -4353.6766 -4376.7060 369451.9076 -4353.6766 -4376.7060 PRESSURE: 1391 -4424.21 -57.1978 -100.583 -57.1978 -4505.12 70.0992 -100.583 70.0992 -4032.28 GPRESSURE: 1391 -4475.38 -55.6454 -97.4048 -56.7033 -4549.44 76.8998 -92.5976 68.5183 -4085.8 ENERGY: 1391 3113.2696 4044.6082 5648.8528 13.2539 -108847.5290 4275.6101 0.0000 0.0000 0.0000 -91751.9343 0.0000 -91751.9343 -91751.9343 0.0000 -4320.5361 -4370.2046 369451.9076 -4320.5361 -4370.2046 LINE MINIMIZER BRACKET: DX 0.000568987 0.00113797 DU -2.75123 15.327 DUDX -10849.5 1284.62 25787.5 PRESSURE: 1392 -4462.5 -50.8499 -96.8209 -50.8499 -4537.01 72.7353 -96.8209 72.7353 -4068.49 GPRESSURE: 1392 -4484.04 -55.2725 -94.6151 -55.0614 -4559.61 78.0079 -92.0449 69.5362 -4087.5 ENERGY: 1392 3111.3660 4038.3016 5649.3986 13.0801 -108844.4873 4265.0383 0.0000 0.0000 0.0000 -91767.3026 0.0000 -91767.3026 -91767.3026 0.0000 -4355.9998 -4377.0524 369451.9076 -4355.9998 -4377.0524 LINE MINIMIZER BRACKET: DX 0.000509269 5.97174e-05 DU -2.79252 0.0412892 DUDX -10849.5 8.04367 1284.62 LINE MINIMIZER REDUCING GRADIENT FROM 21570 TO 21.57 PRESSURE: 1393 -4458.67 -49.9903 -96.3313 -49.9903 -4538.6 76.2941 -96.3313 76.2941 -4059.94 GPRESSURE: 1393 -4480.74 -52.7537 -93.4912 -53.5208 -4553.46 82.3973 -93.2678 72.3923 -4076.05 ENERGY: 1393 3112.0149 4036.9053 5648.9950 13.0830 -108856.6100 4269.1137 0.0000 0.0000 0.0000 -91776.4980 0.0000 -91776.4980 -91776.4980 0.0000 -4352.4033 -4370.0828 369451.9076 -4352.4033 -4370.0828 PRESSURE: 1394 -4459.84 -49.1683 -95.8828 -49.1683 -4545.11 79.7413 -95.8828 79.7413 -4056.96 GPRESSURE: 1394 -4477.64 -50.1822 -92.2631 -51.9493 -4547.3 86.6434 -94.38 75.1145 -4064.97 ENERGY: 1394 3117.2536 4037.0954 5648.6575 13.0990 -108868.9960 4273.8350 0.0000 0.0000 0.0000 -91779.0556 0.0000 -91779.0556 -91779.0556 0.0000 -4353.9694 -4363.3028 369451.9076 -4353.9694 -4363.3028 PRESSURE: 1395 -4476.47 -47.5454 -94.7533 -47.5454 -4572.77 86.5654 -94.7533 86.5654 -4066.69 GPRESSURE: 1395 -4471.36 -44.8346 -89.1252 -48.597 -4534.84 95.1038 -95.9236 80.4853 -4042.92 ENERGY: 1395 3141.5927 4042.2554 5648.1792 13.1709 -108894.0379 4285.3065 0.0000 0.0000 0.0000 -91763.5331 0.0000 -91763.5331 -91763.5331 0.0000 -4371.9761 -4349.7058 369451.9076 -4371.9761 -4349.7058 LINE MINIMIZER BRACKET: DX 0.00058339 0.00116678 DU -2.55753 15.5224 DUDX -10030.5 1579.99 25103.5 PRESSURE: 1396 -4459.41 -49.2838 -95.953 -49.2838 -4543.98 79.2729 -95.953 79.2729 -4057.04 GPRESSURE: 1396 -4478.05 -50.5347 -92.4479 -52.167 -4548.13 86.069 -94.2551 74.7406 -4066.42 ENERGY: 1396 3116.2953 4036.9789 5648.6985 13.0961 -108867.3500 4273.1717 0.0000 0.0000 0.0000 -91779.1096 0.0000 -91779.1096 -91779.1096 0.0000 -4353.4762 -4364.2017 369451.9076 -4353.4762 -4364.2017 LINE MINIMIZER BRACKET: DX 0.000506112 7.72772e-05 DU -2.61158 0.0540514 DUDX -10030.5 37.1157 1579.99 PRESSURE: 1397 -4459.23 -49.3834 -95.9815 -49.3834 -4543.26 78.9381 -95.9815 78.9381 -4057.16 GPRESSURE: 1397 -4478.38 -50.7892 -92.5465 -52.3341 -4548.65 85.6634 -94.1516 74.4705 -4067.39 ENERGY: 1397 3115.7115 4036.9177 5648.7259 13.0943 -108866.2874 4272.7436 0.0000 0.0000 0.0000 -91779.0944 0.0000 -91779.0944 -91779.0944 0.0000 -4353.2157 -4364.8048 369451.9076 -4353.2157 -4364.8048 LINE MINIMIZER BRACKET: DX 5.06112e-05 7.72772e-05 DU -0.0152185 0.0540514 DUDX -972.296 37.1157 1579.99 PRESSURE: 1398 -4459.38 -49.2916 -95.9492 -49.2916 -4543.9 79.2378 -95.9492 79.2378 -4057.04 GPRESSURE: 1398 -4478.07 -50.5579 -92.4511 -52.1816 -4548.18 86.0264 -94.2386 74.7114 -4066.52 ENERGY: 1398 3116.2354 4036.9722 5648.7012 13.0959 -108867.2388 4273.1287 0.0000 0.0000 0.0000 -91779.1055 0.0000 -91779.1055 -91779.1055 0.0000 -4353.4434 -4364.2568 369451.9076 -4353.4434 -4364.2568 LINE MINIMIZER BRACKET: DX 5.06112e-06 7.72772e-05 DU -0.00407767 0.0540514 DUDX -63.978 37.1157 1579.99 PRESSURE: 1399 -4459.42 -49.2846 -95.9522 -49.2846 -4543.97 79.2708 -95.9522 79.2708 -4057.04 GPRESSURE: 1399 -4478.06 -50.5368 -92.4478 -52.1684 -4548.14 86.0662 -94.253 74.7391 -4066.43 ENERGY: 1399 3116.2893 4036.9782 5648.6987 13.0961 -108867.3413 4273.1674 0.0000 0.0000 0.0000 -91779.1117 0.0000 -91779.1117 -91779.1117 0.0000 -4353.4755 -4364.2099 369451.9076 -4353.4755 -4364.2099 LINE MINIMIZER BRACKET: DX 4.55501e-06 5.06112e-07 DU -0.00611037 0.0020327 DUDX -63.978 27.0238 37.1157 PRESSURE: 1400 -4459.42 -49.2853 -95.9519 -49.2853 -4543.97 79.2681 -95.9519 79.2681 -4057.04 GPRESSURE: 1400 -4478.06 -50.5389 -92.4481 -52.1697 -4548.14 86.0629 -94.2516 74.7369 -4066.44 TIMING: 1400 CPU: 16.2941, 0.011017/step Wall: 16.2941, 0.011017/step, 0.00795675 hours remaining, 3744.484375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1400 3116.2839 4036.9776 5648.6990 13.0960 -108867.3323 4273.1635 0.0000 0.0000 0.0000 -91779.1123 0.0000 -91779.1123 -91779.1123 0.0000 -4353.4735 -4364.2157 369451.9076 -4353.4735 -4364.2157 LINE MINIMIZER BRACKET: DX 4.09951e-06 4.55501e-07 DU -0.00670811 0.000597736 DUDX -63.978 17.9332 27.0238 LINE MINIMIZER REDUCING GRADIENT FROM 22208.4 TO 22.2084 PRESSURE: 1401 -4476.74 -48.2915 -97.5766 -48.2915 -4556.57 79.4479 -97.5766 79.4479 -4070.59 GPRESSURE: 1401 -4476.8 -46.8389 -92.9618 -50.182 -4542.84 84.5084 -96.9238 72.1296 -4059.6 ENERGY: 1401 3122.7809 4036.1714 5648.3417 13.1323 -108885.6845 4277.0252 0.0000 0.0000 0.0000 -91788.2330 0.0000 -91788.2330 -91788.2330 0.0000 -4367.9669 -4359.7458 369451.9076 -4367.9669 -4359.7458 PRESSURE: 1402 -4499.11 -47.2553 -99.0749 -47.2553 -4574.03 79.6266 -99.0749 79.6266 -4089.77 GPRESSURE: 1402 -4475.61 -43.0236 -93.3372 -48.0794 -4537.42 82.9332 -99.4602 69.4995 -4053.09 ENERGY: 1402 3134.1049 4036.9913 5648.0449 13.1964 -108904.1608 4281.5540 0.0000 0.0000 0.0000 -91790.2693 0.0000 -91790.2693 -91790.2693 0.0000 -4387.6362 -4355.3746 369451.9076 -4387.6362 -4355.3746 PRESSURE: 1403 -4559.09 -45.5469 -101.49 -45.5469 -4623.8 79.7145 -101.49 79.7145 -4144.3 GPRESSURE: 1403 -4473.6 -35.5223 -93.4939 -44.0364 -4526.41 79.5393 -103.922 64.0255 -4040.37 ENERGY: 1403 3171.3314 4043.5156 5647.6333 13.4098 -108941.4415 4292.7007 0.0000 0.0000 0.0000 -91772.8509 0.0000 -91772.8509 -91772.8509 0.0000 -4442.3952 -4346.7922 369451.9076 -4442.3952 -4346.7922 LINE MINIMIZER BRACKET: DX 0.000568517 0.00113703 DU -2.03622 17.4184 DUDX -9810.17 2656.52 27890 PRESSURE: 1404 -4493.9 -47.5348 -98.7706 -47.5348 -4569.88 79.5913 -98.7706 79.5913 -4085.24 GPRESSURE: 1404 -4475.83 -43.901 -93.2748 -48.5911 -4538.56 83.2712 -98.9361 70.0637 -4054.47 ENERGY: 1404 3131.2883 4036.6804 5648.1030 13.1804 -108900.2066 4280.5328 0.0000 0.0000 0.0000 -91790.4217 0.0000 -91790.4217 -91790.4217 0.0000 -4383.0051 -4356.2884 369451.9076 -4383.0051 -4356.2884 LINE MINIMIZER BRACKET: DX 0.000447466 0.000121051 DU -2.18866 0.152434 DUDX -9810.17 -4.85796 2656.52 LINE MINIMIZER REDUCING GRADIENT FROM 20993 TO 20.993 PRESSURE: 1405 -4494.83 -52.968 -100.911 -52.968 -4560.06 82.0014 -100.911 82.0014 -4081.61 GPRESSURE: 1405 -4473.71 -47.872 -93.1058 -53.5547 -4535.05 82.6033 -99.4894 70.3309 -4053.91 ENERGY: 1405 3130.9498 4033.3218 5647.7357 13.2992 -108908.8451 4284.5890 0.0000 0.0000 0.0000 -91798.9496 0.0000 -91798.9496 -91798.9496 0.0000 -4378.8346 -4354.2219 369451.9076 -4378.8346 -4354.2219 PRESSURE: 1406 -4500.58 -58.4228 -102.964 -58.4228 -4554.9 84.2609 -102.964 84.2609 -4083.14 GPRESSURE: 1406 -4471.65 -51.8145 -92.7442 -58.5138 -4531.42 81.792 -99.8493 70.4614 -4053.55 ENERGY: 1406 3135.8708 4031.5008 5647.4344 13.4506 -108917.4690 4289.2617 0.0000 0.0000 0.0000 -91799.9507 0.0000 -91799.9507 -91799.9507 0.0000 -4379.5393 -4352.2061 369451.9076 -4379.5393 -4352.2061 PRESSURE: 1407 -4527.24 -69.1781 -106.846 -69.1781 -4559.15 88.3147 -106.846 88.3147 -4101.99 GPRESSURE: 1407 -4468.44 -59.4117 -91.5357 -68.2262 -4524.33 79.8357 -100.029 70.3841 -4053.74 ENERGY: 1407 3161.5066 4032.4707 5647.0260 13.8506 -108935.2557 4300.5301 0.0000 0.0000 0.0000 -91779.8719 0.0000 -91779.8719 -91779.8719 0.0000 -4396.1249 -4348.8376 369451.9076 -4396.1249 -4348.8376 LINE MINIMIZER BRACKET: DX 0.000579498 0.001159 DU -1.00112 20.0789 DUDX -8271.42 4470.68 30100 PRESSURE: 1408 -4497.95 -56.4547 -102.203 -56.4547 -4556.23 83.469 -102.203 83.469 -4081.95 GPRESSURE: 1408 -4472.38 -50.3975 -92.8658 -56.7229 -4532.75 82.1013 -99.7112 70.4364 -4053.62 ENERGY: 1408 3133.4898 4031.9803 5647.5355 13.3923 -108914.3482 4287.5044 0.0000 0.0000 0.0000 -91800.4459 0.0000 -91800.4459 -91800.4459 0.0000 -4378.7110 -4352.9157 369451.9076 -4378.7110 -4352.9157 LINE MINIMIZER BRACKET: DX 0.000370507 0.000208991 DU -1.4963 0.495182 DUDX -8271.42 -129.082 4470.68 PRESSURE: 1409 -4498.19 -56.6547 -102.29 -56.6547 -4556.1 83.5546 -102.29 83.5546 -4082.07 GPRESSURE: 1409 -4472.31 -50.5414 -92.8648 -56.9041 -4532.65 82.0773 -99.7367 70.4452 -4053.63 ENERGY: 1409 3133.6971 4031.9233 5647.5250 13.3979 -108914.6796 4287.6764 0.0000 0.0000 0.0000 -91800.4598 0.0000 -91800.4598 -91800.4598 0.0000 -4378.7856 -4352.8644 369451.9076 -4378.7856 -4352.8644 LINE MINIMIZER BRACKET: DX 2.08991e-05 0.000188092 DU -0.0138862 0.509068 DUDX -129.082 330.667 4470.68 PRESSURE: 1410 -4498.15 -56.6222 -102.275 -56.6222 -4556.11 83.5411 -102.275 83.5411 -4082.03 GPRESSURE: 1410 -4472.32 -50.5182 -92.8647 -56.8752 -4532.66 82.0817 -99.7326 70.4442 -4053.61 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1410 3133.6622 4031.9327 5647.5268 13.3970 -108914.6156 4287.6478 0.0000 0.0000 0.0000 -91800.4492 0.0000 -91800.4492 -91800.4492 0.0000 -4378.7634 -4352.8635 369451.9076 -4378.7634 -4352.8635 LINE MINIMIZER BRACKET: DX 3.4723e-06 0.000188092 DU -0.0105877 0.509068 DUDX 254.27 330.667 4470.68 PRESSURE: 1411 -4498.19 -56.6547 -102.29 -56.6547 -4556.1 83.5546 -102.29 83.5546 -4082.07 GPRESSURE: 1411 -4472.31 -50.5414 -92.8649 -56.9041 -4532.65 82.0773 -99.7367 70.4452 -4053.63 ENERGY: 1411 3133.6971 4031.9233 5647.5250 13.3979 -108914.6796 4287.6764 0.0000 0.0000 0.0000 -91800.4598 0.0000 -91800.4598 -91800.4598 0.0000 -4378.7856 -4352.8644 369451.9076 -4378.7856 -4352.8644 LINE MINIMIZER REDUCING GRADIENT FROM 20730.1 TO 20.7301 PRESSURE: 1412 -4482.87 -54.1656 -98.7977 -54.1656 -4540.95 81.3636 -98.7977 81.3636 -4061.04 GPRESSURE: 1412 -4470.81 -49.7087 -88.0547 -55.5309 -4534.84 79.9753 -95.9341 69.642 -4048.08 ENERGY: 1412 3126.9345 4026.3254 5647.2041 13.4616 -108915.7335 4292.2998 0.0000 0.0000 0.0000 -91809.5082 0.0000 -91809.5082 -91809.5082 0.0000 -4361.6216 -4351.2429 369451.9076 -4361.6216 -4351.2429 PRESSURE: 1413 -4472.17 -51.724 -95.2135 -51.724 -4530.7 79.2605 -95.2135 79.2605 -4045.02 GPRESSURE: 1413 -4469.29 -48.9238 -83.1572 -54.1951 -4537.07 77.9199 -92.0207 68.8699 -4042.58 ENERGY: 1413 3123.8866 4022.0834 5646.9689 13.5507 -108916.8794 4297.5114 0.0000 0.0000 0.0000 -91812.8785 0.0000 -91812.8785 -91812.8785 0.0000 -4349.2959 -4349.6467 369451.9076 -4349.2959 -4349.6467 PRESSURE: 1414 -4465.25 -46.8722 -87.8923 -46.8722 -4524.82 75.0322 -87.8923 75.0322 -4027.78 GPRESSURE: 1414 -4466.83 -47.3924 -73.1829 -51.6071 -4541.62 73.7474 -83.9778 67.1856 -4031.56 ENERGY: 1414 3129.0040 4017.6509 5646.7507 13.8045 -108919.6136 4309.7703 0.0000 0.0000 0.0000 -91802.6332 0.0000 -91802.6332 -91802.6332 0.0000 -4339.2831 -4346.6681 369451.9076 -4339.2831 -4346.6681 LINE MINIMIZER BRACKET: DX 0.000572353 0.00114471 DU -3.37031 10.2453 DUDX -10902.6 -1036.69 18887.7 PRESSURE: 1415 -4470.64 -51.2233 -94.4852 -51.2233 -4529.28 78.8348 -94.4852 78.8348 -4042.34 GPRESSURE: 1415 -4469.03 -48.7556 -82.1651 -53.9194 -4537.57 77.4988 -91.2208 68.705 -4041.42 ENERGY: 1415 3123.7239 4021.3973 5646.9320 13.5715 -108917.1278 4298.6258 0.0000 0.0000 0.0000 -91812.8772 0.0000 -91812.8772 -91812.8772 0.0000 -4347.4190 -4349.3388 369451.9076 -4347.4190 -4349.3388 LINE MINIMIZER BRACKET: DX 0.000572353 0.000114471 DU -3.37031 0.00125331 DUDX -10902.6 -1036.69 942.932 LINE MINIMIZER REDUCING GRADIENT FROM 21797.8 TO 21.7978 PRESSURE: 1416 -4475.76 -50.9641 -90.5764 -50.9641 -4542.47 76.3369 -90.5764 76.3369 -4051.31 GPRESSURE: 1416 -4469.06 -49.4475 -80.7539 -53.5261 -4540.14 77.3563 -89.1605 69.6927 -4036.97 ENERGY: 1416 3123.5896 4020.5840 5646.7487 13.5320 -108930.2150 4304.2109 0.0000 0.0000 0.0000 -91821.5498 0.0000 -91821.5498 -91821.5498 0.0000 -4356.5153 -4348.7256 369451.9076 -4356.5153 -4348.7256 PRESSURE: 1417 -4485.98 -50.6567 -86.7225 -50.6567 -4561.03 73.6363 -86.7225 73.6363 -4065.94 GPRESSURE: 1417 -4469.21 -50.0269 -79.3172 -53.0325 -4542.86 77.0941 -87.078 70.5321 -4032.76 ENERGY: 1417 3127.7871 4021.1588 5646.6370 13.5198 -108943.5214 4310.4284 0.0000 0.0000 0.0000 -91823.9904 0.0000 -91823.9904 -91823.9904 0.0000 -4370.9838 -4348.2771 369451.9076 -4370.9838 -4348.2771 PRESSURE: 1418 -4521.31 -50.1337 -78.8739 -50.1337 -4613.69 67.6441 -78.8739 67.6441 -4111.76 GPRESSURE: 1418 -4469.45 -51.1142 -76.1014 -52.0238 -4548.13 76.2937 -82.5321 71.8321 -4024.58 ENERGY: 1418 3149.3268 4026.4806 5646.6274 13.5770 -108970.4119 4324.8443 0.0000 0.0000 0.0000 -91809.5559 0.0000 -91809.5559 -91809.5559 0.0000 -4415.5859 -4347.3872 369451.9076 -4415.5859 -4347.3872 LINE MINIMIZER BRACKET: DX 0.000545487 0.00109097 DU -2.44054 14.4345 DUDX -10274 1345.39 24958.4 PRESSURE: 1419 -4484.58 -50.6972 -87.1773 -50.6972 -4558.59 73.9627 -87.1773 73.9627 -4063.99 GPRESSURE: 1419 -4469.22 -49.9674 -79.4946 -53.0972 -4542.53 77.1331 -87.3306 70.4479 -4033.27 ENERGY: 1419 3127.0794 4021.0213 5646.6462 13.5198 -108941.9902 4309.6768 0.0000 0.0000 0.0000 -91824.0466 0.0000 -91824.0466 -91824.0466 0.0000 -4369.0560 -4348.3399 369451.9076 -4369.0560 -4348.3399 LINE MINIMIZER BRACKET: DX 0.000482432 6.30551e-05 DU -2.49676 0.0562242 DUDX -10274 -3.68264 1345.39 LINE MINIMIZER REDUCING GRADIENT FROM 20015.8 TO 20.0158 PRESSURE: 1420 -4499.37 -51.9329 -87.6996 -51.9329 -4570.95 75.2231 -87.6996 75.2231 -4083.93 GPRESSURE: 1420 -4469 -52.9962 -83.4829 -55.4177 -4540.89 77.1901 -89.2139 72.2903 -4036.87 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1420 3132.5713 4023.4451 5646.3412 13.3735 -108963.0432 4315.2809 0.0000 0.0000 0.0000 -91832.0313 0.0000 -91832.0313 -91832.0313 0.0000 -4384.7492 -4348.9178 369451.9076 -4384.7492 -4348.9178 PRESSURE: 1421 -4518.74 -53.0311 -88.0791 -53.0311 -4588.15 76.472 -88.0791 76.472 -4108.78 GPRESSURE: 1421 -4468.93 -55.8695 -87.2582 -57.6072 -4539.41 77.2481 -90.864 74.1373 -4040.61 ENERGY: 1421 3143.1111 4027.3076 5646.0861 13.2528 -108984.1864 4321.4479 0.0000 0.0000 0.0000 -91832.9810 0.0000 -91832.9810 -91832.9810 0.0000 -4405.2210 -4349.6534 369451.9076 -4405.2210 -4349.6534 PRESSURE: 1422 -4572.01 -55.3068 -88.6004 -55.3068 -4636.34 78.6029 -88.6004 78.6029 -4173.92 GPRESSURE: 1422 -4470.13 -61.6626 -94.4158 -62.0954 -4536.19 77.1098 -93.6551 77.5371 -4049.23 ENERGY: 1422 3179.3739 4039.3420 5645.7260 13.0888 -109027.0321 4335.5382 0.0000 0.0000 0.0000 -91813.9633 0.0000 -91813.9633 -91813.9633 0.0000 -4460.7556 -4351.8498 369451.9076 -4460.7556 -4351.8498 LINE MINIMIZER BRACKET: DX 0.000577482 0.00115496 DU -0.949734 19.0178 DUDX -7895.24 4256.61 28731.4 PRESSURE: 1423 -4511.18 -52.6296 -87.979 -52.6296 -4581.4 75.9954 -87.979 75.9954 -4099.26 GPRESSURE: 1423 -4468.89 -54.83 -85.9399 -56.8098 -4539.95 77.1955 -90.3138 73.4445 -4039.25 ENERGY: 1423 3138.7276 4025.7488 5646.1723 13.2933 -108976.5433 4319.1579 0.0000 0.0000 0.0000 -91833.4435 0.0000 -91833.4435 -91833.4435 0.0000 -4397.2801 -4349.3623 369451.9076 -4397.2801 -4349.3623 LINE MINIMIZER BRACKET: DX 0.00036921 0.000208272 DU -1.41221 0.462475 DUDX -7895.24 -131.525 4256.61 PRESSURE: 1424 -4511.92 -52.6801 -88.0006 -52.6801 -4582.03 76.0382 -88.0006 76.0382 -4100.17 GPRESSURE: 1424 -4468.9 -54.9437 -86.0838 -56.9003 -4539.87 77.1964 -90.3812 73.5081 -4039.38 ENERGY: 1424 3139.1363 4025.8962 5646.1634 13.2891 -108977.3025 4319.3835 0.0000 0.0000 0.0000 -91833.4339 0.0000 -91833.4339 -91833.4339 0.0000 -4398.0414 -4349.3856 369451.9076 -4398.0414 -4349.3856 LINE MINIMIZER BRACKET: DX 0.00036921 2.08272e-05 DU -1.41221 0.00960716 DUDX -7895.24 -131.525 307.172 PRESSURE: 1425 -4511.26 -52.6325 -87.9782 -52.6325 -4581.47 75.9993 -87.9782 75.9993 -4099.36 GPRESSURE: 1425 -4468.89 -54.8401 -85.9525 -56.8174 -4539.94 77.1949 -90.3181 73.4508 -4039.26 ENERGY: 1425 3138.7726 4025.7650 5646.1713 13.2929 -108976.6270 4319.1829 0.0000 0.0000 0.0000 -91833.4424 0.0000 -91833.4424 -91833.4424 0.0000 -4397.3637 -4349.3641 369451.9076 -4397.3637 -4349.3641 LINE MINIMIZER BRACKET: DX 0.00036921 2.31045e-06 DU -1.41221 0.00112387 DUDX -7895.24 -131.525 -82.8372 PRESSURE: 1426 -4511.18 -52.6296 -87.979 -52.6296 -4581.4 75.9954 -87.979 75.9954 -4099.26 GPRESSURE: 1426 -4468.89 -54.83 -85.9399 -56.8098 -4539.95 77.1955 -90.3138 73.4445 -4039.25 ENERGY: 1426 3138.7276 4025.7488 5646.1723 13.2933 -108976.5433 4319.1579 0.0000 0.0000 0.0000 -91833.4435 0.0000 -91833.4435 -91833.4435 0.0000 -4397.2801 -4349.3623 369451.9076 -4397.2801 -4349.3623 LINE MINIMIZER REDUCING GRADIENT FROM 21366.4 TO 21.3664 PRESSURE: 1427 -4509.36 -51.1638 -89.064 -51.1638 -4576.66 72.2839 -89.064 72.2839 -4090.37 GPRESSURE: 1427 -4468.21 -54.1415 -86.7508 -55.0495 -4540.9 73.2527 -91.1213 70.4902 -4037.99 ENERGY: 1427 3138.2941 4027.8516 5645.7913 13.0910 -108991.7667 4324.4378 0.0000 0.0000 0.0000 -91842.3008 0.0000 -91842.3008 -91842.3008 0.0000 -4392.1292 -4349.0345 369451.9076 -4392.1292 -4349.0345 PRESSURE: 1428 -4512.7 -49.5922 -89.9888 -49.5922 -4576.92 68.5214 -89.9888 68.5214 -4086.63 GPRESSURE: 1428 -4467.99 -53.3709 -87.3946 -53.1901 -4541.95 69.2513 -91.7379 67.4654 -4036.92 ENERGY: 1428 3141.6373 4031.3075 5645.4914 12.9269 -109007.2829 4330.3070 0.0000 0.0000 0.0000 -91845.6128 0.0000 -91845.6128 -91845.6128 0.0000 -4392.0817 -4348.9542 369451.9076 -4392.0817 -4348.9542 PRESSURE: 1429 -4533.4 -46.34 -91.487 -46.34 -4592.05 61.0612 -91.487 61.0612 -4093.64 GPRESSURE: 1429 -4467.46 -51.8277 -88.3482 -49.4581 -4543.92 61.3246 -92.5682 61.4922 -4034.41 ENERGY: 1429 3159.6310 4042.2890 5645.1351 12.7145 -109038.3470 4343.8803 0.0000 0.0000 0.0000 -91834.6973 0.0000 -91834.6973 -91834.6973 0.0000 -4406.3629 -4348.5978 369451.9076 -4406.3629 -4348.5978 LINE MINIMIZER BRACKET: DX 0.00055414 0.00110828 DU -3.312 10.9155 DUDX -11056.9 -733.175 20037.5 PRESSURE: 1430 -4513.99 -49.2849 -90.1773 -49.2849 -4577.57 67.7692 -90.1773 67.7692 -4086.46 GPRESSURE: 1430 -4468 -53.2242 -87.5308 -52.8273 -4542.18 68.4497 -91.8618 66.8609 -4036.69 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1430 3142.7582 4032.1612 5645.4411 12.8987 -109010.4107 4331.5530 0.0000 0.0000 0.0000 -91845.5983 0.0000 -91845.5983 -91845.5983 0.0000 -4392.6725 -4348.9559 369451.9076 -4392.6725 -4348.9559 LINE MINIMIZER BRACKET: DX 0.00055414 0.000110828 DU -3.312 0.0144915 DUDX -11056.9 -733.175 1334.66 PRESSURE: 1431 -4513.24 -49.4614 -90.0563 -49.4614 -4577.16 68.1939 -90.0563 68.1939 -4086.55 GPRESSURE: 1431 -4468.01 -53.3068 -87.4402 -53.0366 -4542.03 68.9019 -91.7778 67.201 -4036.84 ENERGY: 1431 3142.0945 4031.6631 5645.4697 12.9148 -109008.6157 4330.8328 0.0000 0.0000 0.0000 -91845.6408 0.0000 -91845.6408 -91845.6408 0.0000 -4392.3149 -4348.9615 369451.9076 -4392.3149 -4348.9615 LINE MINIMIZER BRACKET: DX 4.70271e-05 6.38009e-05 DU -0.0279999 0.0424914 DUDX -733.175 144.197 1334.66 PRESSURE: 1432 -4513.19 -49.4724 -90.0376 -49.4724 -4577.14 68.2246 -90.0376 68.2246 -4086.56 GPRESSURE: 1432 -4468.02 -53.3105 -87.4233 -53.0505 -4542.03 68.9345 -91.7624 67.2254 -4036.85 ENERGY: 1432 3142.0476 4031.6271 5645.4718 12.9160 -109008.4887 4330.7800 0.0000 0.0000 0.0000 -91845.6462 0.0000 -91845.6462 -91845.6462 0.0000 -4392.2965 -4348.9668 369451.9076 -4392.2965 -4348.9668 LINE MINIMIZER BRACKET: DX 4.23244e-05 4.70271e-06 DU -0.0333858 0.00538591 DUDX -733.175 56.4774 144.197 PRESSURE: 1433 -4513.14 -49.4879 -90.0329 -49.4879 -4577.12 68.2543 -90.0329 68.2543 -4086.57 GPRESSURE: 1433 -4468.01 -53.3199 -87.4204 -53.0681 -4542.02 68.9662 -91.7604 67.2493 -4036.87 ENERGY: 1433 3142.0056 4031.5948 5645.4737 12.9171 -109008.3706 4330.7326 0.0000 0.0000 0.0000 -91845.6469 0.0000 -91845.6469 -91845.6469 0.0000 -4392.2764 -4348.9685 369451.9076 -4392.2764 -4348.9685 LINE MINIMIZER BRACKET: DX 3.80919e-05 4.23244e-06 DU -0.034135 0.000749157 DUDX -733.175 -22.4168 56.4774 PRESSURE: 1434 -4513.15 -49.487 -90.0336 -49.487 -4577.12 68.2513 -90.0336 68.2513 -4086.57 GPRESSURE: 1434 -4468.01 -53.3196 -87.4208 -53.0669 -4542.02 68.963 -91.7607 67.2469 -4036.87 ENERGY: 1434 3142.0097 4031.5980 5645.4735 12.9170 -109008.3815 4330.7373 0.0000 0.0000 0.0000 -91845.6459 0.0000 -91845.6459 -91845.6459 0.0000 -4392.2774 -4348.9673 369451.9076 -4392.2774 -4348.9673 LINE MINIMIZER BRACKET: DX 3.80919e-05 4.23244e-07 DU -0.034135 0.00103353 DUDX -733.175 -22.4168 -14.5274 PRESSURE: 1435 -4513.14 -49.4879 -90.0329 -49.4879 -4577.12 68.2543 -90.0329 68.2543 -4086.57 GPRESSURE: 1435 -4468.01 -53.3199 -87.4204 -53.0681 -4542.02 68.9662 -91.7604 67.2493 -4036.87 ENERGY: 1435 3142.0056 4031.5948 5645.4737 12.9171 -109008.3707 4330.7326 0.0000 0.0000 0.0000 -91845.6469 0.0000 -91845.6469 -91845.6469 0.0000 -4392.2764 -4348.9685 369451.9076 -4392.2764 -4348.9685 LINE MINIMIZER REDUCING GRADIENT FROM 21668.4 TO 21.6684 PRESSURE: 1436 -4476.77 -53.9318 -89.1503 -53.9318 -4551.28 67.5657 -89.1503 67.5657 -4052.52 GPRESSURE: 1436 -4456.69 -57.4657 -85.1974 -55.6125 -4537.37 70.7224 -90.9584 69.0171 -4023.26 ENERGY: 1436 3132.3766 4032.5580 5645.2283 12.8171 -109013.4373 4336.0666 0.0000 0.0000 0.0000 -91854.3907 0.0000 -91854.3907 -91854.3907 0.0000 -4360.1891 -4339.1066 369451.9076 -4360.1891 -4339.1066 PRESSURE: 1437 -4444.95 -58.3251 -88.2085 -58.3251 -4530.58 66.9551 -88.2085 66.9551 -4023.56 GPRESSURE: 1437 -4445.06 -61.4628 -82.9161 -58.0126 -4532.8 72.5595 -90.1046 70.8511 -4009.7 ENERGY: 1437 3126.8114 4034.9092 5645.0544 12.7502 -109018.4841 4341.9963 0.0000 0.0000 0.0000 -91856.9626 0.0000 -91856.9626 -91856.9626 0.0000 -4333.0320 -4329.1843 369451.9076 -4333.0320 -4329.1843 PRESSURE: 1438 -4396.65 -67.1991 -85.8988 -67.1991 -4504.57 65.3231 -85.8988 65.3231 -3982 GPRESSURE: 1438 -4422.58 -69.2852 -78.0147 -62.6523 -4523.82 75.888 -87.9527 74.1398 -3983.74 ENERGY: 1438 3127.8882 4043.7953 5644.9229 12.7145 -109029.4190 4355.7089 0.0000 0.0000 0.0000 -91844.3892 0.0000 -91844.3892 -91844.3892 0.0000 -4294.4083 -4310.0483 369451.9076 -4294.4083 -4310.0483 LINE MINIMIZER BRACKET: DX 0.000544483 0.00108897 DU -2.57185 12.5733 DUDX -10612.6 481.482 22857.4 PRESSURE: 1439 -4447.84 -57.8845 -88.3176 -57.8845 -4532.4 67.0018 -88.3176 67.0018 -4026.14 GPRESSURE: 1439 -4446.14 -61.0674 -83.1587 -57.7763 -4533.23 72.3619 -90.2044 70.6536 -4010.96 ENERGY: 1439 3127.1851 4034.6115 5645.0686 12.7554 -109017.9177 4341.3761 0.0000 0.0000 0.0000 -91856.9210 0.0000 -91856.9210 -91856.9210 0.0000 -4335.4605 -4330.1137 369451.9076 -4335.4605 -4330.1137 LINE MINIMIZER BRACKET: DX 5.44483e-05 0.00108897 DU -0.0415351 12.5733 DUDX -630.173 481.482 22857.4 PRESSURE: 1440 -4445.52 -58.2405 -88.2291 -58.2405 -4530.93 66.9637 -88.2291 66.9637 -4024.07 GPRESSURE: 1440 -4445.28 -61.3869 -82.9623 -57.9673 -4532.89 72.52 -90.1237 70.8119 -4009.95 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1440 3126.8806 4034.8505 5645.0571 12.7512 -109018.3826 4341.8759 0.0000 0.0000 0.0000 -91856.9673 0.0000 -91856.9673 -91856.9673 0.0000 -4333.5064 -4329.3729 369451.9076 -4333.5064 -4329.3729 LINE MINIMIZER BRACKET: DX 4.39141e-05 1.05342e-05 DU -0.0463093 0.00477422 DUDX -630.173 266.304 481.482 PRESSURE: 1441 -4445.75 -58.21 -88.2397 -58.21 -4531.08 66.9642 -88.2397 66.9642 -4024.27 GPRESSURE: 1441 -4445.37 -61.3596 -82.9836 -57.9536 -4532.92 72.5009 -90.134 70.7929 -4010.05 ENERGY: 1441 3126.9101 4034.8260 5645.0582 12.7516 -109018.3331 4341.8253 0.0000 0.0000 0.0000 -91856.9619 0.0000 -91856.9619 -91856.9619 0.0000 -4333.6992 -4329.4446 369451.9076 -4333.6992 -4329.4446 LINE MINIMIZER BRACKET: DX 4.42689e-06 1.05342e-05 DU -0.00541653 0.00477422 DUDX 176.007 266.304 481.482 PRESSURE: 1442 -4445.52 -58.2405 -88.2291 -58.2405 -4530.93 66.9637 -88.2291 66.9637 -4024.07 GPRESSURE: 1442 -4445.28 -61.3869 -82.9623 -57.9673 -4532.89 72.52 -90.1237 70.8119 -4009.95 ENERGY: 1442 3126.8806 4034.8505 5645.0571 12.7512 -109018.3825 4341.8759 0.0000 0.0000 0.0000 -91856.9673 0.0000 -91856.9673 -91856.9673 0.0000 -4333.5064 -4329.3729 369451.9076 -4333.5064 -4329.3729 LINE MINIMIZER REDUCING GRADIENT FROM 19862.4 TO 19.8624 PRESSURE: 1443 -4420.46 -55.7377 -84.4748 -55.7377 -4512.21 65.3696 -84.4748 65.3696 -4011.14 GPRESSURE: 1443 -4436.79 -58.0889 -81.3969 -53.5611 -4523.83 71.1595 -87.8009 70.277 -4004.59 ENERGY: 1443 3121.7691 4036.3003 5644.8341 12.7887 -109027.7311 4347.2786 0.0000 0.0000 0.0000 -91864.7604 0.0000 -91864.7604 -91864.7604 0.0000 -4314.6015 -4321.7351 369451.9076 -4314.6015 -4321.7351 PRESSURE: 1444 -4400.1 -53.3375 -80.7641 -53.3375 -4498.35 63.6903 -80.7641 63.6903 -4003.18 GPRESSURE: 1444 -4428.46 -54.829 -79.8585 -49.1846 -4514.86 69.8127 -85.4739 69.7395 -3999.51 ENERGY: 1444 3121.1536 4039.4623 5644.6733 12.8492 -109037.2173 4353.2384 0.0000 0.0000 0.0000 -91865.8405 0.0000 -91865.8405 -91865.8405 0.0000 -4300.5430 -4314.2793 369451.9076 -4300.5430 -4314.2793 PRESSURE: 1445 -4373.54 -48.6932 -73.0019 -48.6932 -4485.2 60.0269 -73.0019 60.0269 -4001.54 GPRESSURE: 1445 -4412.33 -48.2832 -76.397 -40.3702 -4497.16 67.1569 -80.3822 68.6592 -3989.64 ENERGY: 1445 3133.4584 4050.9179 5644.5389 13.0396 -109056.4372 4366.8881 0.0000 0.0000 0.0000 -91847.5944 0.0000 -91847.5944 -91847.5944 0.0000 -4286.7570 -4299.7128 369451.9076 -4286.7570 -4299.7128 LINE MINIMIZER BRACKET: DX 0.000559907 0.00111981 DU -1.08015 18.2461 DUDX -7842.21 4217.17 28514.4 PRESSURE: 1446 -4406.51 -54.1322 -81.994 -54.1322 -4502.55 64.3116 -81.994 64.3116 -4005.37 GPRESSURE: 1446 -4431.26 -55.9286 -80.3445 -50.6659 -4517.92 70.301 -86.2338 69.9599 -4001.24 ENERGY: 1446 3120.8576 4038.1847 5644.7214 12.8258 -109033.9392 4351.1302 0.0000 0.0000 0.0000 -91866.2194 0.0000 -91866.2194 -91866.2194 0.0000 -4304.8118 -4316.8085 369451.9076 -4304.8118 -4316.8085 LINE MINIMIZER BRACKET: DX 0.000367823 0.000192084 DU -1.45906 0.378912 DUDX -7842.21 74.4875 4217.17 PRESSURE: 1447 -4407.82 -54.3128 -82.2437 -54.3128 -4503.44 64.4278 -82.2437 64.4278 -4005.85 GPRESSURE: 1447 -4431.82 -56.1662 -80.4522 -50.9784 -4518.53 70.3962 -86.3947 69.9996 -4001.57 ENERGY: 1447 3120.8614 4037.9630 5644.7315 12.8217 -109033.3239 4350.7341 0.0000 0.0000 0.0000 -91866.2122 0.0000 -91866.2122 -91866.2122 0.0000 -4305.7054 -4317.3066 369451.9076 -4305.7054 -4317.3066 LINE MINIMIZER BRACKET: DX 3.67823e-05 0.000192084 DU -0.0072029 0.378912 DUDX -717.618 74.4875 4217.17 PRESSURE: 1448 -4406.68 -54.1627 -82.0323 -54.1627 -4502.67 64.3239 -82.0323 64.3239 -4005.44 GPRESSURE: 1448 -4431.32 -55.9673 -80.3634 -50.7151 -4518 70.3104 -86.2591 69.962 -4001.29 ENERGY: 1448 3120.8570 4038.1537 5644.7228 12.8253 -109033.8495 4351.0755 0.0000 0.0000 0.0000 -91866.2153 0.0000 -91866.2153 -91866.2153 0.0000 -4304.9286 -4316.8718 369451.9076 -4304.9286 -4316.8718 LINE MINIMIZER BRACKET: DX 5.06786e-06 0.000192084 DU -0.0041692 0.378912 DUDX -34.5844 74.4875 4217.17 PRESSURE: 1449 -4406.53 -54.1365 -81.9989 -54.1365 -4502.57 64.3097 -81.9989 64.3097 -4005.38 GPRESSURE: 1449 -4431.27 -55.9335 -80.3473 -50.672 -4517.93 70.2993 -86.2374 69.9569 -4001.25 ENERGY: 1449 3120.8576 4038.1816 5644.7216 12.8258 -109033.9328 4351.1247 0.0000 0.0000 0.0000 -91866.2217 0.0000 -91866.2217 -91866.2217 0.0000 -4304.8263 -4316.8177 369451.9076 -4304.8263 -4316.8177 LINE MINIMIZER BRACKET: DX 4.56108e-06 5.06786e-07 DU -0.00638292 0.00221371 DUDX -34.5844 63.5561 74.4875 PRESSURE: 1450 -4406.54 -54.1401 -82.0013 -54.1401 -4502.58 64.3101 -82.0013 64.3101 -4005.39 GPRESSURE: 1450 -4431.27 -55.9378 -80.3478 -50.6772 -4517.94 70.2993 -86.2385 69.9565 -4001.26 TIMING: 1450 CPU: 16.8491, 0.0111002/step Wall: 16.8491, 0.0111002/step, 0.00786262 hours remaining, 3744.484375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1450 3120.8575 4038.1788 5644.7217 12.8257 -109033.9245 4351.1198 0.0000 0.0000 0.0000 -91866.2211 0.0000 -91866.2211 -91866.2211 0.0000 -4304.8365 -4316.8231 369451.9076 -4304.8365 -4316.8231 LINE MINIMIZER BRACKET: DX 4.56108e-07 5.06786e-07 DU -0.00060382 0.00221371 DUDX 53.7296 63.5561 74.4875 PRESSURE: 1451 -4406.53 -54.1366 -81.999 -54.1366 -4502.57 64.3097 -81.999 64.3097 -4005.38 GPRESSURE: 1451 -4431.27 -55.9335 -80.3473 -50.672 -4517.93 70.2993 -86.2374 69.9569 -4001.25 ENERGY: 1451 3120.8576 4038.1816 5644.7216 12.8258 -109033.9328 4351.1247 0.0000 0.0000 0.0000 -91866.2217 0.0000 -91866.2217 -91866.2217 0.0000 -4304.8263 -4316.8177 369451.9076 -4304.8263 -4316.8177 LINE MINIMIZER REDUCING GRADIENT FROM 18864.5 TO 18.8645 PRESSURE: 1452 -4415.77 -52.0375 -81.1058 -52.0375 -4510.17 62.542 -81.1058 62.542 -4005.17 GPRESSURE: 1452 -4433.3 -51.4516 -80.4381 -45.5828 -4516.74 68.5679 -84.9846 68.6885 -3998.34 ENERGY: 1452 3124.4540 4040.0717 5644.4770 12.9098 -109052.6009 4356.3317 0.0000 0.0000 0.0000 -91874.3568 0.0000 -91874.3568 -91874.3568 0.0000 -4310.3682 -4316.1229 369451.9076 -4310.3682 -4316.1229 PRESSURE: 1453 -4429.41 -49.8134 -80.0255 -49.8134 -4522.13 60.8018 -80.0255 60.8018 -4009.49 GPRESSURE: 1453 -4435.44 -46.8371 -80.38 -40.3583 -4515.58 66.8832 -83.572 67.4905 -3995.58 ENERGY: 1453 3131.4486 4043.3771 5644.2860 13.0142 -109071.4049 4362.0580 0.0000 0.0000 0.0000 -91877.2210 0.0000 -91877.2210 -91877.2210 0.0000 -4320.3416 -4315.5349 369451.9076 -4320.3416 -4315.5349 PRESSURE: 1454 -4469.67 -45.3538 -77.4927 -45.3538 -4559 57.3147 -77.4927 57.3147 -4031.17 GPRESSURE: 1454 -4439.87 -37.5794 -80.0621 -29.9386 -4513.23 63.7113 -80.4153 65.2419 -3989.99 ENERGY: 1454 3155.6650 4054.2415 5644.0658 13.2841 -109109.1584 4375.1168 0.0000 0.0000 0.0000 -91866.7852 0.0000 -91866.7852 -91866.7852 0.0000 -4353.2817 -4314.3634 369451.9076 -4353.2817 -4314.3634 LINE MINIMIZER BRACKET: DX 0.000570832 0.00114166 DU -2.86421 10.4358 DUDX -9584.38 -271.798 18513.8 PRESSURE: 1455 -4432.6 -49.37 -79.801 -49.37 -4525 60.4468 -79.801 60.4468 -4010.84 GPRESSURE: 1455 -4435.82 -45.914 -80.3669 -39.3136 -4515.32 66.5505 -83.2805 67.2481 -3994.99 ENERGY: 1455 3133.2558 4044.2082 5644.2542 13.0375 -109075.1334 4363.2666 0.0000 0.0000 0.0000 -91877.1111 0.0000 -91877.1111 -91877.1111 0.0000 -4322.8166 -4315.3783 369451.9076 -4322.8166 -4315.3783 LINE MINIMIZER BRACKET: DX 0.000570832 0.000114166 DU -2.86421 0.109938 DUDX -9584.38 -271.798 1595.87 PRESSURE: 1456 -4429.76 -49.7811 -79.9838 -49.7811 -4522.44 60.7692 -79.9838 60.7692 -4009.63 GPRESSURE: 1456 -4435.49 -46.7525 -80.3619 -40.2589 -4515.55 66.8529 -83.5231 67.4705 -3995.52 ENERGY: 1456 3131.6409 4043.4658 5644.2824 13.0167 -109071.8176 4362.1900 0.0000 0.0000 0.0000 -91877.2219 0.0000 -91877.2219 -91877.2219 0.0000 -4320.6081 -4315.5200 369451.9076 -4320.6081 -4315.5200 LINE MINIMIZER BRACKET: DX 1.25652e-05 0.000101601 DU -0.000871846 0.11081 DUDX -271.798 -66.4133 1595.87 PRESSURE: 1457 -4430.06 -49.7316 -79.9601 -49.7316 -4522.68 60.7541 -79.9601 60.7541 -4009.76 GPRESSURE: 1457 -4435.55 -46.6597 -80.3566 -40.1565 -4515.52 66.8396 -83.4935 67.465 -3995.48 ENERGY: 1457 3131.7975 4043.5380 5644.2795 13.0188 -109072.1596 4362.2969 0.0000 0.0000 0.0000 -91877.2290 0.0000 -91877.2290 -91877.2290 0.0000 -4320.8338 -4315.5170 369451.9076 -4320.8338 -4315.5170 LINE MINIMIZER BRACKET: DX 1.01601e-05 9.14411e-05 DU -0.00710727 0.117918 DUDX -66.4133 99.7398 1595.87 PRESSURE: 1458 -4430.03 -49.7381 -79.9602 -49.7381 -4522.65 60.7542 -79.9602 60.7542 -4009.74 GPRESSURE: 1458 -4435.54 -46.6704 -80.3549 -40.1684 -4515.52 66.8396 -83.4942 67.4641 -3995.48 ENERGY: 1458 3131.7818 4043.5307 5644.2798 13.0185 -109072.1219 4362.2862 0.0000 0.0000 0.0000 -91877.2249 0.0000 -91877.2249 -91877.2249 0.0000 -4320.8075 -4315.5135 369451.9076 -4320.8075 -4315.5135 LINE MINIMIZER BRACKET: DX 1.01601e-06 9.14411e-05 DU -0.00411022 0.117918 DUDX 83.1139 99.7398 1595.87 PRESSURE: 1459 -4430.06 -49.7316 -79.9601 -49.7316 -4522.68 60.7541 -79.9601 60.7541 -4009.76 GPRESSURE: 1459 -4435.55 -46.6597 -80.3566 -40.1565 -4515.52 66.8396 -83.4935 67.465 -3995.48 ENERGY: 1459 3131.7975 4043.5380 5644.2795 13.0188 -109072.1596 4362.2969 0.0000 0.0000 0.0000 -91877.2290 0.0000 -91877.2290 -91877.2290 0.0000 -4320.8338 -4315.5170 369451.9076 -4320.8338 -4315.5170 LINE MINIMIZER REDUCING GRADIENT FROM 22462.1 TO 22.4621 PRESSURE: 1460 -4432.45 -51.874 -83.9692 -51.874 -4525.55 61.7448 -83.9692 61.7448 -4009.33 GPRESSURE: 1460 -4428.95 -50.3088 -83.6156 -43.1596 -4514.55 67.7335 -85.4212 68.0652 -3994.15 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1460 3134.5462 4042.8713 5644.0091 13.1183 -109088.9591 4368.4387 0.0000 0.0000 0.0000 -91885.9756 0.0000 -91885.9756 -91885.9756 0.0000 -4322.4438 -4312.5488 369451.9076 -4322.4438 -4312.5488 PRESSURE: 1461 -4440.2 -54.098 -87.9041 -54.098 -4533.5 62.763 -87.9041 62.763 -4014.16 GPRESSURE: 1461 -4422.61 -53.9618 -86.7797 -46.1452 -4513.46 68.7289 -87.2324 68.7609 -3992.94 ENERGY: 1461 3141.0615 4043.5282 5643.8006 13.2512 -109105.9357 4375.1832 0.0000 0.0000 0.0000 -91889.1108 0.0000 -91889.1108 -91889.1108 0.0000 -4329.2865 -4309.6729 369451.9076 -4329.2865 -4309.6729 PRESSURE: 1462 -4470.86 -58.3461 -95.5236 -58.3461 -4565.26 64.5879 -95.5236 64.5879 -4039.42 GPRESSURE: 1462 -4409.82 -60.8613 -92.7915 -51.652 -4511.51 70.8068 -90.4675 70.1771 -3990.74 ENERGY: 1462 3165.4704 4048.8299 5643.5670 13.6176 -109140.2940 4390.5420 0.0000 0.0000 0.0000 -91878.2670 0.0000 -91878.2670 -91878.2670 0.0000 -4358.5122 -4304.0224 369451.9076 -4358.5122 -4304.0224 LINE MINIMIZER BRACKET: DX 0.00051784 0.00103568 DU -3.13528 10.8438 DUDX -11536.2 -544.563 21722.9 PRESSURE: 1463 -4442.33 -54.5484 -88.6655 -54.5484 -4535.69 62.9685 -88.6655 62.9685 -4015.7 GPRESSURE: 1463 -4421.31 -54.6908 -87.3847 -46.7344 -4513.23 68.9413 -87.5654 68.9123 -3992.66 ENERGY: 1463 3142.8179 4043.8189 5643.7663 13.2818 -109109.3133 4376.6057 0.0000 0.0000 0.0000 -91889.0226 0.0000 -91889.0226 -91889.0226 0.0000 -4331.2416 -4309.0660 369451.9076 -4331.2416 -4309.0660 LINE MINIMIZER BRACKET: DX 0.00051784 0.000103568 DU -3.13528 0.0882146 DUDX -11536.2 -544.563 1663.62 PRESSURE: 1464 -4440.6 -54.1918 -88.0682 -54.1918 -4533.91 62.8022 -88.0682 62.8022 -4014.46 GPRESSURE: 1464 -4422.36 -54.1104 -86.9147 -46.2659 -4513.41 68.7705 -87.313 68.7893 -3992.9 ENERGY: 1464 3141.3922 4043.5807 5643.7938 13.2571 -109106.5963 4375.4586 0.0000 0.0000 0.0000 -91889.1139 0.0000 -91889.1139 -91889.1139 0.0000 -4329.6540 -4309.5570 369451.9076 -4329.6540 -4309.5570 LINE MINIMIZER BRACKET: DX 2.01957e-05 8.33723e-05 DU -0.00306982 0.0912844 DUDX -544.563 -114.402 1663.62 PRESSURE: 1465 -4440.78 -54.2388 -88.1225 -54.2388 -4534.09 62.8214 -88.1225 62.8214 -4014.59 GPRESSURE: 1465 -4422.26 -54.1796 -86.957 -46.3253 -4513.41 68.7896 -87.3325 68.8039 -3992.89 ENERGY: 1465 3141.5303 4043.6030 5643.7909 13.2595 -109106.8782 4375.5726 0.0000 0.0000 0.0000 -91889.1218 0.0000 -91889.1218 -91889.1218 0.0000 -4329.8175 -4309.5190 369451.9076 -4329.8175 -4309.5190 LINE MINIMIZER BRACKET: DX 8.33723e-06 7.50351e-05 DU -0.00785102 0.0991354 DUDX -114.402 63.5413 1663.62 PRESSURE: 1466 -4440.75 -54.2371 -88.1212 -54.2371 -4534.07 62.8183 -88.1212 62.8183 -4014.58 GPRESSURE: 1466 -4422.27 -54.1755 -86.9571 -46.3222 -4513.41 68.7864 -87.3344 68.8015 -3992.89 ENERGY: 1466 3141.5165 4043.6008 5643.7912 13.2593 -109106.8491 4375.5612 0.0000 0.0000 0.0000 -91889.1202 0.0000 -91889.1202 -91889.1202 0.0000 -4329.8002 -4309.5217 369451.9076 -4329.8002 -4309.5217 LINE MINIMIZER BRACKET: DX 8.33723e-07 7.50351e-05 DU -0.00154287 0.0991354 DUDX 45.7594 63.5413 1663.62 PRESSURE: 1467 -4440.78 -54.2388 -88.1225 -54.2388 -4534.09 62.8214 -88.1225 62.8214 -4014.59 GPRESSURE: 1467 -4422.26 -54.1797 -86.957 -46.3253 -4513.41 68.7896 -87.3325 68.8039 -3992.89 ENERGY: 1467 3141.5303 4043.6030 5643.7909 13.2595 -109106.8781 4375.5726 0.0000 0.0000 0.0000 -91889.1218 0.0000 -91889.1218 -91889.1218 0.0000 -4329.8175 -4309.5190 369451.9076 -4329.8175 -4309.5190 LINE MINIMIZER REDUCING GRADIENT FROM 20666.6 TO 20.6666 PRESSURE: 1468 -4421.08 -49.8477 -89.1323 -49.8477 -4517.83 60.3419 -89.1323 60.3419 -4003.99 GPRESSURE: 1468 -4414.14 -51.3944 -88.636 -43.5491 -4511.18 65.1566 -87.2228 65.9266 -3991.02 ENERGY: 1468 3135.2067 4039.3251 5643.5405 13.3199 -109109.7618 4381.3033 0.0000 0.0000 0.0000 -91897.0663 0.0000 -91897.0663 -91897.0663 0.0000 -4314.3027 -4305.4462 369451.9076 -4314.3027 -4305.4462 PRESSURE: 1469 -4406.15 -45.536 -90.0163 -45.536 -4506.6 57.684 -90.0163 57.684 -3998.51 GPRESSURE: 1469 -4406.12 -48.6756 -90.1694 -40.8077 -4509.1 61.4425 -86.9571 62.9746 -3989.46 ENERGY: 1469 3133.2508 4036.5210 5643.3624 13.4052 -109112.7910 4387.5803 0.0000 0.0000 0.0000 -91898.6713 0.0000 -91898.6713 -91898.6713 0.0000 -4303.7514 -4301.5618 369451.9076 -4303.7514 -4301.5618 PRESSURE: 1470 -4390.42 -36.7499 -91.2543 -36.7499 -4499 51.7784 -91.2543 51.7784 -4002.28 GPRESSURE: 1470 -4390.24 -43.0566 -92.6341 -35.0544 -4505.17 53.7378 -85.8207 56.7773 -3986.68 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1470 3142.5134 4035.3271 5643.2199 13.6509 -109119.0176 4401.8255 0.0000 0.0000 0.0000 -91882.4808 0.0000 -91882.4808 -91882.4808 0.0000 -4297.2312 -4294.0333 369451.9076 -4297.2312 -4294.0333 LINE MINIMIZER BRACKET: DX 0.000537536 0.00107507 DU -1.60499 16.1905 DUDX -8804.22 3102.87 27125.9 PRESSURE: 1471 -4409.44 -46.6783 -89.7957 -46.6783 -4508.94 58.3918 -89.7957 58.3918 -3999.34 GPRESSURE: 1471 -4408.09 -49.4118 -89.7851 -41.5529 -4509.58 62.4114 -87.0342 63.75 -3989.75 ENERGY: 1471 3133.3338 4037.0957 5643.4010 13.3811 -109111.9461 4385.9284 0.0000 0.0000 0.0000 -91898.8063 0.0000 -91898.8063 -91898.8063 0.0000 -4305.9071 -4302.4724 369451.9076 -4305.9071 -4302.4724 LINE MINIMIZER BRACKET: DX 0.000400569 0.000136967 DU -1.73999 0.134993 DUDX -8804.22 63.785 3102.87 PRESSURE: 1472 -4410.51 -46.9922 -89.7194 -46.9922 -4509.7 58.6047 -89.7194 58.6047 -3999.67 GPRESSURE: 1472 -4408.73 -49.6083 -89.6612 -41.7527 -4509.72 62.7019 -87.0443 63.9843 -3989.86 ENERGY: 1472 3133.4118 4037.2818 5643.4131 13.3743 -109111.7273 4385.4521 0.0000 0.0000 0.0000 -91898.7943 0.0000 -91898.7943 -91898.7943 0.0000 -4306.6261 -4302.7694 369451.9076 -4306.6261 -4302.7694 LINE MINIMIZER BRACKET: DX 4.00569e-05 0.000136967 DU -0.0120369 0.134993 DUDX -824.529 63.785 3102.87 PRESSURE: 1473 -4409.54 -46.7091 -89.7863 -46.7091 -4509.02 58.4146 -89.7863 58.4146 -3999.38 GPRESSURE: 1473 -4408.16 -49.4309 -89.7706 -41.5724 -4509.6 62.4423 -87.0335 63.7743 -3989.77 ENERGY: 1473 3133.3405 4037.1139 5643.4022 13.3804 -109111.9282 4385.8806 0.0000 0.0000 0.0000 -91898.8107 0.0000 -91898.8107 -91898.8107 0.0000 -4305.9819 -4302.5062 369451.9076 -4305.9819 -4302.5062 LINE MINIMIZER BRACKET: DX 3.60512e-05 4.00569e-06 DU -0.0163831 0.00434623 DUDX -824.529 -25.0078 63.785 PRESSURE: 1474 -4409.53 -46.706 -89.7885 -46.706 -4509.02 58.4126 -89.7885 58.4126 -3999.38 GPRESSURE: 1474 -4408.15 -49.4289 -89.7736 -41.5706 -4509.59 62.4397 -87.0348 63.7722 -3989.76 ENERGY: 1474 3133.3398 4037.1121 5643.4020 13.3804 -109111.9306 4385.8854 0.0000 0.0000 0.0000 -91898.8109 0.0000 -91898.8109 -91898.8109 0.0000 -4305.9751 -4302.5036 369451.9076 -4305.9751 -4302.5036 LINE MINIMIZER BRACKET: DX 4.00569e-07 3.60512e-06 DU -0.000208473 0.0045547 DUDX -25.0078 -16.1407 63.785 LINE MINIMIZER REDUCING GRADIENT FROM 18789.3 TO 18.7893 PRESSURE: 1475 -4394.62 -47.7504 -88.4351 -47.7504 -4496.33 60.4823 -88.4351 60.4823 -3979.79 GPRESSURE: 1475 -4405.66 -48.6201 -91.03 -41.5639 -4505.5 62.7998 -87.3211 65.5792 -3977.9 ENERGY: 1475 3127.2846 4032.5455 5643.1530 13.3553 -109113.4453 4390.4111 0.0000 0.0000 0.0000 -91906.6958 0.0000 -91906.6958 -91906.6958 0.0000 -4290.2493 -4296.3516 369451.9076 -4290.2493 -4296.3516 PRESSURE: 1476 -4384.06 -48.7292 -86.9075 -48.7292 -4487.92 62.4315 -86.9075 62.4315 -3964.58 GPRESSURE: 1476 -4403.35 -47.7663 -92.123 -41.4923 -4501.32 63.1327 -87.4429 67.3532 -3966.1 ENERGY: 1476 3124.6877 4029.3001 5642.9834 13.3461 -109115.0147 4395.4159 0.0000 0.0000 0.0000 -91909.2815 0.0000 -91909.2815 -91909.2815 0.0000 -4278.8530 -4290.2575 369451.9076 -4278.8530 -4290.2575 PRESSURE: 1477 -4375.82 -50.5807 -83.7184 -50.5807 -4484.15 65.8975 -83.7184 65.8975 -3947.4 GPRESSURE: 1477 -4399.14 -46.0384 -94.1779 -41.2618 -4492.92 63.6043 -87.5751 70.7201 -3942.87 ENERGY: 1477 3129.8953 4026.7602 5642.8813 13.3755 -109118.4041 4406.9021 0.0000 0.0000 0.0000 -91898.5897 0.0000 -91898.5897 -91898.5897 0.0000 -4269.1220 -4278.3092 369451.9076 -4269.1220 -4278.3092 LINE MINIMIZER BRACKET: DX 0.000558691 0.00111738 DU -2.58577 10.6919 DUDX -9356.83 94.6367 19108.7 PRESSURE: 1478 -4384.88 -48.6424 -87.0425 -48.6424 -4488.59 62.2444 -87.0425 62.2444 -3965.96 GPRESSURE: 1478 -4403.53 -47.8638 -91.9978 -41.5114 -4501.77 63.1016 -87.4131 67.1787 -3967.33 ENERGY: 1478 3124.7917 4029.5653 5642.9967 13.3463 -109114.8666 4394.8936 0.0000 0.0000 0.0000 -91909.2730 0.0000 -91909.2730 -91909.2730 0.0000 -4279.8098 -4290.8761 369451.9076 -4279.8098 -4290.8761 LINE MINIMIZER BRACKET: DX 5.58691e-05 0.00111738 DU -0.00855046 10.6919 DUDX -851.799 94.6367 19108.7 PRESSURE: 1479 -4384.23 -48.7122 -86.9216 -48.7122 -4488.06 62.4058 -86.9216 62.4058 -3964.85 GPRESSURE: 1479 -4403.41 -47.7845 -92.0863 -41.4968 -4501.42 63.1365 -87.4265 67.3303 -3966.35 ENERGY: 1479 3124.7049 4029.3498 5642.9858 13.3462 -109115.0002 4395.3157 0.0000 0.0000 0.0000 -91909.2978 0.0000 -91909.2978 -91909.2978 0.0000 -4279.0469 -4290.3902 369451.9076 -4279.0469 -4290.3902 LINE MINIMIZER BRACKET: DX 4.51955e-05 1.06735e-05 DU -0.0247987 0.0162483 DUDX -851.799 -86.1825 94.6367 PRESSURE: 1480 -4384.21 -48.7118 -86.9196 -48.7118 -4488.05 62.408 -86.9196 62.408 -3964.83 GPRESSURE: 1480 -4403.4 -47.7803 -92.0893 -41.4941 -4501.41 63.1359 -87.4275 67.3321 -3966.32 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1480 3124.7031 4029.3448 5642.9856 13.3461 -109115.0036 4395.3257 0.0000 0.0000 0.0000 -91909.2982 0.0000 -91909.2982 -91909.2982 0.0000 -4279.0295 -4290.3791 369451.9076 -4279.0295 -4290.3791 LINE MINIMIZER BRACKET: DX 1.06735e-06 9.60617e-06 DU -0.000401976 0.0166502 DUDX -86.1825 -68.1096 94.6367 PRESSURE: 1481 -4384.2 -48.7101 -86.9142 -48.7101 -4488.04 62.4101 -86.9142 62.4101 -3964.8 GPRESSURE: 1481 -4403.4 -47.7756 -92.0886 -41.4904 -4501.41 63.1353 -87.4249 67.3338 -3966.3 ENERGY: 1481 3124.7015 4029.3403 5642.9854 13.3461 -109115.0075 4395.3347 0.0000 0.0000 0.0000 -91909.2994 0.0000 -91909.2994 -91909.2994 0.0000 -4279.0148 -4290.3699 369451.9076 -4279.0148 -4290.3699 LINE MINIMIZER BRACKET: DX 9.60617e-07 8.64556e-06 DU -0.00124479 0.017895 DUDX -68.1096 -51.8435 94.6367 PRESSURE: 1482 -4384.19 -48.7118 -86.9104 -48.7118 -4488.02 62.4091 -86.9104 62.4091 -3964.78 GPRESSURE: 1482 -4403.4 -47.7743 -92.0889 -41.4904 -4501.39 63.1318 -87.424 67.3325 -3966.28 ENERGY: 1482 3124.7001 4029.3363 5642.9852 13.3461 -109115.0055 4395.3429 0.0000 0.0000 0.0000 -91909.2950 0.0000 -91909.2950 -91909.2950 0.0000 -4278.9957 -4290.3559 369451.9076 -4278.9957 -4290.3559 LINE MINIMIZER BRACKET: DX 9.60617e-07 8.64556e-07 DU -0.00124479 0.00446271 DUDX -68.1096 -51.8435 -37.1751 PRESSURE: 1483 -4384.2 -48.7101 -86.9142 -48.7101 -4488.04 62.4101 -86.9142 62.4101 -3964.8 GPRESSURE: 1483 -4403.4 -47.7756 -92.0886 -41.4904 -4501.41 63.1353 -87.4249 67.3338 -3966.3 ENERGY: 1483 3124.7015 4029.3403 5642.9854 13.3461 -109115.0075 4395.3347 0.0000 0.0000 0.0000 -91909.2994 0.0000 -91909.2994 -91909.2994 0.0000 -4279.0148 -4290.3699 369451.9076 -4279.0148 -4290.3699 LINE MINIMIZER REDUCING GRADIENT FROM 21180.1 TO 21.1801 PRESSURE: 1484 -4398.01 -49.3643 -85.4016 -49.3643 -4502.15 63.1855 -85.4016 63.1855 -3975.48 GPRESSURE: 1484 -4402.83 -48.7515 -93.8223 -42.3048 -4500.72 62.8647 -88.0549 67.1251 -3965.49 ENERGY: 1484 3129.2781 4027.1149 5642.7089 13.2782 -109130.1144 4400.3302 0.0000 0.0000 0.0000 -91917.4041 0.0000 -91917.4041 -91917.4041 0.0000 -4291.8794 -4289.6802 369451.9076 -4291.8794 -4289.6802 PRESSURE: 1485 -4416.52 -50.0661 -83.8804 -50.0661 -4520.9 64.0031 -83.8804 64.0031 -3990.94 GPRESSURE: 1485 -4402.32 -49.7642 -95.5644 -43.1147 -4499.86 62.6567 -88.6854 66.9871 -3964.64 ENERGY: 1485 3138.0135 4026.1965 5642.4937 13.2306 -109145.1682 4405.8651 0.0000 0.0000 0.0000 -91919.3688 0.0000 -91919.3688 -91919.3688 0.0000 -4309.4549 -4288.9403 369451.9076 -4309.4549 -4288.9403 PRESSURE: 1486 -4467.9 -51.5546 -80.8478 -51.5546 -4573.06 65.5056 -80.8478 65.5056 -4036.78 GPRESSURE: 1486 -4401.67 -51.8143 -99.0788 -44.7063 -4498.24 62.1929 -89.9553 66.6477 -3963.42 ENERGY: 1486 3168.0328 4028.2685 5642.2497 13.1963 -109175.6251 4418.6022 0.0000 0.0000 0.0000 -91905.2755 0.0000 -91905.2755 -91905.2755 0.0000 -4359.2463 -4287.7762 369451.9076 -4359.2463 -4287.7762 LINE MINIMIZER BRACKET: DX 0.00052151 0.00104302 DU -1.96475 14.0933 DUDX -9677.44 1872.34 25183.5 PRESSURE: 1487 -4413.09 -49.9395 -84.1633 -49.9395 -4517.53 63.8506 -84.1633 63.8506 -3988.05 GPRESSURE: 1487 -4402.37 -49.5881 -95.3058 -42.974 -4500.08 62.6735 -88.611 66.9936 -3964.79 ENERGY: 1487 3136.2750 4026.2586 5642.5252 13.2371 -109142.6859 4404.9085 0.0000 0.0000 0.0000 -91919.4815 0.0000 -91919.4815 -91919.4815 0.0000 -4306.2252 -4289.0788 369451.9076 -4306.2252 -4289.0788 LINE MINIMIZER BRACKET: DX 0.000434942 8.65676e-05 DU -2.07743 0.112674 DUDX -9677.44 -49.3088 1872.34 PRESSURE: 1488 -4413.42 -49.9488 -84.1304 -49.9488 -4517.86 63.8684 -84.1304 63.8684 -3988.33 GPRESSURE: 1488 -4402.36 -49.6016 -95.3278 -42.9851 -4500.05 62.6743 -88.6136 66.9948 -3964.78 ENERGY: 1488 3136.4437 4026.2508 5642.5220 13.2364 -109142.9319 4405.0035 0.0000 0.0000 0.0000 -91919.4756 0.0000 -91919.4756 -91919.4756 0.0000 -4306.5400 -4289.0623 369451.9076 -4306.5400 -4289.0623 LINE MINIMIZER BRACKET: DX 0.000434942 8.65676e-06 DU -2.07743 0.00589375 DUDX -9677.44 -49.3088 142.937 PRESSURE: 1489 -4413.13 -49.9389 -84.1569 -49.9389 -4517.57 63.8498 -84.1569 63.8498 -3988.08 GPRESSURE: 1489 -4402.37 -49.5879 -95.3049 -42.9738 -4500.07 62.6711 -88.6084 66.991 -3964.79 ENERGY: 1489 3136.2919 4026.2578 5642.5249 13.2370 -109142.7132 4404.9180 0.0000 0.0000 0.0000 -91919.4837 0.0000 -91919.4837 -91919.4837 0.0000 -4306.2594 -4289.0800 369451.9076 -4306.2594 -4289.0800 LINE MINIMIZER BRACKET: DX 8.65676e-07 7.79108e-06 DU -0.00218004 0.00807379 DUDX -49.3088 -30.0916 142.937 PRESSURE: 1490 -4413.16 -49.9411 -84.1546 -49.9411 -4517.59 63.8511 -84.1546 63.8511 -3988.11 GPRESSURE: 1490 -4402.37 -49.5911 -95.3074 -42.9762 -4500.07 62.6705 -88.6092 66.9908 -3964.79 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1490 3136.3070 4026.2571 5642.5246 13.2369 -109142.7322 4404.9266 0.0000 0.0000 0.0000 -91919.4801 0.0000 -91919.4801 -91919.4801 0.0000 -4306.2844 -4289.0751 369451.9076 -4306.2844 -4289.0751 LINE MINIMIZER BRACKET: DX 8.65676e-07 7.79108e-07 DU -0.00218004 0.00359152 DUDX -49.3088 -30.0916 -12.7545 PRESSURE: 1491 -4413.13 -49.9389 -84.1569 -49.9389 -4517.57 63.8498 -84.1569 63.8498 -3988.08 GPRESSURE: 1491 -4402.37 -49.5879 -95.3049 -42.9737 -4500.07 62.6711 -88.6084 66.991 -3964.79 ENERGY: 1491 3136.2919 4026.2578 5642.5249 13.2370 -109142.7132 4404.9180 0.0000 0.0000 0.0000 -91919.4837 0.0000 -91919.4837 -91919.4837 0.0000 -4306.2594 -4289.0800 369451.9076 -4306.2594 -4289.0800 LINE MINIMIZER REDUCING GRADIENT FROM 19516.8 TO 19.5168 PRESSURE: 1492 -4439.3 -44.4224 -85.6492 -44.4224 -4535.7 62.1814 -85.6492 62.1814 -4008.01 GPRESSURE: 1492 -4404.38 -45.7001 -96.6347 -38.497 -4500.14 61.1826 -88.2073 64.7545 -3967.37 ENERGY: 1492 3143.5534 4026.1567 5642.2529 13.2094 -109162.6895 4410.0324 0.0000 0.0000 0.0000 -91927.4848 0.0000 -91927.4848 -91927.4848 0.0000 -4327.6702 -4290.6295 369451.9076 -4327.6702 -4290.6295 PRESSURE: 1493 -4469.68 -38.9097 -87.0339 -38.9097 -4558.34 60.3897 -87.0339 60.3897 -4032.61 GPRESSURE: 1493 -4406.34 -41.8147 -97.852 -34.0186 -4500.19 59.6018 -87.6996 62.4155 -3970.17 ENERGY: 1493 3154.1724 4027.2008 5642.0282 13.2189 -109182.7427 4415.6317 0.0000 0.0000 0.0000 -91930.4907 0.0000 -91930.4907 -91930.4907 0.0000 -4353.5419 -4292.2319 369451.9076 -4353.5419 -4292.2319 PRESSURE: 1494 -4543.49 -27.729 -89.6047 -27.729 -4617.09 56.7478 -89.6047 56.7478 -4095.24 GPRESSURE: 1494 -4410.51 -33.9361 -100.055 -24.9008 -4500.17 56.4915 -86.494 57.7707 -3975.93 ENERGY: 1494 3185.5447 4032.7275 5641.7214 13.3491 -109223.0395 4428.3300 0.0000 0.0000 0.0000 -91921.3667 0.0000 -91921.3667 -91921.3667 0.0000 -4418.6070 -4295.5394 369451.9076 -4418.6070 -4295.5394 LINE MINIMIZER BRACKET: DX 0.000539274 0.00107855 DU -3.00597 9.12404 DUDX -10250.4 -940.021 17878.3 PRESSURE: 1495 -4476.28 -37.8374 -87.2806 -37.8374 -4563.41 60.02 -87.2806 60.02 -4038.06 GPRESSURE: 1495 -4406.75 -41.068 -98.0622 -33.1526 -4500.21 59.2791 -87.5683 61.9418 -3970.72 ENERGY: 1495 3156.7002 4027.5471 5641.9889 13.2252 -109186.7619 4416.8107 0.0000 0.0000 0.0000 -91930.4898 0.0000 -91930.4898 -91930.4898 0.0000 -4359.2505 -4292.5601 369451.9076 -4359.2505 -4292.5601 LINE MINIMIZER BRACKET: DX 0.000539274 0.000107855 DU -3.00597 0.000981968 DUDX -10250.4 -940.021 928.707 LINE MINIMIZER REDUCING GRADIENT FROM 19591.2 TO 19.5912 PRESSURE: 1496 -4462.79 -38.5134 -90.5046 -38.5134 -4540.95 63.2456 -90.5046 63.2456 -4018.83 GPRESSURE: 1496 -4402.43 -41.9269 -99.701 -35.4776 -4490.08 61.4356 -87.8326 64.8739 -3959.59 ENERGY: 1496 3151.6406 4026.7998 5641.7733 13.3005 -109192.9103 4421.4874 0.0000 0.0000 0.0000 -91937.9087 0.0000 -91937.9087 -91937.9087 0.0000 -4340.8553 -4284.0336 369451.9076 -4340.8553 -4284.0336 PRESSURE: 1497 -4453.89 -38.9272 -93.6437 -38.9272 -4523.04 66.3276 -93.6437 66.3276 -4004.73 GPRESSURE: 1497 -4398.26 -42.596 -101.235 -37.5825 -4479.94 63.5537 -87.9748 67.7567 -3948.83 ENERGY: 1497 3150.4805 4027.1807 5641.6147 13.3987 -109199.1706 4426.6773 0.0000 0.0000 0.0000 -91939.8187 0.0000 -91939.8187 -91939.8187 0.0000 -4327.2196 -4275.6775 369451.9076 -4327.2196 -4275.6775 PRESSURE: 1498 -4449.91 -39.643 -99.7527 -39.643 -4500.9 72.0439 -99.7527 72.0439 -3991.62 GPRESSURE: 1498 -4390.44 -44.0046 -104.029 -41.8038 -4459.57 67.6754 -87.9764 73.3858 -3928.21 ENERGY: 1498 3159.8684 4031.3282 5641.4672 13.6641 -109211.9760 4438.6488 0.0000 0.0000 0.0000 -91926.9993 0.0000 -91926.9993 -91926.9993 0.0000 -4314.1438 -4259.4090 369451.9076 -4314.1438 -4259.4090 LINE MINIMIZER BRACKET: DX 0.000520372 0.00104074 DU -1.90998 12.8194 DUDX -8912.96 1787.03 23324.2 PRESSURE: 1499 -4454.97 -38.8646 -93.1457 -38.8646 -4525.58 65.8142 -93.1457 65.8142 -4006.58 GPRESSURE: 1499 -4398.87 -42.4862 -101.003 -37.2376 -4481.53 63.1898 -87.9671 67.2693 -3950.46 ENERGY: 1499 3150.4035 4027.0411 5641.6368 13.3811 -109198.0612 4425.7920 0.0000 0.0000 0.0000 -91939.8067 0.0000 -91939.8067 -91939.8067 0.0000 -4329.0460 -4276.9537 369451.9076 -4329.0460 -4276.9537 LINE MINIMIZER BRACKET: DX 8.51973e-05 0.00104074 DU -0.0119956 12.8194 DUDX 33.1337 1787.03 23324.2 PRESSURE: 1500 -4453.89 -38.9272 -93.6437 -38.9272 -4523.04 66.3276 -93.6437 66.3276 -4004.73 GPRESSURE: 1500 -4398.26 -42.596 -101.235 -37.5825 -4479.94 63.5537 -87.9748 67.7567 -3948.83 TIMING: 1500 CPU: 17.4091, 0.0111998/step Wall: 17.4091, 0.0111998/step, 0.00777766 hours remaining, 3750.484375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1500 3150.4805 4027.1807 5641.6147 13.3987 -109199.1706 4426.6773 0.0000 0.0000 0.0000 -91939.8187 0.0000 -91939.8187 -91939.8187 0.0000 -4327.2196 -4275.6775 369451.9076 -4327.2196 -4275.6775 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1500 LINE MINIMIZER REDUCING GRADIENT FROM 21748.7 TO 21.7487 WRITING COORDINATES TO DCD FILE AT STEP 1500 WRITING COORDINATES TO RESTART FILE AT STEP 1500 FINISHED WRITING RESTART COORDINATES The last position output (seq=1500) takes 0.012 seconds, 3750.484 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 1500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1501 -4418.38 -39.1157 -91.432 -39.1157 -4492.24 64.5961 -91.432 64.5961 -3975.31 GPRESSURE: 1501 -4391.66 -41.9567 -100.233 -38.4444 -4475.4 63.0351 -86.2981 67.5649 -3945.45 ENERGY: 1501 3139.3898 4026.8350 5641.3926 13.4746 -109200.1318 4431.6139 0.0000 0.0000 0.0000 -91947.4259 0.0000 -91947.4259 -91947.4259 0.0000 -4295.3110 -4270.8386 369451.9076 -4295.3110 -4270.8386 PRESSURE: 1502 -4388.04 -39.2717 -89.0849 -39.2717 -4466.77 62.6451 -89.0849 62.6451 -3951.69 GPRESSURE: 1502 -4385.06 -41.3007 -99.0805 -39.2835 -4470.93 62.4422 -84.4907 67.3021 -3942.37 ENERGY: 1502 3132.2679 4027.7983 5641.2323 13.5622 -109201.2257 4437.1477 0.0000 0.0000 0.0000 -91949.2173 0.0000 -91949.2173 -91949.2173 0.0000 -4268.8329 -4266.1238 369451.9076 -4268.8329 -4266.1238 PRESSURE: 1503 -4342.61 -39.6269 -84.1166 -39.6269 -4431.58 58.1973 -84.1166 58.1973 -3921.61 GPRESSURE: 1503 -4371.61 -40.1214 -96.4414 -41.0682 -4461.9 61.187 -80.5529 66.6773 -3936.96 ENERGY: 1503 3129.9498 4033.6514 5641.0992 13.7736 -109203.6306 4450.0783 0.0000 0.0000 0.0000 -91935.0783 0.0000 -91935.0783 -91935.0783 0.0000 -4231.9343 -4256.8252 369451.9076 -4231.9343 -4256.8252 LINE MINIMIZER BRACKET: DX 0.000481349 0.000962697 DU -1.79135 14.139 DUDX -9546.23 2690.49 27373.6 PRESSURE: 1504 -4393.96 -39.2003 -89.6186 -39.2003 -4471.64 63.0807 -89.6186 63.0807 -3956.17 GPRESSURE: 1504 -4386.44 -41.3984 -99.3684 -39.068 -4471.84 62.5797 -84.9115 67.371 -3943 ENERGY: 1504 3133.4332 4027.4877 5641.2608 13.5429 -109200.9722 4435.9364 0.0000 0.0000 0.0000 -91949.3114 0.0000 -91949.3114 -91949.3114 0.0000 -4273.9248 -4267.0911 369451.9076 -4273.9248 -4267.0911 LINE MINIMIZER BRACKET: DX 0.000380361 0.000100987 DU -1.88544 0.0940903 DUDX -9546.23 119.266 2690.49 PRESSURE: 1505 -4396.25 -39.1657 -89.8014 -39.1657 -4473.51 63.2819 -89.8014 63.2819 -3957.86 GPRESSURE: 1505 -4386.95 -41.4281 -99.4557 -38.9804 -4472.15 62.6721 -85.0522 67.4354 -3943.17 ENERGY: 1505 3133.9174 4027.3857 5641.2722 13.5357 -109200.8477 4435.4871 0.0000 0.0000 0.0000 -91949.2497 0.0000 -91949.2497 -91949.2497 0.0000 -4275.8725 -4267.4235 369451.9076 -4275.8725 -4267.4235 LINE MINIMIZER BRACKET: DX 3.80361e-05 0.000100987 DU -0.0616398 0.0940903 DUDX -848.536 119.266 2690.49 PRESSURE: 1506 -4394.19 -39.1996 -89.6395 -39.1996 -4471.82 63.0935 -89.6395 63.0935 -3956.34 GPRESSURE: 1506 -4386.49 -41.4046 -99.3802 -39.0619 -4471.87 62.581 -84.9283 67.37 -3943.01 ENERGY: 1506 3133.4805 4027.4771 5641.2619 13.5421 -109200.9575 4435.8913 0.0000 0.0000 0.0000 -91949.3047 0.0000 -91949.3047 -91949.3047 0.0000 -4274.1158 -4267.1221 369451.9076 -4274.1158 -4267.1221 LINE MINIMIZER BRACKET: DX 3.80361e-06 0.000100987 DU -0.00669666 0.0940903 DUDX 22.5276 119.266 2690.49 PRESSURE: 1507 -4393.96 -39.2003 -89.6186 -39.2003 -4471.64 63.0807 -89.6186 63.0807 -3956.17 GPRESSURE: 1507 -4386.44 -41.3984 -99.3684 -39.068 -4471.84 62.5797 -84.9115 67.371 -3943 ENERGY: 1507 3133.4332 4027.4877 5641.2608 13.5429 -109200.9722 4435.9364 0.0000 0.0000 0.0000 -91949.3114 0.0000 -91949.3114 -91949.3114 0.0000 -4273.9248 -4267.0911 369451.9076 -4273.9248 -4267.0911 LINE MINIMIZER REDUCING GRADIENT FROM 17753.7 TO 17.7537 PRESSURE: 1508 -4384.82 -39.9558 -88.9543 -39.9558 -4460.86 62.0905 -88.9543 62.0905 -3940.91 GPRESSURE: 1508 -4386.37 -41.3488 -100.346 -38.7209 -4467.3 63.7661 -87.0535 66.9904 -3941.99 ENERGY: 1508 3131.6437 4029.5037 5641.0929 13.4998 -109212.4627 4440.0994 0.0000 0.0000 0.0000 -91956.6232 0.0000 -91956.6232 -91956.6232 0.0000 -4262.1955 -4265.2230 369451.9076 -4262.1955 -4265.2230 PRESSURE: 1509 -4379.72 -40.7062 -88.2923 -40.7062 -4454.15 61.1595 -88.2923 61.1595 -3929.8 GPRESSURE: 1509 -4386.33 -41.2541 -101.302 -38.3302 -4462.8 65.0781 -89.1971 66.7209 -3941.05 ENERGY: 1509 3133.3706 4032.8168 5640.9793 13.4849 -109223.9547 4444.7017 0.0000 0.0000 0.0000 -91958.6014 0.0000 -91958.6014 -91958.6014 0.0000 -4254.5540 -4263.3933 369451.9076 -4254.5540 -4263.3933 PRESSURE: 1510 -4381.86 -42.3363 -86.7451 -42.3363 -4452.88 58.9301 -86.7451 58.9301 -3920.05 GPRESSURE: 1510 -4386.52 -41.1113 -102.882 -37.5836 -4453.76 67.4741 -93.2431 65.9925 -3939.39 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1510 3147.3712 4043.3472 5640.9149 13.5401 -109247.0288 4455.2696 0.0000 0.0000 0.0000 -91946.5859 0.0000 -91946.5859 -91946.5859 0.0000 -4251.5956 -4259.8897 369451.9076 -4251.5956 -4259.8897 LINE MINIMIZER BRACKET: DX 0.00055219 0.00110438 DU -1.97817 12.0155 DUDX -8192.68 1387.84 20657.5 PRESSURE: 1511 -4380.2 -40.5778 -88.3712 -40.5778 -4454.88 61.281 -88.3712 61.281 -3931.09 GPRESSURE: 1511 -4386.35 -41.2425 -101.157 -38.3662 -4463.46 64.8844 -88.885 66.7488 -3941.17 ENERGY: 1511 3132.9184 4032.2762 5640.9919 13.4853 -109222.3618 4444.0323 0.0000 0.0000 0.0000 -91958.6576 0.0000 -91958.6576 -91958.6576 0.0000 -4255.3878 -4263.6596 369451.9076 -4255.3878 -4263.6596 LINE MINIMIZER BRACKET: DX 0.000475096 7.7094e-05 DU -2.03441 0.0562372 DUDX -8192.68 48.4872 1387.84 PRESSURE: 1512 -4380.57 -40.5142 -88.4151 -40.5142 -4455.38 61.3854 -88.4151 61.3854 -3931.92 GPRESSURE: 1512 -4386.39 -41.2527 -101.064 -38.4025 -4463.89 64.7943 -88.6864 66.7934 -3941.24 ENERGY: 1512 3132.6739 4031.9557 5641.0002 13.4858 -109221.3943 4443.6242 0.0000 0.0000 0.0000 -91958.6545 0.0000 -91958.6545 -91958.6545 0.0000 -4255.9560 -4263.8385 369451.9076 -4255.9560 -4263.8385 LINE MINIMIZER BRACKET: DX 4.75096e-05 7.7094e-05 DU -0.00311775 0.0562372 DUDX -776.544 48.4872 1387.84 PRESSURE: 1513 -4380.29 -40.5597 -88.3869 -40.5597 -4454.99 61.2962 -88.3869 61.2962 -3931.26 GPRESSURE: 1513 -4386.37 -41.2396 -101.143 -38.3695 -4463.56 64.8589 -88.8491 66.7513 -3941.18 ENERGY: 1513 3132.8643 4032.2073 5640.9936 13.4854 -109222.1607 4443.9454 0.0000 0.0000 0.0000 -91958.6647 0.0000 -91958.6647 -91958.6647 0.0000 -4255.5106 -4263.7017 369451.9076 -4255.5106 -4263.7017 LINE MINIMIZER BRACKET: DX 3.74159e-05 1.00937e-05 DU -0.0101914 0.00707364 DUDX -776.544 -126.905 48.4872 PRESSURE: 1514 -4380.28 -40.5601 -88.389 -40.5601 -4454.98 61.2954 -88.389 61.2954 -3931.24 GPRESSURE: 1514 -4386.36 -41.2385 -101.148 -38.3674 -4463.55 64.8621 -88.8566 66.7515 -3941.18 ENERGY: 1514 3132.8696 4032.2142 5640.9935 13.4854 -109222.1811 4443.9541 0.0000 0.0000 0.0000 -91958.6643 0.0000 -91958.6643 -91958.6643 0.0000 -4255.4986 -4263.6976 369451.9076 -4255.4986 -4263.6976 LINE MINIMIZER BRACKET: DX 3.74159e-05 1.00937e-06 DU -0.0101914 0.00033424 DUDX -776.544 -126.905 -109.321 PRESSURE: 1515 -4380.29 -40.5597 -88.3869 -40.5597 -4454.99 61.2962 -88.3869 61.2962 -3931.26 GPRESSURE: 1515 -4386.37 -41.2396 -101.143 -38.3695 -4463.56 64.8589 -88.8491 66.7513 -3941.18 ENERGY: 1515 3132.8643 4032.2073 5640.9936 13.4854 -109222.1607 4443.9454 0.0000 0.0000 0.0000 -91958.6647 0.0000 -91958.6647 -91958.6647 0.0000 -4255.5106 -4263.7017 369451.9076 -4255.5106 -4263.7017 LINE MINIMIZER REDUCING GRADIENT FROM 18920.7 TO 18.9207 PRESSURE: 1516 -4392 -41.873 -91.9279 -41.873 -4454.21 63.9251 -91.9279 63.9251 -3931.13 GPRESSURE: 1516 -4388.04 -43.2402 -102.603 -40.6619 -4455.29 66.2675 -91.2771 67.6721 -3932.62 ENERGY: 1516 3137.4067 4035.8840 5640.9062 13.4435 -109241.7487 4447.9925 0.0000 0.0000 0.0000 -91966.1158 0.0000 -91966.1158 -91966.1158 0.0000 -4259.1135 -4258.6512 369451.9076 -4259.1135 -4258.6512 PRESSURE: 1517 -4407.86 -42.9731 -95.391 -42.9731 -4457.73 66.4049 -95.391 66.4049 -3935.43 GPRESSURE: 1517 -4389.8 -45.0927 -103.986 -42.7979 -4447.12 67.5998 -93.6302 68.5177 -3924.24 ENERGY: 1517 3145.4603 4040.8467 5640.8747 13.4475 -109261.3960 4452.5115 0.0000 0.0000 0.0000 -91968.2553 0.0000 -91968.2553 -91968.2553 0.0000 -4267.0077 -4253.7223 369451.9076 -4267.0077 -4253.7223 PRESSURE: 1518 -4451.98 -44.9883 -102.175 -44.9883 -4477.12 71.1387 -102.175 71.1387 -3957.24 GPRESSURE: 1518 -4393.47 -48.7952 -106.537 -47.0589 -4430.54 70.2485 -98.1977 70.199 -3907.95 ENERGY: 1518 3172.1472 4054.6308 5640.9787 13.5933 -109300.6831 4463.0142 0.0000 0.0000 0.0000 -91956.3189 0.0000 -91956.3189 -91956.3189 0.0000 -4295.4485 -4243.9841 369451.9076 -4295.4485 -4243.9841 LINE MINIMIZER BRACKET: DX 0.000531122 0.00106224 DU -2.13948 11.9364 DUDX -8935.23 1089.32 21310.4 PRESSURE: 1519 -4405.95 -42.8503 -95.0385 -42.8503 -4457.18 66.1503 -95.0385 66.1503 -3934.79 GPRESSURE: 1519 -4389.58 -44.8851 -103.855 -42.5628 -4448.01 67.4646 -93.3955 68.4341 -3925.15 ENERGY: 1519 3144.4360 4040.2573 5640.8754 13.4449 -109259.3107 4452.0078 0.0000 0.0000 0.0000 -91968.2893 0.0000 -91968.2893 -91968.2893 0.0000 -4265.9727 -4254.2484 369451.9076 -4265.9727 -4254.2484 LINE MINIMIZER BRACKET: DX 0.000474595 5.65273e-05 DU -2.17355 0.0340757 DUDX -8935.23 20.2003 1089.32 PRESSURE: 1520 -4404.44 -42.746 -94.7699 -42.746 -4456.75 65.963 -94.7699 65.963 -3934.25 GPRESSURE: 1520 -4389.46 -44.7129 -103.774 -42.3644 -4448.76 67.3795 -93.227 68.3886 -3925.88 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1520 3143.6067 4039.7738 5640.8765 13.4431 -109257.5683 4451.5890 0.0000 0.0000 0.0000 -91968.2791 0.0000 -91968.2791 -91968.2791 0.0000 -4265.1493 -4254.7010 369451.9076 -4265.1493 -4254.7010 LINE MINIMIZER BRACKET: DX 4.74595e-05 5.65273e-05 DU -0.0102417 0.0340757 DUDX -877.118 20.2003 1089.32 PRESSURE: 1521 -4405.81 -42.8441 -95.0215 -42.8441 -4457.11 66.1403 -95.0215 66.1403 -3934.73 GPRESSURE: 1521 -4389.58 -44.8722 -103.856 -42.5466 -4448.07 67.4656 -93.3893 68.4386 -3925.22 ENERGY: 1521 3144.3518 4040.2085 5640.8755 13.4447 -109259.1300 4451.9657 0.0000 0.0000 0.0000 -91968.2838 0.0000 -91968.2838 -91968.2838 0.0000 -4265.8820 -4254.2866 369451.9076 -4265.8820 -4254.2866 LINE MINIMIZER BRACKET: DX 4.74595e-06 5.65273e-05 DU -0.00558335 0.0340757 DUDX -69.4467 20.2003 1089.32 PRESSURE: 1522 -4405.94 -42.8509 -95.0355 -42.8509 -4457.17 66.1498 -95.0355 66.1498 -3934.78 GPRESSURE: 1522 -4389.59 -44.8849 -103.854 -42.5626 -4448.02 67.465 -93.3932 68.435 -3925.16 ENERGY: 1522 3144.4275 4040.2525 5640.8754 13.4449 -109259.2957 4452.0036 0.0000 0.0000 0.0000 -91968.2919 0.0000 -91968.2919 -91968.2919 0.0000 -4265.9668 -4254.2555 369451.9076 -4265.9668 -4254.2555 LINE MINIMIZER BRACKET: DX 4.27135e-06 4.74595e-07 DU -0.00810397 0.00252063 DUDX -69.4467 11.2627 20.2003 LINE MINIMIZER REDUCING GRADIENT FROM 20846.4 TO 20.8464 PRESSURE: 1523 -4406.21 -39.2778 -95.5403 -39.2778 -4457.65 65.697 -95.5403 65.697 -3939.41 GPRESSURE: 1523 -4386.51 -40.7678 -101.026 -39.9528 -4448.36 68.0642 -90.5447 69.5283 -3922.28 ENERGY: 1523 3144.2972 4042.5131 5640.7469 13.4787 -109273.1001 4456.1154 0.0000 0.0000 0.0000 -91975.9487 0.0000 -91975.9487 -91975.9487 0.0000 -4267.7553 -4252.3835 369451.9076 -4267.7553 -4252.3835 PRESSURE: 1524 -4410.95 -35.7177 -96.0931 -35.7177 -4462.76 65.1472 -96.0931 65.1472 -3948.88 GPRESSURE: 1524 -4383.32 -36.6888 -98.2021 -37.3797 -4448.68 68.6722 -87.7149 70.6195 -3919.48 ENERGY: 1524 3147.9829 4046.0012 5640.6695 13.5388 -109286.8936 4460.7741 0.0000 0.0000 0.0000 -91977.9272 0.0000 -91977.9272 -91977.9272 0.0000 -4274.1976 -4250.4940 369451.9076 -4274.1976 -4250.4940 PRESSURE: 1525 -4434.44 -28.7507 -97.1165 -28.7507 -4487.1 63.4119 -97.1165 63.4119 -3982.62 GPRESSURE: 1525 -4377.18 -28.8026 -92.3854 -32.4506 -4449.38 69.5481 -81.9171 72.4426 -3914.43 ENERGY: 1525 3166.8696 4056.6719 5640.6685 13.7385 -109314.8102 4471.7907 0.0000 0.0000 0.0000 -91965.0710 0.0000 -91965.0710 -91965.0710 0.0000 -4301.3872 -4246.9958 369451.9076 -4301.3872 -4246.9958 LINE MINIMIZER BRACKET: DX 0.000500729 0.00100146 DU -1.97846 12.8562 DUDX -9686.12 1530.81 24218.3 PRESSURE: 1526 -4409.96 -36.2026 -96.0301 -36.2026 -4461.76 65.2279 -96.0301 65.2279 -3947.23 GPRESSURE: 1526 -4383.72 -37.2457 -98.6142 -37.7255 -4448.63 68.5851 -88.1236 70.4681 -3919.83 ENERGY: 1526 3147.2386 4045.4403 5640.6772 13.5288 -109284.9363 4460.0903 0.0000 0.0000 0.0000 -91977.9611 0.0000 -91977.9611 -91977.9611 0.0000 -4272.9854 -4250.7254 369451.9076 -4272.9854 -4250.7254 LINE MINIMIZER BRACKET: DX 0.000430816 6.99129e-05 DU -2.01236 0.0338953 DUDX -9686.12 -39.7743 1530.81 PRESSURE: 1527 -4410.07 -36.1629 -96.0362 -36.1629 -4461.84 65.2332 -96.0362 65.2332 -3947.4 GPRESSURE: 1527 -4383.69 -37.1994 -98.5732 -37.7 -4448.62 68.6074 -88.0831 70.4955 -3919.8 ENERGY: 1527 3147.3097 4045.4954 5640.6764 13.5298 -109285.1335 4460.1582 0.0000 0.0000 0.0000 -91977.9641 0.0000 -91977.9641 -91977.9641 0.0000 -4273.1040 -4250.7034 369451.9076 -4273.1040 -4250.7034 LINE MINIMIZER BRACKET: DX 6.99129e-06 6.29216e-05 DU -0.00302491 0.0369202 DUDX -39.7743 117.285 1530.81 PRESSURE: 1528 -4410.06 -36.1678 -96.0378 -36.1678 -4461.84 65.2331 -96.0378 65.2331 -3947.38 GPRESSURE: 1528 -4383.69 -37.2049 -98.58 -37.7033 -4448.62 68.6053 -88.0895 70.4929 -3919.81 ENERGY: 1528 3147.3021 4045.4895 5640.6765 13.5297 -109285.1130 4460.1509 0.0000 0.0000 0.0000 -91977.9644 0.0000 -91977.9644 -91977.9644 0.0000 -4273.0919 -4250.7065 369451.9076 -4273.0919 -4250.7065 LINE MINIMIZER BRACKET: DX 6.2458e-06 7.45497e-07 DU -0.00330401 0.000279102 DUDX -39.7743 100.531 117.285 PRESSURE: 1529 -4410.05 -36.1707 -96.0368 -36.1707 -4461.83 65.2323 -96.0368 65.2323 -3947.37 GPRESSURE: 1529 -4383.7 -37.2084 -98.5832 -37.7051 -4448.62 68.6028 -88.0927 70.4901 -3919.81 ENERGY: 1529 3147.2957 4045.4846 5640.6766 13.5296 -109285.0964 4460.1449 0.0000 0.0000 0.0000 -91977.9651 0.0000 -91977.9651 -91977.9651 0.0000 -4273.0823 -4250.7094 369451.9076 -4273.0823 -4250.7094 LINE MINIMIZER BRACKET: DX 5.62122e-06 6.2458e-07 DU -0.0040229 0.000718883 DUDX -39.7743 86.4917 100.531 PRESSURE: 1530 -4410.04 -36.1754 -96.0356 -36.1754 -4461.82 65.2324 -96.0356 65.2324 -3947.35 GPRESSURE: 1530 -4383.7 -37.2136 -98.5859 -37.7087 -4448.63 68.6019 -88.0951 70.4882 -3919.81 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1530 3147.2900 4045.4801 5640.6766 13.5295 -109285.0803 4460.1394 0.0000 0.0000 0.0000 -91977.9646 0.0000 -91977.9646 -91977.9646 0.0000 -4273.0725 -4250.7110 369451.9076 -4273.0725 -4250.7110 LINE MINIMIZER BRACKET: DX 5.62122e-07 6.2458e-07 DU -0.000444136 0.000718883 DUDX 73.9275 86.4917 100.531 PRESSURE: 1531 -4410.05 -36.1707 -96.0368 -36.1707 -4461.83 65.2323 -96.0368 65.2323 -3947.37 GPRESSURE: 1531 -4383.7 -37.2084 -98.5832 -37.7051 -4448.62 68.6028 -88.0927 70.4901 -3919.81 ENERGY: 1531 3147.2957 4045.4846 5640.6766 13.5296 -109285.0964 4460.1449 0.0000 0.0000 0.0000 -91977.9651 0.0000 -91977.9651 -91977.9651 0.0000 -4273.0823 -4250.7094 369451.9076 -4273.0823 -4250.7094 LINE MINIMIZER REDUCING GRADIENT FROM 19564.7 TO 19.5647 PRESSURE: 1532 -4388.89 -37.5912 -96.5102 -37.5912 -4441.17 66.7928 -96.5102 66.7928 -3925.78 GPRESSURE: 1532 -4378.8 -35.4995 -98.4172 -37.3075 -4443.32 73.7159 -90.2393 74.0883 -3917.35 ENERGY: 1532 3139.9122 4042.8505 5640.4408 13.5072 -109285.7383 4463.4133 0.0000 0.0000 0.0000 -91985.6144 0.0000 -91985.6144 -91985.6144 0.0000 -4251.9473 -4246.4919 369451.9076 -4251.9473 -4246.4919 PRESSURE: 1533 -4372.47 -38.9937 -96.978 -38.9937 -4424.64 68.2168 -96.978 68.2168 -3908.72 GPRESSURE: 1533 -4374.2 -33.7569 -98.2262 -36.8695 -4437.69 78.7027 -92.3816 77.5395 -3914.98 ENERGY: 1533 3135.7353 4041.2722 5640.2500 13.4995 -109286.4719 4467.1866 0.0000 0.0000 0.0000 -91988.5283 0.0000 -91988.5283 -91988.5283 0.0000 -4235.2774 -4242.2890 369451.9076 -4235.2774 -4242.2890 PRESSURE: 1534 -4352.63 -41.7933 -97.5782 -41.7933 -4404.75 71.0796 -97.5782 71.0796 -3888.27 GPRESSURE: 1534 -4364.66 -30.2513 -97.4551 -35.9575 -4426.12 88.685 -96.2903 84.4705 -3910.56 ENERGY: 1534 3137.0144 4041.2853 5640.0036 13.5285 -109288.1326 4476.2956 0.0000 0.0000 0.0000 -91980.0051 0.0000 -91980.0051 -91980.0051 0.0000 -4215.2150 -4233.7823 369451.9076 -4215.2150 -4233.7823 LINE MINIMIZER BRACKET: DX 0.000512769 0.00102554 DU -2.91391 8.52312 DUDX -10278.6 -969.106 17781.8 PRESSURE: 1535 -4369.64 -39.2625 -97.0344 -39.2625 -4421.86 68.4741 -97.0344 68.4741 -3905.87 GPRESSURE: 1535 -4373.21 -33.3959 -98.1521 -36.7702 -4436.55 79.6709 -92.7713 78.2063 -3914.53 ENERGY: 1535 3135.2847 4041.0833 5640.2172 13.4998 -109286.6096 4468.0028 0.0000 0.0000 0.0000 -91988.5218 0.0000 -91988.5218 -91988.5218 0.0000 -4232.4576 -4241.4271 369451.9076 -4232.4576 -4241.4271 LINE MINIMIZER BRACKET: DX 0.000512769 0.000102554 DU -2.91391 0.00648334 DUDX -10278.6 -969.106 896.424 PRESSURE: 1536 -4371.12 -39.1368 -97.0049 -39.1368 -4423.33 68.3376 -97.0049 68.3376 -3907.36 GPRESSURE: 1536 -4373.73 -33.6036 -98.1938 -36.8414 -4437.17 79.1569 -92.5652 77.8535 -3914.77 ENERGY: 1536 3135.5078 4041.1783 5640.2344 13.4996 -109286.5408 4467.5671 0.0000 0.0000 0.0000 -91988.5536 0.0000 -91988.5536 -91988.5536 0.0000 -4233.9365 -4241.8893 369451.9076 -4233.9365 -4241.8893 LINE MINIMIZER BRACKET: DX 4.81368e-05 5.44171e-05 DU -0.0253172 0.0318005 DUDX -969.106 -93.6574 896.424 PRESSURE: 1537 -4370.97 -39.1508 -97.0112 -39.1508 -4423.17 68.3467 -97.0112 68.3467 -3907.21 GPRESSURE: 1537 -4373.68 -33.5837 -98.1937 -36.8349 -4437.1 79.2048 -92.588 77.8836 -3914.75 ENERGY: 1537 3135.4839 4041.1683 5640.2326 13.4996 -109286.5475 4467.6104 0.0000 0.0000 0.0000 -91988.5527 0.0000 -91988.5527 -91988.5527 0.0000 -4233.7862 -4241.8428 369451.9076 -4233.7862 -4241.8428 LINE MINIMIZER BRACKET: DX 4.81368e-05 5.44171e-06 DU -0.0253172 0.000923729 DUDX -969.106 -93.6574 5.20405 LINE MINIMIZER REDUCING GRADIENT FROM 21626.7 TO 21.6267 PRESSURE: 1538 -4367.28 -43.758 -95.3789 -43.758 -4413.66 68.0249 -95.3789 68.0249 -3892 GPRESSURE: 1538 -4377.65 -36.9227 -98.0508 -40.2073 -4432.19 78.071 -96.971 74.7906 -3911.62 ENERGY: 1538 3131.8990 4037.1209 5640.0037 13.4445 -109289.8365 4471.2105 0.0000 0.0000 0.0000 -91996.1578 0.0000 -91996.1578 -91996.1578 0.0000 -4224.3130 -4240.4899 369451.9076 -4224.3130 -4240.4899 PRESSURE: 1539 -4368.61 -48.4415 -93.7275 -48.4415 -4409.05 67.5274 -93.7275 67.5274 -3882.09 GPRESSURE: 1539 -4381.85 -40.3066 -97.8443 -43.6052 -4427.32 76.8381 -101.316 71.6101 -3908.86 ENERGY: 1539 3132.2287 4034.3329 5639.8399 13.4272 -109293.3254 4475.3637 0.0000 0.0000 0.0000 -91998.1331 0.0000 -91998.1331 -91998.1331 0.0000 -4219.9172 -4239.3426 369451.9076 -4219.9172 -4239.3426 PRESSURE: 1540 -4385.41 -57.8672 -90.1714 -57.8672 -4414.03 66.19 -90.1714 66.19 -3877.33 GPRESSURE: 1540 -4390.01 -47.018 -96.9948 -50.2937 -4417.07 74.247 -109.698 65.1403 -3903.59 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1540 3144.6626 4032.5347 5639.7072 13.5049 -109300.2037 4485.3875 0.0000 0.0000 0.0000 -91984.4069 0.0000 -91984.4069 -91984.4069 0.0000 -4225.5889 -4236.8905 369451.9076 -4225.5889 -4236.8905 LINE MINIMIZER BRACKET: DX 0.00048479 0.00096958 DU -1.97528 13.7262 DUDX -9758.47 2143.74 26135 PRESSURE: 1541 -4367.99 -47.6515 -93.9993 -47.6515 -4409.47 67.6373 -93.9993 67.6373 -3883.41 GPRESSURE: 1541 -4381.07 -39.7454 -97.8728 -43.0407 -4428.12 77.0698 -100.554 72.1746 -3909.29 ENERGY: 1541 3131.8925 4034.7237 5639.8635 13.4275 -109292.6848 4474.6077 0.0000 0.0000 0.0000 -91998.1699 0.0000 -91998.1699 -91998.1699 0.0000 -4220.2870 -4239.4978 369451.9076 -4220.2870 -4239.4978 LINE MINIMIZER BRACKET: DX 0.000401224 8.35658e-05 DU -2.01212 0.036837 DUDX -9758.47 88.4394 2143.74 PRESSURE: 1542 -4367.78 -47.241 -94.132 -47.241 -4409.75 67.6885 -94.132 67.6885 -3884.11 GPRESSURE: 1542 -4380.75 -39.4421 -97.8857 -42.7396 -4428.54 77.1803 -100.19 72.4468 -3909.52 ENERGY: 1542 3131.7724 4034.9246 5639.8755 13.4280 -109292.4086 4474.2507 0.0000 0.0000 0.0000 -91998.1574 0.0000 -91998.1574 -91998.1574 0.0000 -4220.5488 -4239.6060 369451.9076 -4220.5488 -4239.6060 LINE MINIMIZER BRACKET: DX 4.01224e-05 8.35658e-05 DU -0.0125564 0.036837 DUDX -897.805 88.4394 2143.74 PRESSURE: 1543 -4367.96 -47.6087 -94.0034 -47.6087 -4409.49 67.6431 -94.0034 67.6431 -3883.49 GPRESSURE: 1543 -4381.04 -39.7143 -97.8637 -43.01 -4428.17 77.0827 -100.502 72.2045 -3909.33 ENERGY: 1543 3131.8779 4034.7454 5639.8648 13.4275 -109292.6547 4474.5682 0.0000 0.0000 0.0000 -91998.1709 0.0000 -91998.1709 -91998.1709 0.0000 -4220.3146 -4239.5102 369451.9076 -4220.3146 -4239.5102 LINE MINIMIZER BRACKET: DX 3.57023e-05 4.42013e-06 DU -0.0135204 0.000964048 DUDX -897.805 -20.2846 88.4394 LINE MINIMIZER REDUCING GRADIENT FROM 19914.3 TO 19.9143 PRESSURE: 1544 -4391.1 -46.2716 -88.7275 -46.2716 -4434.9 65.6671 -88.7275 65.6671 -3903.83 GPRESSURE: 1544 -4388.79 -40.1977 -93.7494 -42.7661 -4435.26 73.0412 -99.4435 69.0953 -3910.46 ENERGY: 1544 3136.6032 4032.9101 5639.6116 13.4467 -109307.0225 4478.8373 0.0000 0.0000 0.0000 -92005.6136 0.0000 -92005.6136 -92005.6136 0.0000 -4243.2753 -4244.8377 369451.9076 -4243.2753 -4244.8377 PRESSURE: 1545 -4418.69 -44.8314 -83.3807 -44.8314 -4464.65 63.5303 -83.3807 63.5303 -3928.94 GPRESSURE: 1545 -4396.57 -40.5435 -89.4906 -42.3841 -4442.23 68.9222 -98.2817 65.9058 -3911.7 ENERGY: 1545 3144.8796 4032.1745 5639.4253 13.5103 -109321.4284 4483.6147 0.0000 0.0000 0.0000 -92007.8240 0.0000 -92007.8240 -92007.8240 0.0000 -4270.7596 -4250.1649 369451.9076 -4270.7596 -4250.1649 PRESSURE: 1546 -4486.83 -41.9762 -72.5592 -41.9762 -4537.76 58.8089 -72.5592 58.8089 -3993.56 GPRESSURE: 1546 -4411.72 -41.1546 -80.6427 -41.5068 -4456.31 60.4354 -95.6897 59.3475 -3914.68 ENERGY: 1546 3172.1357 4034.0113 5639.2544 13.7711 -109350.4674 4494.7481 0.0000 0.0000 0.0000 -91996.5468 0.0000 -91996.5468 -91996.5468 0.0000 -4339.3853 -4260.9058 369451.9076 -4339.3853 -4260.9058 LINE MINIMIZER BRACKET: DX 0.000502396 0.00100479 DU -2.21035 11.2771 DUDX -9590.59 780.766 21735.6 PRESSURE: 1547 -4415.67 -44.9507 -83.9253 -44.9507 -4461.46 63.7725 -83.9253 63.7725 -3926.18 GPRESSURE: 1547 -4395.72 -40.485 -89.9329 -42.4004 -4441.52 69.3576 -98.4091 66.2486 -3911.54 ENERGY: 1547 3143.8919 4032.1985 5639.4409 13.5019 -109319.9491 4483.1137 0.0000 0.0000 0.0000 -92007.8021 0.0000 -92007.8021 -92007.8021 0.0000 -4267.7691 -4249.5946 369451.9076 -4267.7691 -4249.5946 LINE MINIMIZER BRACKET: DX 5.02396e-05 0.00100479 DU -0.0218831 11.2771 DUDX -259.053 780.766 21735.6 PRESSURE: 1548 -4417.74 -44.8662 -83.5389 -44.8662 -4463.61 63.5971 -83.5389 63.5971 -3928.06 GPRESSURE: 1548 -4396.31 -40.5226 -89.616 -42.3858 -4441.99 69.0515 -98.3055 66.0042 -3911.66 ENERGY: 1548 3144.5587 4032.1810 5639.4303 13.5075 -109320.9587 4483.4534 0.0000 0.0000 0.0000 -92007.8278 0.0000 -92007.8278 -92007.8278 0.0000 -4269.8002 -4249.9874 369451.9076 -4269.8002 -4249.9874 LINE MINIMIZER BRACKET: DX 3.41153e-05 1.61243e-05 DU -0.0256878 0.00380464 DUDX -259.053 446.86 780.766 PRESSURE: 1549 -4417.36 -44.8849 -83.6083 -44.8849 -4463.21 63.6308 -83.6083 63.6308 -3927.73 GPRESSURE: 1549 -4396.21 -40.5182 -89.6715 -42.3914 -4441.91 69.1092 -98.3218 66.0505 -3911.66 ENERGY: 1549 3144.4333 4032.1839 5639.4322 13.5065 -109320.7823 4483.3899 0.0000 0.0000 0.0000 -92007.8365 0.0000 -92007.8365 -92007.8365 0.0000 -4269.4326 -4249.9266 369451.9076 -4269.4326 -4249.9266 LINE MINIMIZER BRACKET: DX 2.77624e-05 6.35288e-06 DU -0.0344067 0.00871896 DUDX -259.053 315.345 446.86 PRESSURE: 1550 -4417.19 -44.8906 -83.6441 -44.8906 -4463.03 63.6475 -83.6441 63.6475 -3927.57 GPRESSURE: 1550 -4396.16 -40.5137 -89.7021 -42.3917 -4441.86 69.1366 -98.3344 66.0728 -3911.65 TIMING: 1550 CPU: 17.9744, 0.0113057/step Wall: 17.9744, 0.0113056/step, 0.00769412 hours remaining, 3750.484375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1550 3144.3779 4032.1852 5639.4331 13.5060 -109320.6964 4483.3619 0.0000 0.0000 0.0000 -92007.8323 0.0000 -92007.8323 -92007.8323 0.0000 -4269.2618 -4249.8915 369451.9076 -4269.2618 -4249.8915 LINE MINIMIZER BRACKET: DX 2.81561e-06 6.35288e-06 DU -0.00416005 0.00871896 DUDX 257.124 315.345 446.86 PRESSURE: 1551 -4417.36 -44.8849 -83.6083 -44.8849 -4463.21 63.6308 -83.6083 63.6308 -3927.73 GPRESSURE: 1551 -4396.21 -40.5182 -89.6715 -42.3914 -4441.91 69.1092 -98.3219 66.0505 -3911.66 ENERGY: 1551 3144.4333 4032.1839 5639.4322 13.5065 -109320.7823 4483.3899 0.0000 0.0000 0.0000 -92007.8365 0.0000 -92007.8365 -92007.8365 0.0000 -4269.4326 -4249.9266 369451.9076 -4269.4326 -4249.9266 LINE MINIMIZER REDUCING GRADIENT FROM 17801.4 TO 17.8014 PRESSURE: 1552 -4433.54 -43.5175 -83.6651 -43.5175 -4477.83 67.2924 -83.6651 67.2924 -3942.86 GPRESSURE: 1552 -4396.95 -41.9209 -88.6126 -44.0947 -4442.33 72.641 -98.5065 71.4713 -3909.99 ENERGY: 1552 3148.8035 4030.8664 5639.1624 13.5478 -109334.0849 4487.1653 0.0000 0.0000 0.0000 -92014.5394 0.0000 -92014.5394 -92014.5394 0.0000 -4284.7438 -4249.7555 369451.9076 -4284.7438 -4249.7555 PRESSURE: 1553 -4453.93 -42.1418 -83.6963 -42.1418 -4496.49 70.8869 -83.6963 70.8869 -3962.5 GPRESSURE: 1553 -4397.81 -43.2444 -87.407 -45.7181 -4442.74 76.2024 -98.5626 76.9245 -3908.67 ENERGY: 1553 3156.6997 4030.6902 5638.9430 13.6142 -109347.5102 4491.3807 0.0000 0.0000 0.0000 -92016.1824 0.0000 -92016.1824 -92016.1824 0.0000 -4304.3070 -4249.7385 369451.9076 -4304.3070 -4249.7385 PRESSURE: 1554 -4507.58 -39.7071 -84.0207 -39.7071 -4545.84 77.7437 -84.0207 77.7437 -4014.77 GPRESSURE: 1554 -4400.15 -45.973 -84.8879 -49.0611 -4443.35 83.2441 -98.625 87.7837 -3906.63 ENERGY: 1554 3183.1073 4033.7525 5638.6571 13.8230 -109374.6326 4501.1763 0.0000 0.0000 0.0000 -92004.1165 0.0000 -92004.1165 -92004.1165 0.0000 -4356.0633 -4250.0406 369451.9076 -4356.0633 -4250.0406 LINE MINIMIZER BRACKET: DX 0.000522096 0.00104419 DU -1.64294 12.0659 DUDX -8013.71 1803.21 21573.8 PRESSURE: 1555 -4449.94 -42.3857 -83.6889 -42.3857 -4492.83 70.223 -83.6889 70.223 -3958.65 GPRESSURE: 1555 -4397.68 -43.001 -87.6352 -45.4216 -4442.7 75.5399 -98.5593 75.9147 -3908.94 ENERGY: 1555 3154.9986 4030.6374 5638.9792 13.6002 -109345.0972 4490.5796 0.0000 0.0000 0.0000 -92016.3021 0.0000 -92016.3021 -92016.3021 0.0000 -4300.4707 -4249.7737 369451.9076 -4300.4707 -4249.7737 LINE MINIMIZER BRACKET: DX 0.000427001 9.50951e-05 DU -1.7627 0.11976 DUDX -8013.71 12.4171 1803.21 LINE MINIMIZER REDUCING GRADIENT FROM 19778.4 TO 19.7784 PRESSURE: 1556 -4441.7 -42.6375 -85.9376 -42.6375 -4482.17 71.5899 -85.9376 71.5899 -3947.94 GPRESSURE: 1556 -4393.51 -44.6928 -87.6392 -48.1132 -4438.87 75.8549 -98.8769 76.9316 -3908.65 ENERGY: 1556 3152.3892 4027.6132 5638.7919 13.5633 -109349.7577 4493.6871 0.0000 0.0000 0.0000 -92023.7130 0.0000 -92023.7130 -92023.7130 0.0000 -4290.6030 -4247.0075 369451.9076 -4290.6030 -4247.0075 PRESSURE: 1557 -4437.93 -43.0941 -88.3329 -43.0941 -4475.87 72.6884 -88.3329 72.6884 -3941.91 GPRESSURE: 1557 -4389.45 -46.5406 -87.6616 -50.954 -4434.98 75.9906 -99.2475 77.7763 -3908.56 ENERGY: 1557 3152.9386 4025.7278 5638.6551 13.5424 -109354.5259 4497.2775 0.0000 0.0000 0.0000 -92026.3844 0.0000 -92026.3844 -92026.3844 0.0000 -4285.2365 -4244.3283 369451.9076 -4285.2365 -4244.3283 PRESSURE: 1558 -4443.46 -43.9519 -93.2515 -43.9519 -4476.71 74.5831 -93.2515 74.5831 -3943.82 GPRESSURE: 1558 -4381.25 -50.0199 -87.4736 -56.3725 -4427.36 76.1914 -99.8344 79.4223 -3908.96 ENERGY: 1558 3163.5689 4025.3689 5638.5325 13.5490 -109364.4052 4505.9611 0.0000 0.0000 0.0000 -92017.4248 0.0000 -92017.4248 -92017.4248 0.0000 -4287.9956 -4239.1893 369451.9076 -4287.9956 -4239.1893 LINE MINIMIZER BRACKET: DX 0.000494749 0.000989498 DU -2.67143 8.95959 DUDX -10143.1 -465.186 19086.8 PRESSURE: 1559 -4437.74 -43.1483 -88.7899 -43.1483 -4475.19 72.9316 -88.7899 72.9316 -3941.31 GPRESSURE: 1559 -4388.67 -46.8688 -87.6268 -51.4775 -4434.25 76.0527 -99.2889 77.9788 -3908.6 ENERGY: 1559 3153.4284 4025.4873 5638.6338 13.5402 -109355.5310 4498.0547 0.0000 0.0000 0.0000 -92026.3865 0.0000 -92026.3865 -92026.3865 0.0000 -4284.7430 -4243.8415 369451.9076 -4284.7430 -4243.8415 LINE MINIMIZER BRACKET: DX 9.89498e-05 0.000890548 DU -0.00208907 8.96168 DUDX -465.186 1477.01 19086.8 PRESSURE: 1560 -4437.81 -43.1195 -88.5568 -43.1195 -4475.51 72.8297 -88.5568 72.8297 -3941.57 GPRESSURE: 1560 -4389.06 -46.7063 -87.6376 -51.2176 -4434.62 76.0409 -99.2611 77.8973 -3908.57 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1560 3153.1711 4025.6002 5638.6441 13.5412 -109355.0362 4497.6691 0.0000 0.0000 0.0000 -92026.4106 0.0000 -92026.4106 -92026.4106 0.0000 -4284.9651 -4244.0828 369451.9076 -4284.9651 -4244.0828 LINE MINIMIZER BRACKET: DX 5.01721e-05 4.87777e-05 DU -0.0261511 0.024062 DUDX -465.186 519.035 1477.01 PRESSURE: 1561 -4437.85 -43.1128 -88.4971 -43.1128 -4475.59 72.7963 -88.4971 72.7963 -3941.67 GPRESSURE: 1561 -4389.17 -46.6651 -87.6396 -51.1507 -4434.71 76.0315 -99.2531 77.869 -3908.58 ENERGY: 1561 3153.1100 4025.6309 5638.6468 13.5415 -109354.9149 4497.5709 0.0000 0.0000 0.0000 -92026.4147 0.0000 -92026.4147 -92026.4147 0.0000 -4285.0349 -4244.1509 369451.9076 -4285.0349 -4244.1509 LINE MINIMIZER BRACKET: DX 3.76555e-05 1.25166e-05 DU -0.0302665 0.00411539 DUDX -465.186 273.172 519.035 PRESSURE: 1562 -4437.87 -43.1043 -88.471 -43.1043 -4475.63 72.7828 -88.471 72.7828 -3941.7 GPRESSURE: 1562 -4389.22 -46.6438 -87.6372 -51.1204 -4434.74 76.0259 -99.2478 77.8569 -3908.58 ENERGY: 1562 3153.0873 4025.6429 5638.6478 13.5416 -109354.8728 4497.5335 0.0000 0.0000 0.0000 -92026.4197 0.0000 -92026.4197 -92026.4197 0.0000 -4285.0667 -4244.1809 369451.9076 -4285.0667 -4244.1809 LINE MINIMIZER BRACKET: DX 3.28798e-05 4.77575e-06 DU -0.0352563 0.00498984 DUDX -465.186 179.491 273.172 PRESSURE: 1563 -4437.88 -43.1037 -88.4554 -43.1037 -4475.64 72.7696 -88.4554 72.7696 -3941.72 GPRESSURE: 1563 -4389.24 -46.6344 -87.6381 -51.1045 -4434.76 76.0185 -99.2456 77.8451 -3908.58 ENERGY: 1563 3153.0718 4025.6511 5638.6486 13.5417 -109354.8341 4497.5078 0.0000 0.0000 0.0000 -92026.4131 0.0000 -92026.4131 -92026.4131 0.0000 -4285.0786 -4244.1915 369451.9076 -4285.0786 -4244.1915 LINE MINIMIZER BRACKET: DX 3.28798e-06 4.77575e-06 DU -0.00655033 0.00498984 DUDX 114.979 179.491 273.172 PRESSURE: 1564 -4437.87 -43.1043 -88.471 -43.1043 -4475.63 72.7828 -88.471 72.7828 -3941.7 GPRESSURE: 1564 -4389.22 -46.6438 -87.6372 -51.1204 -4434.74 76.0259 -99.2478 77.8569 -3908.58 ENERGY: 1564 3153.0873 4025.6429 5638.6478 13.5416 -109354.8728 4497.5335 0.0000 0.0000 0.0000 -92026.4197 0.0000 -92026.4197 -92026.4197 0.0000 -4285.0667 -4244.1809 369451.9076 -4285.0667 -4244.1809 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 21816.9 TO 21.8169 PRESSURE: 1565 -4257.52 -39.0261 -48.4148 -39.0261 -4335.45 56.259 -48.4148 56.259 -3826.8 GPRESSURE: 1565 -4370.43 -17.3293 -66.3492 -20.3167 -4413.61 57.1621 -72.0127 61.6653 -3917.55 ENERGY: 1565 3235.2236 4058.5007 5639.9741 13.8962 -109329.2760 4490.2826 0.0000 0.0000 0.0000 -91891.3988 0.0000 -91891.3988 -91891.3988 0.0000 -4139.9235 -4233.8646 369451.9076 -4139.9235 -4233.8646 LINE MINIMIZER BRACKET: DX 0 0.004096 DU 0 135.021 DUDX -21816.9 -21816.9 87864.3 PRESSURE: 1566 -4397.47 -41.6411 -80.6467 -41.6411 -4442.94 70.2609 -80.6467 70.2609 -3912.32 GPRESSURE: 1566 -4383.68 -40.5872 -83.8253 -44.6632 -4428.51 73.0137 -94.2262 75.3818 -3906.85 ENERGY: 1566 3142.1707 4024.4778 5638.7098 13.4687 -109349.7968 4495.6543 0.0000 0.0000 0.0000 -92035.3155 0.0000 -92035.3155 -92035.3155 0.0000 -4250.9107 -4239.6799 369451.9076 -4250.9107 -4239.6799 LINE MINIMIZER BRACKET: DX 0.00081563 0.00328037 DU -8.89576 143.917 DUDX -21816.9 -27.7431 87864.3 PRESSURE: 1567 -4381.87 -41.1392 -77.4576 -41.1392 -4430.49 69.1658 -77.4576 69.1658 -3901.43 GPRESSURE: 1567 -4381.72 -38.1797 -82.2119 -42.1069 -4426.31 71.7276 -92.1301 74.3092 -3906.67 ENERGY: 1567 3141.6048 4025.0821 5638.7632 13.4598 -109347.7691 4494.9594 0.0000 0.0000 0.0000 -92033.8998 0.0000 -92033.8998 -92033.8998 0.0000 -4237.9280 -4238.2305 369451.9076 -4237.9280 -4238.2305 LINE MINIMIZER BRACKET: DX 0.00081563 0.000328037 DU -8.89576 1.41566 DUDX -21816.9 -27.7431 8743.32 PRESSURE: 1568 -4395.89 -41.5971 -80.3354 -41.5971 -4441.68 70.1588 -80.3354 70.1588 -3911.21 GPRESSURE: 1568 -4383.47 -40.3544 -83.6724 -44.4145 -4428.28 72.8922 -94.0249 75.282 -3906.82 ENERGY: 1568 3142.0154 4024.5105 5638.7144 13.4673 -109349.5924 4495.5832 0.0000 0.0000 0.0000 -92035.3016 0.0000 -92035.3016 -92035.3016 0.0000 -4249.5916 -4239.5242 369451.9076 -4249.5916 -4239.5242 LINE MINIMIZER BRACKET: DX 0.00081563 3.28037e-05 DU -8.89576 0.0138739 DUDX -21816.9 -27.7431 849.163 PRESSURE: 1569 -4397.31 -41.637 -80.6162 -41.637 -4442.81 70.2493 -80.6162 70.2493 -3912.21 GPRESSURE: 1569 -4383.65 -40.5643 -83.8107 -44.6387 -4428.48 72.9999 -94.2069 75.3705 -3906.85 ENERGY: 1569 3142.1542 4024.4808 5638.7103 13.4686 -109349.7741 4495.6471 0.0000 0.0000 0.0000 -92035.3131 0.0000 -92035.3131 -92035.3131 0.0000 -4250.7763 -4239.6618 369451.9076 -4250.7763 -4239.6618 LINE MINIMIZER BRACKET: DX 0.00081563 3.28037e-06 DU -8.89576 0.00233318 DUDX -21816.9 -27.7431 59.9401 PRESSURE: 1570 -4397.45 -41.6423 -80.6434 -41.6423 -4442.93 70.2596 -80.6434 70.2596 -3912.31 GPRESSURE: 1570 -4383.67 -40.5865 -83.8234 -44.6624 -4428.51 73.0121 -94.224 75.3806 -3906.85 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1570 3142.1691 4024.4781 5638.7099 13.4687 -109349.7936 4495.6536 0.0000 0.0000 0.0000 -92035.3143 0.0000 -92035.3143 -92035.3143 0.0000 -4250.8963 -4239.6771 369451.9076 -4250.8963 -4239.6771 LINE MINIMIZER BRACKET: DX 0.00081563 3.28037e-07 DU -8.89576 0.00115318 DUDX -21816.9 -27.7431 -18.9749 PRESSURE: 1571 -4397.47 -41.6411 -80.6467 -41.6411 -4442.94 70.2609 -80.6467 70.2609 -3912.32 GPRESSURE: 1571 -4383.68 -40.5872 -83.8253 -44.6632 -4428.51 73.0137 -94.2262 75.3818 -3906.85 ENERGY: 1571 3142.1707 4024.4778 5638.7098 13.4687 -109349.7968 4495.6543 0.0000 0.0000 0.0000 -92035.3155 0.0000 -92035.3155 -92035.3155 0.0000 -4250.9107 -4239.6799 369451.9076 -4250.9107 -4239.6799 LINE MINIMIZER REDUCING GRADIENT FROM 19015.4 TO 19.0154 PRESSURE: 1572 -4380.99 -42.4368 -79.3499 -42.4368 -4420.47 69.9706 -79.3499 69.9706 -3891.67 GPRESSURE: 1572 -4383.51 -40.4552 -83.9018 -45.2881 -4422.8 72.1659 -93.9828 73.984 -3900.78 ENERGY: 1572 3137.4826 4025.8360 5638.7671 13.4514 -109352.4073 4493.4008 0.0000 0.0000 0.0000 -92043.4693 0.0000 -92043.4693 -92043.4693 0.0000 -4231.0422 -4235.6949 369451.9076 -4231.0422 -4235.6949 PRESSURE: 1573 -4365.24 -43.238 -78.049 -43.238 -4398.77 69.531 -78.049 69.531 -3872.05 GPRESSURE: 1573 -4383.49 -40.3025 -83.932 -45.9029 -4417.2 71.1723 -93.6999 72.4516 -3895.04 ENERGY: 1573 3135.4470 4028.5112 5638.8641 13.4783 -109355.0006 4491.2924 0.0000 0.0000 0.0000 -92047.4076 0.0000 -92047.4076 -92047.4076 0.0000 -4212.0203 -4231.9069 369451.9076 -4212.0203 -4231.9069 PRESSURE: 1574 -4336.06 -45.0531 -75.4661 -45.0531 -4357.9 68.2982 -75.4661 68.2982 -3835.96 GPRESSURE: 1574 -4383.99 -40.13 -83.8859 -47.3099 -4406.55 68.8612 -93.0485 69.0687 -3884.61 ENERGY: 1574 3139.3393 4037.8111 5639.1768 13.6641 -109360.2542 4487.5094 0.0000 0.0000 0.0000 -92042.7536 0.0000 -92042.7536 -92042.7536 0.0000 -4176.6412 -4225.0520 369451.9076 -4176.6412 -4225.0520 LINE MINIMIZER BRACKET: DX 0.000538675 0.00107735 DU -3.93828 4.65401 DUDX -11217.1 -3417.96 12183.9 PRESSURE: 1575 -4358.55 -43.6207 -77.4992 -43.6207 -4389.46 69.2913 -77.4992 69.2913 -3863.73 GPRESSURE: 1575 -4383.55 -40.2545 -83.9567 -46.2 -4414.78 70.6913 -93.5912 71.7329 -3892.62 ENERGY: 1575 3135.3928 4030.1121 5638.9195 13.5042 -109356.1621 4490.4072 0.0000 0.0000 0.0000 -92047.8263 0.0000 -92047.8263 -92047.8263 0.0000 -4203.9099 -4230.3193 369451.9076 -4203.9099 -4230.3193 LINE MINIMIZER BRACKET: DX 0.000237944 0.000839406 DU -0.418667 5.07268 DUDX -3417.96 27.4141 12183.9 PRESSURE: 1576 -4359.22 -43.5848 -77.5556 -43.5848 -4390.39 69.3201 -77.5556 69.3201 -3864.56 GPRESSURE: 1576 -4383.55 -40.2623 -83.9558 -46.1724 -4415.03 70.7437 -93.6038 71.8099 -3892.86 ENERGY: 1576 3135.3749 4029.9405 5638.9136 13.5012 -109356.0524 4490.4945 0.0000 0.0000 0.0000 -92047.8277 0.0000 -92047.8277 -92047.8277 0.0000 -4204.7201 -4230.4827 369451.9076 -4204.7201 -4230.4827 LINE MINIMIZER BRACKET: DX 0.000214149 2.37944e-05 DU -0.420039 0.00137221 DUDX -3417.96 -317.128 27.4141 PRESSURE: 1577 -4358.93 -43.5963 -77.532 -43.5963 -4389.99 69.3098 -77.532 69.3098 -3864.21 GPRESSURE: 1577 -4383.55 -40.2549 -83.9559 -46.1804 -4414.93 70.7236 -93.5987 71.7789 -3892.76 ENERGY: 1577 3135.3818 4030.0128 5638.9161 13.5025 -109356.0996 4490.4575 0.0000 0.0000 0.0000 -92047.8289 0.0000 -92047.8289 -92047.8289 0.0000 -4204.3779 -4230.4142 369451.9076 -4204.3779 -4230.4142 LINE MINIMIZER BRACKET: DX 1.00666e-05 1.37278e-05 DU -0.00124544 0.00261765 DUDX -317.128 -171.359 27.4141 PRESSURE: 1578 -4358.84 -43.6027 -77.5248 -43.6027 -4389.87 69.3034 -77.5248 69.3034 -3864.1 GPRESSURE: 1578 -4383.55 -40.2554 -83.9565 -46.1856 -4414.9 70.7138 -93.5975 71.766 -3892.73 ENERGY: 1578 3135.3843 4030.0362 5638.9169 13.5029 -109356.1170 4490.4456 0.0000 0.0000 0.0000 -92047.8311 0.0000 -92047.8311 -92047.8311 0.0000 -4204.2698 -4230.3945 369451.9076 -4204.2698 -4230.3945 LINE MINIMIZER BRACKET: DX 3.24877e-06 1.0479e-05 DU -0.00220739 0.00482504 DUDX -171.359 -124.321 27.4141 PRESSURE: 1579 -4358.81 -43.6046 -77.522 -43.6046 -4389.83 69.3023 -77.522 69.3023 -3864.06 GPRESSURE: 1579 -4383.55 -40.2553 -83.9564 -46.1872 -4414.88 70.7116 -93.5967 71.7627 -3892.72 ENERGY: 1579 3135.3851 4030.0443 5638.9172 13.5030 -109356.1224 4490.4415 0.0000 0.0000 0.0000 -92047.8313 0.0000 -92047.8313 -92047.8313 0.0000 -4204.2322 -4230.3872 369451.9076 -4204.2322 -4230.3872 LINE MINIMIZER BRACKET: DX 1.11391e-06 9.36511e-06 DU -0.000147753 0.00497279 DUDX -124.321 -108.191 27.4141 PRESSURE: 1580 -4358.78 -43.6063 -77.52 -43.6063 -4389.79 69.3021 -77.52 69.3021 -3864.03 GPRESSURE: 1580 -4383.55 -40.2552 -83.9566 -46.1886 -4414.87 70.7104 -93.5966 71.7605 -3892.71 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1580 3135.3858 4030.0510 5638.9174 13.5031 -109356.1263 4490.4381 0.0000 0.0000 0.0000 -92047.8308 0.0000 -92047.8308 -92047.8308 0.0000 -4204.1999 -4230.3804 369451.9076 -4204.1999 -4230.3804 LINE MINIMIZER BRACKET: DX 1.11391e-06 9.36511e-07 DU -0.000147753 0.000464241 DUDX -124.321 -108.191 -94.629 PRESSURE: 1581 -4358.81 -43.6046 -77.522 -43.6046 -4389.83 69.3023 -77.522 69.3023 -3864.06 GPRESSURE: 1581 -4383.55 -40.2553 -83.9564 -46.1872 -4414.88 70.7116 -93.5967 71.7627 -3892.72 ENERGY: 1581 3135.3851 4030.0443 5638.9172 13.5030 -109356.1224 4490.4415 0.0000 0.0000 0.0000 -92047.8313 0.0000 -92047.8313 -92047.8313 0.0000 -4204.2322 -4230.3872 369451.9076 -4204.2322 -4230.3872 LINE MINIMIZER REDUCING GRADIENT FROM 28081.8 TO 28.0818 PRESSURE: 1582 -4357.54 -41.8564 -80.7748 -41.8564 -4391.16 70.9432 -80.7748 70.9432 -3867.61 GPRESSURE: 1582 -4379.63 -38.2916 -84.8319 -45.0853 -4417.92 73.4723 -92.1958 74.9395 -3893.76 ENERGY: 1582 3135.5412 4034.0792 5638.8591 13.5771 -109368.3031 4488.8296 0.0000 0.0000 0.0000 -92057.4169 0.0000 -92057.4169 -92057.4169 0.0000 -4205.4343 -4230.4381 369451.9076 -4205.4343 -4230.4381 PRESSURE: 1583 -4357.13 -40.1069 -84.052 -40.1069 -4393.29 72.5573 -84.052 72.5573 -3872.08 GPRESSURE: 1583 -4375.64 -36.3265 -85.6691 -43.9772 -4420.8 76.2237 -90.7601 78.1169 -3894.75 ENERGY: 1583 3137.6871 4038.9381 5638.8371 13.6727 -109380.4402 4487.4625 0.0000 0.0000 0.0000 -92063.8427 0.0000 -92063.8427 -92063.8427 0.0000 -4207.5005 -4230.3948 369451.9076 -4207.5005 -4230.3948 PRESSURE: 1584 -4358.95 -36.781 -90.6636 -36.781 -4400.25 75.5891 -90.6636 75.5891 -3883.63 GPRESSURE: 1584 -4367.52 -32.582 -87.2099 -41.9102 -4426.33 81.5763 -87.7712 84.3444 -3896.4 ENERGY: 1584 3147.9541 4051.1291 5638.9014 13.9275 -109404.6305 4485.4591 0.0000 0.0000 0.0000 -92067.2593 0.0000 -92067.2593 -92067.2593 0.0000 -4214.2762 -4230.0851 369451.9076 -4214.2762 -4230.0851 PRESSURE: 1585 -4373.62 -30.548 -104.459 -30.548 -4425.09 81.0895 -104.459 81.0895 -3917.75 GPRESSURE: 1585 -4351.2 -25.5276 -90.1332 -38.1201 -4436.73 91.9164 -81.6858 96.5359 -3899.06 ENERGY: 1585 3192.4384 4085.4122 5639.4602 14.6900 -109453.0610 4484.3549 0.0000 0.0000 0.0000 -92036.7053 0.0000 -92036.7053 -92036.7053 0.0000 -4238.8215 -4228.9977 369451.9076 -4238.8215 -4228.9977 LINE MINIMIZER BRACKET: DX 0.000790548 0.0015811 DU -3.4166 30.5541 DUDX -12294.7 3499.29 35128.1 PRESSURE: 1586 -4358.22 -37.5281 -89.1548 -37.5281 -4398.37 74.9329 -89.1548 74.9329 -3880.75 GPRESSURE: 1586 -4369.33 -33.4224 -86.8553 -42.3782 -4425.1 80.3978 -88.4289 82.9659 -3896.08 ENERGY: 1586 3144.9650 4048.1155 5638.8745 13.8631 -109399.2212 4485.8229 0.0000 0.0000 0.0000 -92067.5802 0.0000 -92067.5802 -92067.5802 0.0000 -4212.4464 -4230.1713 369451.9076 -4212.4464 -4230.1713 LINE MINIMIZER BRACKET: DX 0.000613696 0.000176852 DU -3.73746 0.320858 DUDX -12294.7 -34.726 3499.29 PRESSURE: 1587 -4358.28 -37.4451 -89.3046 -37.4451 -4398.54 75.0049 -89.3046 75.0049 -3881.06 GPRESSURE: 1587 -4369.15 -33.3297 -86.89 -42.3234 -4425.22 80.5217 -88.3621 83.1098 -3896.14 ENERGY: 1587 3145.2460 4048.4094 5638.8769 13.8694 -109399.7685 4485.7844 0.0000 0.0000 0.0000 -92067.5826 0.0000 -92067.5826 -92067.5826 0.0000 -4212.6278 -4230.1694 369451.9076 -4212.6278 -4230.1694 LINE MINIMIZER BRACKET: DX 1.76852e-05 0.000159167 DU -0.00238462 0.323242 DUDX -34.726 318.653 3499.29 PRESSURE: 1588 -4358.26 -37.4721 -89.2522 -37.4721 -4398.48 74.983 -89.2522 74.983 -3880.96 GPRESSURE: 1588 -4369.22 -33.36 -86.8781 -42.3406 -4425.17 80.4817 -88.386 83.0624 -3896.13 ENERGY: 1588 3145.1468 4048.3059 5638.8760 13.8672 -109399.5772 4485.7979 0.0000 0.0000 0.0000 -92067.5834 0.0000 -92067.5834 -92067.5834 0.0000 -4212.5649 -4230.1709 369451.9076 -4212.5649 -4230.1709 LINE MINIMIZER BRACKET: DX 1.14718e-05 6.21342e-06 DU -0.00324264 0.000858019 DUDX -34.726 194.494 318.653 PRESSURE: 1589 -4358.25 -37.4799 -89.2306 -37.4799 -4398.46 74.9748 -89.2306 74.9748 -3880.91 GPRESSURE: 1589 -4369.24 -33.3694 -86.8719 -42.3444 -4425.16 80.4666 -88.3931 83.0446 -3896.11 ENERGY: 1589 3145.1096 4048.2671 5638.8757 13.8664 -109399.5045 4485.8030 0.0000 0.0000 0.0000 -92067.5828 0.0000 -92067.5828 -92067.5828 0.0000 -4212.5405 -4230.1708 369451.9076 -4212.5405 -4230.1708 LINE MINIMIZER BRACKET: DX 2.33802e-06 6.21342e-06 DU -0.000561611 0.000858019 DUDX 147.756 194.494 318.653 PRESSURE: 1590 -4358.26 -37.4721 -89.2522 -37.4721 -4398.48 74.983 -89.2522 74.983 -3880.96 GPRESSURE: 1590 -4369.22 -33.36 -86.8781 -42.3406 -4425.17 80.4817 -88.386 83.0624 -3896.13 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1590 3145.1468 4048.3059 5638.8760 13.8672 -109399.5772 4485.7979 0.0000 0.0000 0.0000 -92067.5834 0.0000 -92067.5834 -92067.5834 0.0000 -4212.5649 -4230.1709 369451.9076 -4212.5649 -4230.1709 LINE MINIMIZER REDUCING GRADIENT FROM 32763.9 TO 32.7639 PRESSURE: 1591 -4362.04 -43.6453 -97.5418 -43.6453 -4397.93 73.4559 -97.5418 73.4559 -3895.96 GPRESSURE: 1591 -4370.22 -40.6322 -92.4343 -49.938 -4426.36 72.7009 -90.0411 78.9638 -3905.82 ENERGY: 1591 3145.2451 4052.7796 5638.7166 13.8142 -109418.7823 4483.9599 0.0000 0.0000 0.0000 -92084.2670 0.0000 -92084.2670 -92084.2670 0.0000 -4218.6433 -4234.1290 369451.9076 -4218.6433 -4234.1290 PRESSURE: 1592 -4370.56 -49.9718 -105.795 -49.9718 -4402.01 71.4365 -105.795 71.4365 -3915.84 GPRESSURE: 1592 -4371.06 -48.0532 -97.8179 -57.6986 -4427.12 64.5803 -91.5062 74.537 -3915.44 ENERGY: 1592 3155.0893 4060.7076 5638.6398 13.7938 -109438.0162 4483.4225 0.0000 0.0000 0.0000 -92086.3633 0.0000 -92086.3633 -92086.3633 0.0000 -4229.4686 -4237.8743 369451.9076 -4229.4686 -4237.8743 PRESSURE: 1593 -4402.06 -62.9755 -122.167 -62.9755 -4424.02 66.3321 -122.167 66.3321 -3969.95 GPRESSURE: 1593 -4372.46 -63.2248 -108.097 -73.556 -4427.42 47.7283 -93.879 65.0824 -3934.26 ENERGY: 1593 3204.0346 4086.9211 5638.7336 13.8515 -109476.5331 4486.2248 0.0000 0.0000 0.0000 -92046.7675 0.0000 -92046.7675 -92046.7675 0.0000 -4265.3401 -4244.7108 369451.9076 -4265.3401 -4244.7108 LINE MINIMIZER BRACKET: DX 0.000733496 0.00146699 DU -2.09625 39.5957 DUDX -12827.2 7097.27 46953.5 PRESSURE: 1594 -4366.99 -47.696 -102.883 -47.696 -4400.04 72.1935 -102.883 72.1935 -3908.24 GPRESSURE: 1594 -4370.8 -45.3876 -95.9442 -54.9112 -4426.91 67.4976 -91.0311 76.1332 -3912.06 ENERGY: 1594 3150.4624 4057.4854 5638.6577 13.7973 -109431.1807 4483.4653 0.0000 0.0000 0.0000 -92087.3126 0.0000 -92087.3126 -92087.3126 0.0000 -4225.0900 -4236.5884 369451.9076 -4225.0900 -4236.5884 LINE MINIMIZER BRACKET: DX 0.000472033 0.000261463 DU -3.04559 0.94934 DUDX -12827.2 -4.16898 7097.27 LINE MINIMIZER REDUCING GRADIENT FROM 37770.3 TO 37.7703 PRESSURE: 1595 -4358.57 -52.1 -93.5401 -52.1 -4404.78 74.3108 -93.5401 74.3108 -3887.64 GPRESSURE: 1595 -4378.16 -47.4503 -92.5289 -57.0076 -4439.7 69.8239 -86.9624 80.432 -3907.45 ENERGY: 1595 3141.2795 4054.0632 5638.2303 13.5781 -109433.6790 4482.6287 0.0000 0.0000 0.0000 -92103.8992 0.0000 -92103.8992 -92103.8992 0.0000 -4216.9972 -4241.7732 369451.9076 -4216.9972 -4241.7732 PRESSURE: 1596 -4355.52 -56.5337 -83.9839 -56.5337 -4414.8 76.1871 -83.9839 76.1871 -3872.67 GPRESSURE: 1596 -4385.61 -49.5441 -88.7529 -59.1416 -4452.15 72.0034 -82.526 84.5639 -3902.81 ENERGY: 1596 3143.8764 4054.0548 5637.9035 13.4858 -109436.2323 4483.2475 0.0000 0.0000 0.0000 -92103.6642 0.0000 -92103.6642 -92103.6642 0.0000 -4214.3308 -4246.8578 369451.9076 -4214.3308 -4246.8578 LINE MINIMIZER BRACKET: DX 0.000664082 0.000664082 DU -16.5866 0.234941 DUDX -37770.3 -12353.1 13050.5 PRESSURE: 1597 -4356.38 -54.2089 -88.9071 -54.2089 -4408.95 75.2849 -88.9071 75.2849 -3879.63 GPRESSURE: 1597 -4381.74 -48.4234 -90.725 -57.9947 -4445.76 70.9335 -84.8362 82.4928 -3905.17 ENERGY: 1597 3141.0706 4053.6326 5638.0588 13.5174 -109434.8780 4482.7482 0.0000 0.0000 0.0000 -92105.8503 0.0000 -92105.8503 -92105.8503 0.0000 -4214.9863 -4244.2210 369451.9076 -4214.9863 -4244.2210 LINE MINIMIZER BRACKET: DX 0.000322796 0.000341286 DU -1.95111 2.18605 DUDX -12353.1 -4.16883 13050.5 LINE MINIMIZER REDUCING GRADIENT FROM 31153.1 TO 31.1531 PRESSURE: 1598 -4354.92 -52.6119 -87.1116 -52.6119 -4412.27 72.842 -87.1116 72.842 -3886.37 GPRESSURE: 1598 -4382.26 -46.9275 -91.3811 -56.5242 -4447.86 69.9193 -84.8573 81.0677 -3913.34 ENERGY: 1598 3137.0319 4048.3295 5637.6947 13.4512 -109434.2062 4482.7761 0.0000 0.0000 0.0000 -92114.9227 0.0000 -92114.9227 -92114.9227 0.0000 -4217.8553 -4247.8187 369451.9076 -4217.8553 -4247.8187 PRESSURE: 1599 -4354.56 -51.0891 -85.2383 -51.0891 -4416.65 70.3979 -85.2383 70.3979 -3894.3 GPRESSURE: 1599 -4382.85 -45.5227 -91.9318 -55.1348 -4449.95 68.9284 -84.7682 79.6713 -3921.62 ENERGY: 1599 3135.5510 4043.7975 5637.3586 13.4190 -109433.5478 4483.0627 0.0000 0.0000 0.0000 -92120.3590 0.0000 -92120.3590 -92120.3590 0.0000 -4221.8383 -4251.4723 369451.9076 -4221.8383 -4251.4723 PRESSURE: 1600 -4357 -48.1073 -81.6383 -48.1073 -4428.72 65.4532 -81.6383 65.4532 -3913.46 GPRESSURE: 1600 -4384.09 -42.8132 -93.0915 -52.4435 -4454.24 66.9392 -84.6416 76.8818 -3938.23 TIMING: 1600 CPU: 18.5245, 0.0110016/step Wall: 18.5245, 0.0110016/step, 0.00733438 hours remaining, 3750.484375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1600 3140.2698 4037.0430 5636.7714 13.4567 -109432.1838 4484.4081 0.0000 0.0000 0.0000 -92120.2347 0.0000 -92120.2347 -92120.2347 0.0000 -4233.0586 -4258.8554 369451.9076 -4233.0586 -4258.8554 LINE MINIMIZER BRACKET: DX 0.000349055 0.000698109 DU -5.43625 0.124273 DUDX -20692.7 -10233.2 10688.8 PRESSURE: 1601 -4355.16 -49.594 -83.4788 -49.594 -4422.03 67.9794 -83.4788 67.9794 -3903.14 GPRESSURE: 1601 -4383.38 -44.1581 -92.5263 -53.7794 -4452.04 67.9497 -84.7317 78.2966 -3929.74 ENERGY: 1601 3136.5897 4040.0935 5637.0558 13.4205 -109432.8520 4483.5955 0.0000 0.0000 0.0000 -92122.0969 0.0000 -92122.0969 -92122.0969 0.0000 -4226.7752 -4255.0521 369451.9076 -4226.7752 -4255.0521 LINE MINIMIZER BRACKET: DX 0.000343086 0.000355023 DU -1.73791 1.86219 DUDX -10233.2 48.2591 10688.8 PRESSURE: 1602 -4355.06 -49.7498 -83.642 -49.7498 -4421.44 68.2129 -83.642 68.2129 -3902.18 GPRESSURE: 1602 -4383.32 -44.3001 -92.456 -53.9209 -4451.83 68.0396 -84.7247 78.4233 -3928.9 ENERGY: 1602 3136.3745 4040.4305 5637.0849 13.4188 -109432.9158 4483.5311 0.0000 0.0000 0.0000 -92122.0760 0.0000 -92122.0760 -92122.0760 0.0000 -4226.2276 -4254.6854 369451.9076 -4226.2276 -4254.6854 LINE MINIMIZER BRACKET: DX 3.43086e-05 0.000355023 DU -0.020869 1.86219 DUDX -979.938 48.2591 10688.8 PRESSURE: 1603 -4355.15 -49.6079 -83.4927 -49.6079 -4421.97 68.0032 -83.4927 68.0032 -3903.04 GPRESSURE: 1603 -4383.37 -44.1704 -92.5168 -53.7919 -4452.02 67.959 -84.7285 78.3099 -3929.66 ENERGY: 1603 3136.5671 4040.1269 5637.0587 13.4203 -109432.8579 4483.5890 0.0000 0.0000 0.0000 -92122.0960 0.0000 -92122.0960 -92122.0960 0.0000 -4226.7195 -4255.0151 369451.9076 -4226.7195 -4255.0151 LINE MINIMIZER BRACKET: DX 3.43086e-06 0.000355023 DU -0.000912848 1.86219 DUDX -54.5632 48.2591 10688.8 PRESSURE: 1604 -4355.16 -49.5963 -83.4808 -49.5963 -4422.02 67.9821 -83.4808 67.9821 -3903.13 GPRESSURE: 1604 -4383.37 -44.1601 -92.5259 -53.7816 -4452.04 67.9509 -84.732 78.2983 -3929.73 ENERGY: 1604 3136.5875 4040.0969 5637.0561 13.4205 -109432.8521 4483.5949 0.0000 0.0000 0.0000 -92122.0963 0.0000 -92122.0963 -92122.0963 0.0000 -4226.7691 -4255.0479 369451.9076 -4226.7691 -4255.0479 LINE MINIMIZER BRACKET: DX 3.43086e-07 0.000355023 DU -0.000559018 1.86219 DUDX 37.9749 48.2591 10688.8 PRESSURE: 1605 -4355.16 -49.594 -83.4788 -49.594 -4422.03 67.9794 -83.4788 67.9794 -3903.14 GPRESSURE: 1605 -4383.38 -44.1581 -92.5263 -53.7794 -4452.04 67.9497 -84.7316 78.2966 -3929.74 ENERGY: 1605 3136.5897 4040.0935 5637.0558 13.4205 -109432.8520 4483.5955 0.0000 0.0000 0.0000 -92122.0969 0.0000 -92122.0969 -92122.0969 0.0000 -4226.7752 -4255.0521 369451.9076 -4226.7752 -4255.0521 LINE MINIMIZER REDUCING GRADIENT FROM 27582.3 TO 27.5823 PRESSURE: 1606 -4370.76 -50.8805 -85.9095 -50.8805 -4437.88 69.5376 -85.9095 69.5376 -3918.97 GPRESSURE: 1606 -4384.73 -46.0463 -92.6527 -55.5508 -4454.12 67.4951 -84.6644 77.3241 -3931.97 ENERGY: 1606 3138.4927 4035.0130 5636.8306 13.3877 -109437.5764 4483.8817 0.0000 0.0000 0.0000 -92129.9706 0.0000 -92129.9706 -92129.9706 0.0000 -4242.5373 -4256.9415 369451.9076 -4242.5373 -4256.9415 PRESSURE: 1607 -4387.36 -52.1331 -88.2836 -52.1331 -4454.63 70.9942 -88.2836 70.9942 -3935.73 GPRESSURE: 1607 -4386.25 -47.9118 -92.6738 -57.2962 -4456.21 66.9702 -84.5088 76.2799 -3934.27 ENERGY: 1607 3142.5242 4030.7759 5636.6314 13.3700 -109442.3078 4484.3472 0.0000 0.0000 0.0000 -92134.6591 0.0000 -92134.6591 -92134.6591 0.0000 -4259.2397 -4258.9115 369451.9076 -4259.2397 -4258.9115 PRESSURE: 1608 -4423.24 -54.5176 -93.0276 -54.5176 -4490.89 73.5551 -93.0276 73.5551 -3971.88 GPRESSURE: 1608 -4389.45 -51.5603 -92.5761 -60.7044 -4460.44 65.6363 -84.0873 73.9256 -3938.99 ENERGY: 1608 3156.9803 4024.8287 5636.3110 13.3794 -109451.6646 4485.8146 0.0000 0.0000 0.0000 -92134.3505 0.0000 -92134.3505 -92134.3505 0.0000 -4295.3337 -4262.9619 369451.9076 -4295.3337 -4262.9619 LINE MINIMIZER BRACKET: DX 0.000342468 0.000684936 DU -4.6885 0.308555 DUDX -18261.2 -8938.58 9713.6 PRESSURE: 1609 -4404.01 -53.3235 -90.5225 -53.3235 -4471.43 72.2854 -90.5225 72.2854 -3952.5 GPRESSURE: 1609 -4387.76 -49.6993 -92.6303 -58.9694 -4458.22 66.3966 -84.3058 75.2186 -3936.51 ENERGY: 1609 3148.3417 4027.5250 5636.4660 13.3671 -109446.7867 4484.9566 0.0000 0.0000 0.0000 -92136.1303 0.0000 -92136.1303 -92136.1303 0.0000 -4275.9811 -4260.8291 369451.9076 -4275.9811 -4260.8291 LINE MINIMIZER BRACKET: DX 0.000326037 0.0003589 DU -1.47126 1.77982 DUDX -8938.58 -61.2445 9713.6 PRESSURE: 1610 -4405.87 -53.4421 -90.7814 -53.4421 -4473.35 72.4311 -90.7814 72.4311 -3954.39 GPRESSURE: 1610 -4387.91 -49.8841 -92.6353 -59.1417 -4458.46 66.3378 -84.2943 75.1063 -3936.75 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1610 3149.1002 4027.2138 5636.4492 13.3676 -109447.2750 4485.0336 0.0000 0.0000 0.0000 -92136.1107 0.0000 -92136.1107 -92136.1107 0.0000 -4277.8707 -4261.0390 369451.9076 -4277.8707 -4261.0390 LINE MINIMIZER BRACKET: DX 0.000326037 3.589e-05 DU -1.47126 0.0196682 DUDX -8938.58 -61.2445 916.075 PRESSURE: 1611 -4404.19 -53.3346 -90.5453 -53.3346 -4471.61 72.2998 -90.5453 72.2998 -3952.69 GPRESSURE: 1611 -4387.77 -49.7169 -92.6275 -58.9857 -4458.23 66.3906 -84.3017 75.2072 -3936.53 ENERGY: 1611 3148.4165 4027.4934 5636.4643 13.3672 -109446.8299 4484.9642 0.0000 0.0000 0.0000 -92136.1243 0.0000 -92136.1243 -92136.1243 0.0000 -4276.1637 -4260.8441 369451.9076 -4276.1637 -4260.8441 LINE MINIMIZER BRACKET: DX 0.000326037 3.589e-06 DU -1.47126 0.00604473 DUDX -8938.58 -61.2445 36.4834 PRESSURE: 1612 -4404.02 -53.3254 -90.5235 -53.3254 -4471.45 72.2857 -90.5235 72.2857 -3952.52 GPRESSURE: 1612 -4387.76 -49.7019 -92.6288 -58.9719 -4458.22 66.3949 -84.304 75.2162 -3936.51 ENERGY: 1612 3148.3492 4027.5218 5636.4658 13.3671 -109446.7903 4484.9573 0.0000 0.0000 0.0000 -92136.1290 0.0000 -92136.1290 -92136.1290 0.0000 -4275.9986 -4260.8298 369451.9076 -4275.9986 -4260.8298 LINE MINIMIZER BRACKET: DX 0.000326037 3.589e-07 DU -1.47126 0.00135144 DUDX -8938.58 -61.2445 -51.4752 PRESSURE: 1613 -4404.01 -53.3235 -90.5225 -53.3235 -4471.43 72.2854 -90.5225 72.2854 -3952.5 GPRESSURE: 1613 -4387.76 -49.6993 -92.6303 -58.9694 -4458.22 66.3966 -84.3058 75.2186 -3936.51 ENERGY: 1613 3148.3417 4027.5250 5636.4660 13.3671 -109446.7867 4484.9566 0.0000 0.0000 0.0000 -92136.1303 0.0000 -92136.1303 -92136.1303 0.0000 -4275.9811 -4260.8291 369451.9076 -4275.9811 -4260.8291 LINE MINIMIZER REDUCING GRADIENT FROM 21491.9 TO 21.4919 PRESSURE: 1614 -4415.18 -51.7972 -90.3725 -51.7972 -4480.74 72.0165 -90.3725 72.0165 -3961.7 GPRESSURE: 1614 -4387.97 -48.1801 -91.7761 -56.6162 -4456.86 66.8379 -84.9464 75.041 -3935.82 ENERGY: 1614 3150.9475 4024.2807 5636.3329 13.3094 -109452.3911 4484.7944 0.0000 0.0000 0.0000 -92142.7262 0.0000 -92142.7262 -92142.7262 0.0000 -4285.8748 -4260.2131 369451.9076 -4285.8748 -4260.2131 PRESSURE: 1615 -4427.03 -50.3329 -90.2419 -50.3329 -4490.64 71.7476 -90.2419 71.7476 -3971.64 GPRESSURE: 1615 -4388.23 -46.7185 -90.9189 -54.3243 -4455.44 67.2978 -85.5753 74.8894 -3935.19 ENERGY: 1615 3155.0501 4021.5995 5636.2190 13.2593 -109457.9866 4484.7600 0.0000 0.0000 0.0000 -92147.0986 0.0000 -92147.0986 -92147.0986 0.0000 -4296.4388 -4259.6239 369451.9076 -4296.4388 -4259.6239 PRESSURE: 1616 -4452.77 -47.462 -90.0819 -47.462 -4512.47 71.0795 -90.0819 71.0795 -3993.47 GPRESSURE: 1616 -4388.94 -43.826 -89.2297 -49.7856 -4452.73 68.1545 -86.8526 74.5158 -3933.87 ENERGY: 1616 3167.7434 4017.9280 5636.0493 13.1819 -109469.1428 4485.0730 0.0000 0.0000 0.0000 -92149.1672 0.0000 -92149.1672 -92149.1672 0.0000 -4319.5694 -4258.5114 369451.9076 -4319.5694 -4258.5114 PRESSURE: 1617 -4512.26 -41.8367 -89.8592 -41.8367 -4563.94 69.3974 -89.8592 69.3974 -4046.05 GPRESSURE: 1617 -4390.94 -38.0852 -85.6588 -40.7705 -4447.39 69.7233 -89.1632 73.675 -3932.11 ENERGY: 1617 3211.0696 4017.3550 5635.9447 13.1179 -109491.5411 4487.2217 0.0000 0.0000 0.0000 -92126.8322 0.0000 -92126.8322 -92126.8322 0.0000 -4374.0812 -4256.8116 369451.9076 -4374.0812 -4256.8116 LINE MINIMIZER BRACKET: DX 0.000718752 0.0014375 DU -2.06861 22.335 DUDX -9136.47 3213.75 27908.3 PRESSURE: 1618 -4445.65 -48.2166 -90.1185 -48.2166 -4506.46 71.2666 -90.1185 71.2666 -3987.38 GPRESSURE: 1618 -4388.67 -44.5896 -89.6772 -50.9821 -4453.43 67.9321 -86.5202 74.6173 -3934.15 ENERGY: 1618 3163.8143 4018.6775 5636.0865 13.1994 -109466.1620 4484.9410 0.0000 0.0000 0.0000 -92149.4433 0.0000 -92149.4433 -92149.4433 0.0000 -4313.1643 -4258.7501 369451.9076 -4313.1643 -4258.7501 LINE MINIMIZER BRACKET: DX 0.000529162 0.00018959 DU -2.34467 0.276056 DUDX -9136.47 -43.451 3213.75 PRESSURE: 1619 -4446.35 -48.1357 -90.1155 -48.1357 -4507.02 71.2554 -90.1155 71.2554 -3987.97 GPRESSURE: 1619 -4388.69 -44.5078 -89.6325 -50.8565 -4453.34 67.9613 -86.5545 74.6138 -3934.11 ENERGY: 1619 3164.1885 4018.5955 5636.0826 13.1975 -109466.4470 4484.9526 0.0000 0.0000 0.0000 -92149.4303 0.0000 -92149.4303 -92149.4303 0.0000 -4313.7826 -4258.7121 369451.9076 -4313.7826 -4258.7121 LINE MINIMIZER BRACKET: DX 0.000529162 1.8959e-05 DU -2.34467 0.0129716 DUDX -9136.47 -43.451 282.299 PRESSURE: 1620 -4445.73 -48.2067 -90.1167 -48.2067 -4506.51 71.2641 -90.1167 71.2641 -3987.44 GPRESSURE: 1620 -4388.67 -44.5796 -89.6712 -50.9677 -4453.43 67.9341 -86.522 74.6157 -3934.15 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1620 3163.8516 4018.6692 5636.0861 13.1992 -109466.1927 4484.9422 0.0000 0.0000 0.0000 -92149.4445 0.0000 -92149.4445 -92149.4445 0.0000 -4313.2283 -4258.7486 369451.9076 -4313.2283 -4258.7486 LINE MINIMIZER BRACKET: DX 1.8959e-06 1.70631e-05 DU -0.00118664 0.0141583 DUDX -43.451 -10.8738 282.299 LINE MINIMIZER REDUCING GRADIENT FROM 23424.5 TO 23.4245 PRESSURE: 1621 -4437.58 -49.8086 -85.4975 -49.8086 -4500.79 67.2842 -85.4975 67.2842 -3977.81 GPRESSURE: 1621 -4393.3 -47.8152 -87.9377 -52.4994 -4459.09 64.9891 -88.4776 69.1615 -3936.51 ENERGY: 1621 3160.6268 4014.2981 5635.8129 13.1877 -109468.8786 4484.6411 0.0000 0.0000 0.0000 -92160.3119 0.0000 -92160.3119 -92160.3119 0.0000 -4305.3904 -4262.9701 369451.9076 -4305.3904 -4262.9701 PRESSURE: 1622 -4432 -51.5087 -80.9398 -51.5087 -4497.61 63.2051 -80.9398 63.2051 -3970.9 GPRESSURE: 1622 -4398.04 -51.1555 -86.169 -54.118 -4464.72 61.888 -90.3843 63.5612 -3938.91 ENERGY: 1622 3162.4895 4012.2569 5635.6187 13.2454 -109471.4624 4484.8547 0.0000 0.0000 0.0000 -92162.9972 0.0000 -92162.9972 -92162.9972 0.0000 -4300.1687 -4267.2255 369451.9076 -4300.1687 -4267.2255 PRESSURE: 1623 -4428.67 -55.2039 -71.9973 -55.2039 -4499.43 54.8643 -71.9973 54.8643 -3965.75 GPRESSURE: 1623 -4407.94 -58.1113 -82.5169 -57.6118 -4476.43 55.342 -94.0663 52.041 -3944.24 ENERGY: 1623 3181.5270 4015.1097 5635.4672 13.5685 -109476.6789 4486.8219 0.0000 0.0000 0.0000 -92144.1847 0.0000 -92144.1847 -92144.1847 0.0000 -4297.9502 -4276.2022 369451.9076 -4297.9502 -4276.2022 LINE MINIMIZER BRACKET: DX 0.000636439 0.00127288 DU -2.68527 18.8125 DUDX -10668 2082.14 27576.1 PRESSURE: 1624 -4432.72 -51.2136 -81.6482 -51.2136 -4497.92 63.8494 -81.6482 63.8494 -3971.84 GPRESSURE: 1624 -4397.23 -50.5917 -86.4231 -53.837 -4463.76 62.374 -90.0312 64.4607 -3938.5 ENERGY: 1624 3161.8305 4012.4340 5635.6453 13.2311 -109471.0191 4484.7840 0.0000 0.0000 0.0000 -92163.0942 0.0000 -92163.0942 -92163.0942 0.0000 -4300.8264 -4266.4961 369451.9076 -4300.8264 -4266.4961 LINE MINIMIZER BRACKET: DX 0.00053129 0.000105148 DU -2.78231 0.097036 DUDX -10668 -24.1254 2082.14 PRESSURE: 1625 -4432.64 -51.245 -81.5928 -51.245 -4497.89 63.7878 -81.5928 63.7878 -3971.74 GPRESSURE: 1625 -4397.31 -50.65 -86.4129 -53.8672 -4463.86 62.3285 -90.0826 64.3736 -3938.53 ENERGY: 1625 3161.8901 4012.4135 5635.6426 13.2324 -109471.0637 4484.7904 0.0000 0.0000 0.0000 -92163.0947 0.0000 -92163.0947 -92163.0947 0.0000 -4300.7576 -4266.5694 369451.9076 -4300.7576 -4266.5694 LINE MINIMIZER BRACKET: DX 1.05148e-05 9.46334e-05 DU -0.000456622 0.0974926 DUDX -24.1254 186.513 2082.14 PRESSURE: 1626 -4432.66 -51.2333 -81.6201 -51.2333 -4497.9 63.8182 -81.6201 63.8182 -3971.77 GPRESSURE: 1626 -4397.27 -50.6275 -86.4218 -53.856 -4463.82 62.352 -90.0665 64.4145 -3938.51 ENERGY: 1626 3161.8657 4012.4217 5635.6437 13.2319 -109471.0387 4484.7878 0.0000 0.0000 0.0000 -92163.0878 0.0000 -92163.0878 -92163.0878 0.0000 -4300.7781 -4266.5323 369451.9076 -4300.7781 -4266.5323 LINE MINIMIZER BRACKET: DX 4.2645e-06 9.46334e-05 DU -0.00684658 0.0974926 DUDX 101.103 186.513 2082.14 PRESSURE: 1627 -4432.64 -51.245 -81.5928 -51.245 -4497.89 63.7878 -81.5928 63.7878 -3971.74 GPRESSURE: 1627 -4397.31 -50.65 -86.4129 -53.8673 -4463.86 62.3285 -90.0826 64.3736 -3938.53 ENERGY: 1627 3161.8901 4012.4135 5635.6426 13.2324 -109471.0637 4484.7904 0.0000 0.0000 0.0000 -92163.0946 0.0000 -92163.0946 -92163.0946 0.0000 -4300.7576 -4266.5693 369451.9076 -4300.7576 -4266.5693 LINE MINIMIZER REDUCING GRADIENT FROM 23996.3 TO 23.9963 PRESSURE: 1628 -4405.26 -54.8308 -84.4409 -54.8308 -4475.02 65.4124 -84.4409 65.4124 -3950.13 GPRESSURE: 1628 -4391.04 -52.7318 -87.453 -54.6597 -4459.3 66.7856 -92.2691 67.1325 -3934.76 ENERGY: 1628 3153.7956 4011.7959 5635.4407 13.2905 -109472.0916 4484.7793 0.0000 0.0000 0.0000 -92172.9896 0.0000 -92172.9896 -92172.9896 0.0000 -4276.8055 -4261.7025 369451.9076 -4276.8055 -4261.7025 PRESSURE: 1629 -4380.59 -58.7448 -87.3773 -58.7448 -4454.98 66.8257 -87.3773 66.8257 -3931.61 GPRESSURE: 1629 -4384.82 -55.0092 -88.5255 -55.6371 -4454.66 71.059 -94.4931 69.7168 -3931.24 ENERGY: 1629 3151.8538 4013.6950 5635.2924 13.4100 -109473.0218 4485.3164 0.0000 0.0000 0.0000 -92173.4540 0.0000 -92173.4540 -92173.4540 0.0000 -4255.7262 -4256.9060 369451.9076 -4255.7262 -4256.9060 PRESSURE: 1630 -4339.72 -67.3897 -93.5207 -67.3897 -4423.69 68.7381 -93.5207 68.7381 -3903.49 GPRESSURE: 1630 -4372.84 -59.9544 -90.7596 -57.9483 -4445.42 78.7657 -99.0455 74.0409 -3924.61 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1630 3166.3917 4025.1385 5635.1558 13.8357 -109474.7010 4488.0320 0.0000 0.0000 0.0000 -92146.1472 0.0000 -92146.1472 -92146.1472 0.0000 -4222.3009 -4247.6242 369451.9076 -4222.3009 -4247.6242 LINE MINIMIZER BRACKET: DX 0.00060413 0.00120826 DU -0.46445 27.3068 DUDX -8503.42 7009.26 38111.1 PRESSURE: 1631 -4391.34 -56.9744 -86.037 -56.9744 -4463.61 66.2082 -86.037 66.2082 -3939.54 GPRESSURE: 1631 -4387.58 -53.9947 -88.0324 -55.207 -4456.72 69.1467 -93.4792 68.5693 -3932.77 ENERGY: 1631 3151.9678 4012.5263 5635.3526 13.3485 -109472.5797 4485.0066 0.0000 0.0000 0.0000 -92174.3778 0.0000 -92174.3778 -92174.3778 0.0000 -4264.8320 -4259.0217 369451.9076 -4264.8320 -4259.0217 LINE MINIMIZER BRACKET: DX 0.000331921 0.000272209 DU -1.38825 0.923798 DUDX -8503.42 16.9256 7009.26 LINE MINIMIZER REDUCING GRADIENT FROM 19477 TO 19.477 PRESSURE: 1632 -4393.08 -51.7808 -85.1429 -51.7808 -4461.99 68.2278 -85.1429 68.2278 -3943.52 GPRESSURE: 1632 -4390.76 -51.9157 -83.5214 -51.2072 -4461.33 69.8031 -88.6485 69.6432 -3935.32 ENERGY: 1632 3149.3020 4017.2995 5635.0980 13.4042 -109484.3443 4485.9411 0.0000 0.0000 0.0000 -92183.2995 0.0000 -92183.2995 -92183.2995 0.0000 -4266.1958 -4262.4727 369451.9076 -4266.1958 -4262.4727 PRESSURE: 1633 -4397.15 -46.519 -84.2376 -46.519 -4462.76 70.1384 -84.2376 70.1384 -3949.82 GPRESSURE: 1633 -4393.96 -49.7303 -78.9584 -47.1044 -4465.99 70.3377 -83.757 70.5932 -3937.86 ENERGY: 1633 3151.4152 4023.8831 5634.9097 13.4957 -109496.0681 4487.3041 0.0000 0.0000 0.0000 -92185.0604 0.0000 -92185.0604 -92185.0604 0.0000 -4269.9103 -4265.9379 369451.9076 -4269.9103 -4265.9379 PRESSURE: 1634 -4412.66 -36.2402 -82.134 -36.2402 -4471.63 73.641 -82.134 73.641 -3970.06 GPRESSURE: 1634 -4400.81 -45.4511 -69.4002 -39.0323 -4475.6 71.0479 -73.5525 72.1268 -3943.55 ENERGY: 1634 3170.0049 4042.4686 5634.7351 13.7861 -109519.7631 4491.3124 0.0000 0.0000 0.0000 -92167.4560 0.0000 -92167.4560 -92167.4560 0.0000 -4284.7833 -4273.3176 369451.9076 -4284.7833 -4273.3176 LINE MINIMIZER BRACKET: DX 0.000641072 0.00128214 DU -1.76084 17.6043 DUDX -8389.58 2701.55 24903.2 PRESSURE: 1635 -4395.92 -47.838 -84.4365 -47.838 -4462.38 69.651 -84.4365 69.651 -3948.04 GPRESSURE: 1635 -4393.16 -50.2898 -80.0665 -48.1371 -4464.87 70.1911 -84.9497 70.3472 -3937.23 ENERGY: 1635 3150.4454 4022.0823 5634.9501 13.4697 -109493.1751 4486.9263 0.0000 0.0000 0.0000 -92185.3014 0.0000 -92185.3014 -92185.3014 0.0000 -4268.7805 -4265.0869 369451.9076 -4268.7805 -4265.0869 LINE MINIMIZER BRACKET: DX 0.000482133 0.00015894 DU -2.00186 0.241013 DUDX -8389.58 -48.6875 2701.55 PRESSURE: 1636 -4396.02 -47.716 -84.43 -47.716 -4462.39 69.7024 -84.43 69.7024 -3948.2 GPRESSURE: 1636 -4393.22 -50.2442 -79.9693 -48.044 -4464.96 70.2083 -84.8446 70.3746 -3937.28 ENERGY: 1636 3150.5291 4022.2573 5634.9459 13.4722 -109493.4488 4486.9629 0.0000 0.0000 0.0000 -92185.2813 0.0000 -92185.2813 -92185.2813 0.0000 -4268.8704 -4265.1553 369451.9076 -4268.8704 -4265.1553 LINE MINIMIZER BRACKET: DX 0.000482133 1.5894e-05 DU -2.00186 0.0200797 DUDX -8389.58 -48.6875 226.365 PRESSURE: 1637 -4395.94 -47.8268 -84.4341 -47.8268 -4462.39 69.6545 -84.4341 69.6545 -3948.05 GPRESSURE: 1637 -4393.17 -50.2861 -80.0547 -48.1287 -4464.89 70.1912 -84.9374 70.3481 -3937.23 ENERGY: 1637 3150.4536 4022.0997 5634.9497 13.4699 -109493.2054 4486.9300 0.0000 0.0000 0.0000 -92185.3025 0.0000 -92185.3025 -92185.3025 0.0000 -4268.7925 -4265.0968 369451.9076 -4268.7925 -4265.0968 LINE MINIMIZER BRACKET: DX 1.5894e-06 1.43046e-05 DU -0.00114214 0.0212219 DUDX -48.6875 -21.1544 226.365 PRESSURE: 1638 -4395.95 -47.8169 -84.4322 -47.8169 -4462.39 69.6601 -84.4322 69.6601 -3948.07 GPRESSURE: 1638 -4393.18 -50.2832 -80.0448 -48.1213 -4464.89 70.1938 -84.9266 70.3515 -3937.24 ENERGY: 1638 3150.4611 4022.1154 5634.9493 13.4701 -109493.2317 4486.9332 0.0000 0.0000 0.0000 -92185.3025 0.0000 -92185.3025 -92185.3025 0.0000 -4268.8023 -4265.1048 369451.9076 -4268.8023 -4265.1048 LINE MINIMIZER BRACKET: DX 1.43046e-06 1.28741e-05 DU -1.00968e-05 0.021232 DUDX -21.1544 3.59794 226.365 LINE MINIMIZER REDUCING GRADIENT FROM 17017.9 TO 17.0179 PRESSURE: 1639 -4406.11 -53.2912 -86.3328 -53.2912 -4466.14 70.1627 -86.3328 70.1627 -3951.53 GPRESSURE: 1639 -4396.9 -56.1865 -79.0975 -52.8177 -4466.33 71.0356 -86.0796 69.4063 -3941.57 ENERGY: 1639 3151.2802 4028.1248 5634.6066 13.4391 -109508.3931 4487.5755 0.0000 0.0000 0.0000 -92193.3669 0.0000 -92193.3669 -92193.3669 0.0000 -4274.5938 -4268.2683 369451.9076 -4274.5938 -4268.2683 PRESSURE: 1640 -4418.2 -58.7621 -88.2132 -58.7621 -4472.03 70.5549 -88.2132 70.5549 -3957.03 GPRESSURE: 1640 -4400.65 -62.1343 -78.1114 -57.5424 -4467.94 71.7799 -87.2139 68.3609 -3946.03 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1640 3155.7454 4035.6883 5634.3273 13.4367 -109523.6113 4488.5643 0.0000 0.0000 0.0000 -92195.8493 0.0000 -92195.8493 -92195.8493 0.0000 -4282.4221 -4271.5400 369451.9076 -4282.4221 -4271.5400 PRESSURE: 1641 -4448.36 -69.4625 -91.6004 -69.4625 -4490.26 71.2555 -91.6004 71.2555 -3973.9 GPRESSURE: 1641 -4408.39 -73.894 -75.7458 -66.8239 -4471.7 73.2137 -89.1208 66.2275 -3955.08 ENERGY: 1641 3175.5949 4055.5020 5633.9624 13.5180 -109554.2044 4491.5803 0.0000 0.0000 0.0000 -92184.0468 0.0000 -92184.0468 -92184.0468 0.0000 -4304.1735 -4278.3906 369451.9076 -4304.1735 -4278.3906 LINE MINIMIZER BRACKET: DX 0.000639647 0.00127929 DU -2.48243 11.8025 DUDX -8260.48 498.496 18029.5 PRESSURE: 1642 -4416.92 -58.2364 -88.0201 -58.2364 -4471.35 70.5177 -88.0201 70.5177 -3956.39 GPRESSURE: 1642 -4400.28 -61.5582 -78.2049 -57.0886 -4467.78 71.7085 -87.095 68.4692 -3945.58 ENERGY: 1642 3155.1349 4034.8619 5634.3524 13.4356 -109522.0904 4488.4498 0.0000 0.0000 0.0000 -92195.8557 0.0000 -92195.8557 -92195.8557 0.0000 -4281.5512 -4271.2111 369451.9076 -4281.5512 -4271.2111 LINE MINIMIZER BRACKET: DX 0.000575682 6.39647e-05 DU -2.48884 0.00640936 DUDX -8260.48 -377.541 498.496 PRESSURE: 1643 -4417.4 -58.4329 -88.1039 -58.4329 -4471.61 70.5449 -88.1039 70.5449 -3956.63 GPRESSURE: 1643 -4400.41 -61.7742 -78.1758 -57.2568 -4467.84 71.7488 -87.1492 68.4382 -3945.75 ENERGY: 1643 3155.3718 4035.1866 5634.3424 13.4360 -109522.6825 4488.4947 0.0000 0.0000 0.0000 -92195.8510 0.0000 -92195.8510 -92195.8510 0.0000 -4281.8837 -4271.3318 369451.9076 -4281.8837 -4271.3318 LINE MINIMIZER BRACKET: DX 0.000575682 2.52744e-05 DU -2.48884 0.00468843 DUDX -8260.48 -377.541 -31.412 PRESSURE: 1644 -4416.92 -58.2364 -88.0201 -58.2364 -4471.35 70.5177 -88.0201 70.5177 -3956.39 GPRESSURE: 1644 -4400.28 -61.5582 -78.2049 -57.0886 -4467.78 71.7085 -87.095 68.4692 -3945.58 ENERGY: 1644 3155.1349 4034.8619 5634.3524 13.4356 -109522.0904 4488.4498 0.0000 0.0000 0.0000 -92195.8557 0.0000 -92195.8557 -92195.8557 0.0000 -4281.5512 -4271.2111 369451.9076 -4281.5512 -4271.2111 LINE MINIMIZER REDUCING GRADIENT FROM 15538.6 TO 15.5386 PRESSURE: 1645 -4408.53 -52.2112 -84.6946 -52.2112 -4469.83 69.3022 -84.6946 69.3022 -3947.72 GPRESSURE: 1645 -4409.48 -53.9839 -77.6865 -50.8543 -4477.74 71.1667 -86.5684 67.5391 -3951.99 ENERGY: 1645 3149.2199 4037.9867 5634.0261 13.2956 -109526.5251 4488.9147 0.0000 0.0000 0.0000 -92203.0821 0.0000 -92203.0821 -92203.0821 0.0000 -4275.3618 -4279.7377 369451.9076 -4275.3618 -4279.7377 PRESSURE: 1646 -4401.96 -46.3198 -81.3597 -46.3198 -4470.03 67.9587 -81.3597 67.9587 -3940.89 GPRESSURE: 1646 -4418.91 -46.4474 -77.122 -44.6396 -4487.77 70.4883 -85.9852 66.4955 -3958.66 ENERGY: 1646 3146.8394 4042.5227 5633.7504 13.1997 -109531.0152 4489.6683 0.0000 0.0000 0.0000 -92205.0348 0.0000 -92205.0348 -92205.0348 0.0000 -4270.9613 -4288.4474 369451.9076 -4270.9613 -4288.4474 PRESSURE: 1647 -4394.01 -34.7645 -74.5898 -34.7645 -4475.98 64.8834 -74.5898 64.8834 -3932.31 GPRESSURE: 1647 -4438.17 -31.2786 -75.7729 -32.086 -4508.45 68.7312 -84.5677 64.0316 -3972.32 ENERGY: 1647 3152.6634 4055.8287 5633.3518 13.1397 -109540.0709 4492.0402 0.0000 0.0000 0.0000 -92193.0471 0.0000 -92193.0471 -92193.0471 0.0000 -4267.4310 -4306.3150 369451.9076 -4267.4310 -4306.3150 LINE MINIMIZER BRACKET: DX 0.000634409 0.00126882 DU -1.95271 11.9877 DUDX -7203.36 1123.32 17758.3 PRESSURE: 1648 -4402.74 -47.0931 -81.8029 -47.0931 -4469.9 68.1576 -81.8029 68.1576 -3941.72 GPRESSURE: 1648 -4417.64 -47.4472 -77.1972 -45.463 -4486.43 70.5997 -86.0637 66.6534 -3957.78 ENERGY: 1648 3146.9531 4041.8345 5633.7844 13.2100 -109530.4210 4489.5508 0.0000 0.0000 0.0000 -92205.0883 0.0000 -92205.0883 -92205.0883 0.0000 -4271.4557 -4287.2832 369451.9076 -4271.4557 -4287.2832 LINE MINIMIZER BRACKET: DX 0.000549597 8.48121e-05 DU -2.00615 0.053446 DUDX -7203.36 10.6408 1123.32 LINE MINIMIZER REDUCING GRADIENT FROM 17160.6 TO 17.1606 PRESSURE: 1649 -4387.87 -53.1797 -81.9351 -53.1797 -4452.84 74.4847 -81.9351 74.4847 -3936.11 GPRESSURE: 1649 -4416.11 -52.3865 -77.5747 -52.0681 -4477.31 75.5861 -86.911 73.1245 -3957.12 ENERGY: 1649 3141.1255 4042.4094 5633.5074 13.1427 -109532.1547 4489.8711 0.0000 0.0000 0.0000 -92212.0986 0.0000 -92212.0986 -92212.0986 0.0000 -4258.9403 -4283.5131 369451.9076 -4258.9403 -4283.5131 PRESSURE: 1650 -4374.85 -59.3958 -82.0423 -59.3958 -4437.76 80.8686 -82.0423 80.8686 -3932.4 GPRESSURE: 1650 -4414.74 -57.4098 -77.8859 -58.7552 -4468.53 80.6111 -87.6814 79.6203 -3956.73 TIMING: 1650 CPU: 19.0712, 0.0109353/step Wall: 19.0712, 0.0109353/step, 0.00713832 hours remaining, 3750.484375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1650 3138.9499 4044.3507 5633.2853 13.1063 -109533.9890 4490.4960 0.0000 0.0000 0.0000 -92213.8008 0.0000 -92213.8008 -92213.8008 0.0000 -4248.3360 -4279.9984 369451.9076 -4248.3360 -4279.9984 PRESSURE: 1651 -4354.47 -72.1177 -81.8591 -72.1177 -4413.46 93.7229 -81.8591 93.7229 -3930.4 GPRESSURE: 1651 -4412.68 -67.5816 -78.007 -72.2686 -4451.83 90.6672 -88.6791 92.5958 -3956.44 ENERGY: 1651 3145.5566 4052.3215 5633.0055 13.1257 -109537.8767 4492.6591 0.0000 0.0000 0.0000 -92201.2082 0.0000 -92201.2082 -92201.2082 0.0000 -4232.7769 -4273.6500 369451.9076 -4232.7769 -4273.6500 LINE MINIMIZER BRACKET: DX 0.00056762 0.00113524 DU -1.70219 12.5926 DUDX -7712.57 1730.56 20607 PRESSURE: 1652 -4377.07 -58.2484 -82.0418 -58.2484 -4440.31 79.6898 -82.0418 79.6898 -3932.91 GPRESSURE: 1652 -4414.96 -56.4855 -77.8511 -57.5249 -4470.05 79.683 -87.5637 78.4233 -3956.75 ENERGY: 1652 3139.0750 4043.8935 5633.3218 13.1107 -109533.6132 4490.3589 0.0000 0.0000 0.0000 -92213.8533 0.0000 -92213.8533 -92213.8533 0.0000 -4250.0991 -4280.5879 369451.9076 -4250.0991 -4280.5879 LINE MINIMIZER BRACKET: DX 0.000463769 0.000103851 DU -1.75469 0.0524981 DUDX -7712.57 3.14609 1730.56 LINE MINIMIZER REDUCING GRADIENT FROM 15444.6 TO 15.4446 PRESSURE: 1653 -4390.91 -55.5369 -82.881 -55.5369 -4460.28 75.5579 -82.881 75.5579 -3938.86 GPRESSURE: 1653 -4415.33 -54.6899 -79.0327 -56.038 -4480.38 74.9623 -88.3136 74.672 -3953.34 ENERGY: 1653 3140.9586 4042.8615 5633.1258 13.0607 -109541.4925 4490.9557 0.0000 0.0000 0.0000 -92220.5302 0.0000 -92220.5302 -92220.5302 0.0000 -4263.3504 -4283.0122 369451.9076 -4263.3504 -4283.0122 PRESSURE: 1654 -4406.3 -52.9265 -83.7994 -52.9265 -4481.85 71.3476 -83.7994 71.3476 -3946.41 GPRESSURE: 1654 -4415.83 -52.9852 -80.2354 -54.6342 -4490.78 70.1558 -89.0741 70.8282 -3950.02 ENERGY: 1654 3146.0633 4042.9974 5632.9656 13.0295 -109549.3904 4491.8345 0.0000 0.0000 0.0000 -92222.5002 0.0000 -92222.5002 -92222.5002 0.0000 -4278.1843 -4285.5462 369451.9076 -4278.1843 -4285.5462 PRESSURE: 1655 -4441.39 -47.8491 -85.4845 -47.8491 -4529.99 62.875 -85.4845 62.875 -3966.14 GPRESSURE: 1655 -4416.93 -49.6784 -82.3049 -51.9399 -4512.07 60.4607 -90.2667 63.0401 -3943.58 ENERGY: 1655 3165.9404 4046.7765 5632.7522 13.0237 -109565.1527 4494.4393 0.0000 0.0000 0.0000 -92212.2206 0.0000 -92212.2206 -92212.2206 0.0000 -4312.5040 -4290.8601 369451.9076 -4312.5040 -4290.8601 LINE MINIMIZER BRACKET: DX 0.000579803 0.00115961 DU -1.97 10.2796 DUDX -7348.34 750.789 16964.6 PRESSURE: 1656 -4404.68 -53.1789 -83.7012 -53.1789 -4479.62 71.7607 -83.7012 71.7607 -3945.59 GPRESSURE: 1656 -4415.76 -53.148 -80.1112 -54.7656 -4489.74 70.6271 -88.9961 71.2055 -3950.35 ENERGY: 1656 3145.4079 4042.9312 5632.9800 13.0318 -109548.5977 4491.7339 0.0000 0.0000 0.0000 -92222.5129 0.0000 -92222.5129 -92222.5129 0.0000 -4276.6276 -4285.2844 369451.9076 -4276.6276 -4285.2844 LINE MINIMIZER BRACKET: DX 0.000521823 5.79803e-05 DU -1.98278 0.0127758 DUDX -7348.34 -59.2785 750.789 PRESSURE: 1657 -4404.84 -53.1534 -83.7032 -53.1534 -4479.85 71.7156 -83.7032 71.7156 -3945.68 GPRESSURE: 1657 -4415.76 -53.1325 -80.1166 -54.7534 -4489.85 70.576 -88.996 71.164 -3950.32 ENERGY: 1657 3145.4759 4042.9377 5632.9785 13.0315 -109548.6787 4491.7444 0.0000 0.0000 0.0000 -92222.5108 0.0000 -92222.5108 -92222.5108 0.0000 -4276.7887 -4285.3087 369451.9076 -4276.7887 -4285.3087 LINE MINIMIZER BRACKET: DX 0.000521823 6.1457e-06 DU -1.98278 0.00215247 DUDX -7348.34 -59.2785 26.5758 PRESSURE: 1658 -4404.69 -53.1747 -83.7013 -53.1747 -4479.64 71.7576 -83.7013 71.7576 -3945.6 GPRESSURE: 1658 -4415.76 -53.1447 -80.1116 -54.7625 -4489.75 70.6233 -88.9958 71.2026 -3950.35 ENERGY: 1658 3145.4147 4042.9318 5632.9799 13.0317 -109548.6055 4491.7349 0.0000 0.0000 0.0000 -92222.5124 0.0000 -92222.5124 -92222.5124 0.0000 -4276.6434 -4285.2864 369451.9076 -4276.6434 -4285.2864 LINE MINIMIZER BRACKET: DX 0.000521823 6.1457e-07 DU -1.98278 0.000509719 DUDX -7348.34 -59.2785 -50.6987 PRESSURE: 1659 -4404.68 -53.1789 -83.7012 -53.1789 -4479.62 71.7607 -83.7012 71.7607 -3945.59 GPRESSURE: 1659 -4415.76 -53.148 -80.1112 -54.7656 -4489.74 70.6271 -88.9961 71.2055 -3950.35 ENERGY: 1659 3145.4079 4042.9312 5632.9800 13.0318 -109548.5977 4491.7339 0.0000 0.0000 0.0000 -92222.5129 0.0000 -92222.5129 -92222.5129 0.0000 -4276.6276 -4285.2844 369451.9076 -4276.6276 -4285.2844 LDB: ============= START OF LOAD BALANCING ============== 20.905 LDB: ============== END OF LOAD BALANCING =============== 20.9052 LDB: =============== DONE WITH MIGRATION ================ 20.9063 LINE MINIMIZER REDUCING GRADIENT FROM 15227 TO 15.227 Info: useSync: 1 useProxySync: 0 PRESSURE: 1660 -4419.88 -53.1724 -84.3569 -53.1724 -4482.08 72.4976 -84.3569 72.4976 -3958.12 GPRESSURE: 1660 -4417.44 -54.4478 -84.1299 -56.8221 -4482.13 70.7301 -90.704 71.9824 -3954.89 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1660 3149.4891 4039.2807 5632.6992 13.0320 -109556.1405 4492.7884 0.0000 0.0000 0.0000 -92228.8510 0.0000 -92228.8510 -92228.8510 0.0000 -4286.6924 -4284.8194 369451.9076 -4286.6924 -4284.8194 PRESSURE: 1661 -4436.52 -53.1804 -84.8798 -53.1804 -4486.11 73.1403 -84.8798 73.1403 -3972.3 GPRESSURE: 1661 -4419.27 -55.7242 -87.9702 -58.8707 -4474.68 70.7054 -92.2444 72.6348 -3959.69 ENERGY: 1661 3156.5691 4036.6145 5632.4475 13.0545 -109563.7746 4494.0968 0.0000 0.0000 0.0000 -92230.9922 0.0000 -92230.9922 -92230.9922 0.0000 -4298.3121 -4284.5433 369451.9076 -4298.3121 -4284.5433 PRESSURE: 1662 -4473.7 -53.2771 -85.8551 -53.2771 -4498.76 74.3025 -85.8551 74.3025 -4005.04 GPRESSURE: 1662 -4422.99 -58.2608 -95.4638 -62.9457 -4460.09 70.4359 -95.1274 73.7168 -3969.49 ENERGY: 1662 3179.7371 4034.2299 5632.0311 13.1665 -109578.9538 4497.4779 0.0000 0.0000 0.0000 -92222.3113 0.0000 -92222.3113 -92222.3113 0.0000 -4325.8341 -4284.1921 369451.9076 -4325.8341 -4284.1921 LINE MINIMIZER BRACKET: DX 0.000558295 0.00111659 DU -2.14118 8.68095 DUDX -7572.42 85.358 15415.9 PRESSURE: 1663 -4434.8 -53.193 -84.824 -53.193 -4485.61 73.0702 -84.824 73.0702 -3970.83 GPRESSURE: 1663 -4419.08 -55.6119 -87.5855 -58.6792 -4475.39 70.7047 -92.0885 72.5648 -3959.21 ENERGY: 1663 3155.7261 4036.8368 5632.4714 13.0512 -109563.0092 4493.9545 0.0000 0.0000 0.0000 -92230.9692 0.0000 -92230.9692 -92230.9692 0.0000 -4297.0825 -4284.5638 369451.9076 -4297.0825 -4284.5638 LINE MINIMIZER BRACKET: DX 5.58295e-05 0.00111659 DU -0.0230112 8.68095 DUDX -680.525 85.358 15415.9 PRESSURE: 1664 -4436.35 -53.1829 -84.8832 -53.1829 -4486.06 73.1346 -84.8832 73.1346 -3972.16 GPRESSURE: 1664 -4419.25 -55.7146 -87.9409 -58.8528 -4474.75 70.7067 -92.238 72.6294 -3959.64 ENERGY: 1664 3156.4834 4036.6363 5632.4499 13.0541 -109563.7010 4494.0824 0.0000 0.0000 0.0000 -92230.9949 0.0000 -92230.9949 -92230.9949 0.0000 -4298.1916 -4284.5485 369451.9076 -4298.1916 -4284.5485 LINE MINIMIZER BRACKET: DX 5.02466e-05 5.58295e-06 DU -0.0256464 0.00263519 DUDX -680.525 8.74945 85.358 LINE MINIMIZER REDUCING GRADIENT FROM 15161.6 TO 15.1616 PRESSURE: 1665 -4435.54 -53.0277 -85.39 -53.0277 -4488.5 73.5882 -85.39 73.5882 -3978.95 GPRESSURE: 1665 -4421.1 -54.6865 -89.1154 -58.6888 -4477.44 70.9204 -91.9161 73.8722 -3963.61 ENERGY: 1665 3155.6327 4031.1237 5632.2192 13.1404 -109564.5662 4495.1674 0.0000 0.0000 0.0000 -92237.2828 0.0000 -92237.2828 -92237.2828 0.0000 -4300.9948 -4287.3816 369451.9076 -4300.9948 -4287.3816 PRESSURE: 1666 -4435.96 -52.9797 -85.8885 -52.9797 -4492.36 74.003 -85.8885 74.003 -3987.15 GPRESSURE: 1666 -4422.94 -53.73 -90.2611 -58.5805 -4480.2 71.0663 -91.5482 75.047 -3967.66 ENERGY: 1666 3157.2745 4026.5210 5632.0240 13.2595 -109565.4267 4496.4998 0.0000 0.0000 0.0000 -92239.8478 0.0000 -92239.8478 -92239.8478 0.0000 -4305.1579 -4290.2687 369451.9076 -4305.1579 -4290.2687 PRESSURE: 1667 -4440.79 -53.0074 -86.9391 -53.0074 -4504.46 74.9954 -86.9391 74.9954 -4007.85 GPRESSURE: 1667 -4426.86 -51.8134 -92.5069 -58.3253 -4486.04 71.4461 -90.7752 77.4658 -3976.12 ENERGY: 1667 3168.0443 4020.0448 5631.7408 13.5969 -109567.2675 4499.9106 0.0000 0.0000 0.0000 -92233.9301 0.0000 -92233.9301 -92233.9301 0.0000 -4317.7005 -4296.3408 369451.9076 -4317.7005 -4296.3408 LINE MINIMIZER BRACKET: DX 0.000537963 0.00107593 DU -2.56502 5.91768 DUDX -8259.91 -1352.9 12481.7 PRESSURE: 1668 -4436.2 -52.9686 -85.9884 -52.9686 -4493.34 74.093 -85.9884 74.093 -3988.98 GPRESSURE: 1668 -4423.32 -53.5337 -90.4868 -58.5527 -4480.8 71.1001 -91.4705 75.2858 -3968.5 ENERGY: 1668 3157.9022 4025.7096 5631.9893 13.2873 -109565.6175 4496.7960 0.0000 0.0000 0.0000 -92239.9331 0.0000 -92239.9331 -92239.9331 0.0000 -4306.1737 -4290.8737 369451.9076 -4306.1737 -4290.8737 LINE MINIMIZER BRACKET: DX 0.000107593 0.000968334 DU -0.0852783 6.00295 DUDX -1352.9 29.116 12481.7 PRESSURE: 1669 -4436.18 -52.9663 -85.9765 -52.9663 -4493.24 74.0828 -85.9765 74.0828 -3988.79 GPRESSURE: 1669 -4423.29 -53.5498 -90.4625 -58.5518 -4480.74 71.0957 -91.4766 75.2605 -3968.42 ENERGY: 1669 3157.8349 4025.7891 5631.9927 13.2845 -109565.6022 4496.7659 0.0000 0.0000 0.0000 -92239.9351 0.0000 -92239.9351 -92239.9351 0.0000 -4306.0737 -4290.8173 369451.9076 -4306.0737 -4290.8173 LINE MINIMIZER BRACKET: DX 9.68334e-05 1.07593e-05 DU -0.0872636 0.00198527 DUDX -1352.9 -109.075 29.116 PRESSURE: 1670 -4436.19 -52.9689 -85.9821 -52.9689 -4493.26 74.0866 -85.9821 74.0866 -3988.83 GPRESSURE: 1670 -4423.3 -53.5489 -90.4706 -58.5542 -4480.75 71.0986 -91.4789 75.2672 -3968.43 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1670 3157.8473 4025.7743 5631.9920 13.2850 -109565.6049 4496.7715 0.0000 0.0000 0.0000 -92239.9347 0.0000 -92239.9347 -92239.9347 0.0000 -4306.0921 -4290.8275 369451.9076 -4306.0921 -4290.8275 LINE MINIMIZER BRACKET: DX 9.68334e-05 1.99863e-06 DU -0.0872636 0.000368786 DUDX -1352.9 -109.075 -83.4084 PRESSURE: 1671 -4436.18 -52.9663 -85.9765 -52.9663 -4493.24 74.0828 -85.9765 74.0828 -3988.79 GPRESSURE: 1671 -4423.29 -53.5498 -90.4625 -58.5518 -4480.74 71.0957 -91.4766 75.2605 -3968.42 ENERGY: 1671 3157.8349 4025.7891 5631.9927 13.2845 -109565.6022 4496.7659 0.0000 0.0000 0.0000 -92239.9350 0.0000 -92239.9350 -92239.9350 0.0000 -4306.0737 -4290.8173 369451.9076 -4306.0737 -4290.8173 LINE MINIMIZER REDUCING GRADIENT FROM 15807.4 TO 15.8074 PRESSURE: 1672 -4426.25 -51.7588 -86.1992 -51.7588 -4486.4 73.1891 -86.1992 73.1891 -3978.58 GPRESSURE: 1672 -4416.38 -52.6297 -88.711 -57.9844 -4479.5 71.3223 -89.7587 74.7966 -3959.17 ENERGY: 1672 3154.9943 4020.2019 5631.7575 13.3548 -109564.7480 4498.1517 0.0000 0.0000 0.0000 -92246.2877 0.0000 -92246.2877 -92246.2877 0.0000 -4297.0763 -4285.0174 369451.9076 -4297.0763 -4285.0174 PRESSURE: 1673 -4417.58 -50.5993 -86.3856 -50.5993 -4480.8 72.2648 -86.3856 72.2648 -3969.8 GPRESSURE: 1673 -4409.52 -51.7488 -86.879 -57.4469 -4478.21 71.5026 -87.9672 74.275 -3950.03 ENERGY: 1673 3154.4880 4015.5604 5631.5524 13.4438 -109563.8731 4499.7617 0.0000 0.0000 0.0000 -92249.0668 0.0000 -92249.0668 -92249.0668 0.0000 -4289.3935 -4279.2535 369451.9076 -4289.3935 -4279.2535 PRESSURE: 1674 -4404.01 -48.3092 -86.8848 -48.3092 -4473.56 70.2243 -86.8848 70.2243 -3956.39 GPRESSURE: 1674 -4395.91 -49.9543 -83.2318 -56.338 -4475.7 71.6253 -84.4106 72.9667 -3931.93 ENERGY: 1674 3160.4877 4009.1119 5631.2326 13.6776 -109562.0777 4503.6600 0.0000 0.0000 0.0000 -92243.9078 0.0000 -92243.9078 -92243.9078 0.0000 -4277.9853 -4267.8460 369451.9076 -4277.9853 -4267.8460 LINE MINIMIZER BRACKET: DX 0.000511866 0.00102373 DU -2.77903 5.15893 DUDX -8878.77 -1944.56 11944.8 PRESSURE: 1675 -4415.34 -50.255 -86.4202 -50.255 -4479.49 71.9527 -86.4202 71.9527 -3967.58 GPRESSURE: 1675 -4407.57 -51.4791 -86.3423 -57.2696 -4477.87 71.4941 -87.4434 74.0726 -3947.48 ENERGY: 1675 3154.7628 4014.4362 5631.5007 13.4719 -109563.6087 4500.2501 0.0000 0.0000 0.0000 -92249.1871 0.0000 -92249.1871 -92249.1871 0.0000 -4287.4703 -4277.6380 369451.9076 -4287.4703 -4277.6380 LINE MINIMIZER BRACKET: DX 0.000142521 0.00088121 DU -0.12035 5.27928 DUDX -1944.56 -12.7599 11944.8 LINE MINIMIZER REDUCING GRADIENT FROM 15210 TO 15.21 PRESSURE: 1676 -4426.59 -52.3065 -90.3681 -52.3065 -4478.52 71.0794 -90.3681 71.0794 -3972.17 GPRESSURE: 1676 -4410.9 -51.8666 -88.1054 -57.9046 -4475.05 70.9389 -89.1037 71.9844 -3950.34 ENERGY: 1676 3155.3833 4013.7534 5631.2031 13.5102 -109570.2413 4501.5414 0.0000 0.0000 0.0000 -92254.8499 0.0000 -92254.8499 -92254.8499 0.0000 -4292.4262 -4278.7640 369451.9076 -4292.4262 -4278.7640 PRESSURE: 1677 -4439.03 -54.3736 -94.3144 -54.3736 -4478.97 70.1863 -94.3144 70.1863 -3978.25 GPRESSURE: 1677 -4414.31 -52.2363 -89.7971 -58.5271 -4472.52 70.3701 -90.7077 69.8898 -3953.42 ENERGY: 1677 3158.9819 4013.8991 5630.9286 13.5614 -109576.9055 4503.0262 0.0000 0.0000 0.0000 -92256.5083 0.0000 -92256.5083 -92256.5083 0.0000 -4298.7502 -4280.0812 369451.9076 -4298.7502 -4280.0812 PRESSURE: 1678 -4467.67 -58.5542 -102.099 -58.5542 -4483.75 68.0642 -102.099 68.0642 -3994.77 GPRESSURE: 1678 -4421.54 -52.9176 -92.8835 -59.7004 -4467.86 68.9183 -93.6318 65.3895 -3960.13 ENERGY: 1678 3175.1357 4016.6700 5630.4493 13.7030 -109590.2326 4506.5821 0.0000 0.0000 0.0000 -92247.6925 0.0000 -92247.6925 -92247.6925 0.0000 -4315.3976 -4283.1779 369451.9076 -4315.3976 -4283.1779 LINE MINIMIZER BRACKET: DX 0.000505169 0.00101034 DU -1.65838 8.81581 DUDX -7229.83 760.286 16777.4 PRESSURE: 1679 -4437.74 -54.1499 -93.9121 -54.1499 -4478.87 70.299 -93.9121 70.299 -3977.54 GPRESSURE: 1679 -4413.97 -52.1836 -89.6233 -58.4498 -4472.77 70.4497 -90.543 70.1219 -3953.07 ENERGY: 1679 3158.4879 4013.8472 5630.9550 13.5557 -109576.2348 4502.8690 0.0000 0.0000 0.0000 -92256.5199 0.0000 -92256.5199 -92256.5199 0.0000 -4298.0532 -4279.9379 369451.9076 -4298.0532 -4279.9379 LDB: ============= START OF LOAD BALANCING ============== 21.1257 LDB: Largest compute 3570 load 0.022572 is 11.9% of average load 0.188929 LDB: Average compute 0.005171 is 2.7% of average load 0.188929 LDB: TIME 21.1288 LOAD: AVG 0.188929 MAX 0.205433 PROXIES: TOTAL 779 MAXPE 7 MAXPATCH 8 None MEM: 3750.48 MB LDB: TIME 21.1306 LOAD: AVG 0.188929 MAX 0.205433 PROXIES: TOTAL 1252 MAXPE 17 MAXPATCH 15 RefineTorusLB MEM: 3750.48 MB LDB: TIME 21.1363 LOAD: AVG 0.188929 MAX 0.198127 PROXIES: TOTAL 1254 MAXPE 17 MAXPATCH 15 RefineTorusLB MEM: 3750.48 MB LDB: ============== END OF LOAD BALANCING =============== 21.1383 LDB: =============== DONE WITH MIGRATION ================ 21.141 LINE MINIMIZER BRACKET: DX 0.000454652 5.05169e-05 DU -1.67002 0.0116421 DUDX -7229.83 -39.2818 760.286 Info: useSync: 1 useProxySync: 0 PRESSURE: 1680 -4437.87 -54.1713 -93.9501 -54.1713 -4478.89 70.2875 -93.9501 70.2875 -3977.61 GPRESSURE: 1680 -4414 -52.1879 -89.6382 -58.4567 -4472.75 70.4411 -90.5575 70.0984 -3953.11 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1680 3158.5359 4013.8521 5630.9524 13.5563 -109576.3030 4502.8846 0.0000 0.0000 0.0000 -92256.5217 0.0000 -92256.5217 -92256.5217 0.0000 -4298.1235 -4279.9536 369451.9076 -4298.1235 -4279.9536 LINE MINIMIZER BRACKET: DX 5.05169e-06 4.54652e-05 DU -0.00179054 0.0134326 DUDX -39.2818 40.648 760.286 PRESSURE: 1681 -4437.85 -54.1681 -93.9444 -54.1681 -4478.88 70.2896 -93.9444 70.2896 -3977.6 GPRESSURE: 1681 -4414 -52.1864 -89.635 -58.455 -4472.75 70.4428 -90.5542 70.102 -3953.1 ENERGY: 1681 3158.5311 4013.8516 5630.9527 13.5562 -109576.2931 4502.8831 0.0000 0.0000 0.0000 -92256.5185 0.0000 -92256.5185 -92256.5185 0.0000 -4298.1132 -4279.9487 369451.9076 -4298.1132 -4279.9487 LINE MINIMIZER BRACKET: DX 5.05169e-07 4.54652e-05 DU -0.00326564 0.0134326 DUDX 32.668 40.648 760.286 PRESSURE: 1682 -4437.87 -54.1713 -93.9501 -54.1713 -4478.89 70.2875 -93.9501 70.2875 -3977.61 GPRESSURE: 1682 -4414 -52.1879 -89.6382 -58.4567 -4472.75 70.4411 -90.5575 70.0984 -3953.11 ENERGY: 1682 3158.5359 4013.8521 5630.9524 13.5563 -109576.3030 4502.8846 0.0000 0.0000 0.0000 -92256.5217 0.0000 -92256.5217 -92256.5217 0.0000 -4298.1235 -4279.9536 369451.9076 -4298.1235 -4279.9536 LINE MINIMIZER REDUCING GRADIENT FROM 13795.3 TO 13.7953 PRESSURE: 1683 -4438.66 -53.8744 -95.8648 -53.8744 -4484.04 73.2536 -95.8648 73.2536 -3980.39 GPRESSURE: 1683 -4410.96 -50.7705 -91.151 -57.1611 -4474.47 71.3188 -90.8203 70.3934 -3953.78 ENERGY: 1683 3160.0989 4015.6796 5630.6350 13.4601 -109586.6121 4504.4311 0.0000 0.0000 0.0000 -92262.3075 0.0000 -92262.3075 -92262.3075 0.0000 -4301.0329 -4279.7377 369451.9076 -4301.0329 -4279.7377 PRESSURE: 1684 -4440.55 -53.5959 -97.7369 -53.5959 -4490.35 76.21 -97.7369 76.21 -3984.25 GPRESSURE: 1684 -4408.04 -49.3358 -92.622 -55.8634 -4476.36 72.1981 -91.0556 70.677 -3954.48 ENERGY: 1684 3163.3134 4018.2226 5630.3597 13.3884 -109596.9458 4506.1331 0.0000 0.0000 0.0000 -92265.5286 0.0000 -92265.5286 -92265.5286 0.0000 -4305.0487 -4279.6254 369451.9076 -4305.0487 -4279.6254 PRESSURE: 1685 -4447.4 -53.0834 -101.19 -53.0834 -4506.06 81.9862 -101.19 81.9862 -3995.45 GPRESSURE: 1685 -4402.3 -46.4067 -95.3105 -53.2461 -4480.27 73.8687 -91.2669 71.1257 -3956.21 ENERGY: 1685 3174.6893 4025.4558 5629.9387 13.3186 -109617.5971 4510.0101 0.0000 0.0000 0.0000 -92264.1844 0.0000 -92264.1844 -92264.1844 0.0000 -4316.3002 -4279.5928 369451.9076 -4316.3002 -4279.5928 LINE MINIMIZER BRACKET: DX 0.00051181 0.00102362 DU -3.22106 1.34414 DUDX -8753.83 -3712.33 6375.96 PRESSURE: 1686 -4442.65 -53.4121 -98.997 -53.4121 -4495.6 78.3526 -98.997 78.3526 -3987.84 GPRESSURE: 1686 -4405.94 -48.2777 -93.5934 -54.9105 -4477.72 72.8165 -91.1111 70.8501 -3955.06 ENERGY: 1686 3166.7473 4020.5608 5630.1838 13.3512 -109604.5665 4507.4913 0.0000 0.0000 0.0000 -92266.2322 0.0000 -92266.2322 -92266.2322 0.0000 -4308.6950 -4279.5735 369451.9076 -4308.6950 -4279.5735 LINE MINIMIZER BRACKET: DX 0.000378076 0.000645543 DU -0.703582 2.04773 DUDX -3712.33 12.9241 6375.96 LINE MINIMIZER REDUCING GRADIENT FROM 15311.1 TO 15.3111 PRESSURE: 1687 -4429.34 -52.7431 -99.1172 -52.7431 -4486.43 76.3708 -99.1172 76.3708 -3975.18 GPRESSURE: 1687 -4403.85 -47.7661 -94.6355 -53.3096 -4474.07 73.4369 -92.1633 70.6075 -3949.05 ENERGY: 1687 3161.8158 4023.4500 5629.9855 13.2627 -109609.4777 4508.9884 0.0000 0.0000 0.0000 -92271.9754 0.0000 -92271.9754 -92271.9754 0.0000 -4296.9844 -4275.6608 369451.9076 -4296.9844 -4275.6608 PRESSURE: 1688 -4417.29 -52.1284 -99.224 -52.1284 -4478.4 74.4867 -99.224 74.4867 -3963.77 GPRESSURE: 1688 -4401.91 -47.2938 -95.6403 -51.7635 -4470.48 74.152 -93.171 70.453 -3943.14 ENERGY: 1688 3158.8687 4027.0761 5629.8224 13.1966 -109614.4158 4510.6470 0.0000 0.0000 0.0000 -92274.8051 0.0000 -92274.8051 -92274.8051 0.0000 -4286.4878 -4271.8431 369451.9076 -4286.4878 -4271.8431 PRESSURE: 1689 -4396.58 -50.8144 -99.5017 -50.8144 -4465.87 70.5547 -99.5017 70.5547 -3944.69 GPRESSURE: 1689 -4398.07 -46.2015 -97.6301 -48.5258 -4463.57 75.4 -95.1766 69.938 -3931.56 ENERGY: 1689 3158.9222 4036.5394 5629.6013 13.1316 -109624.2946 4514.4559 0.0000 0.0000 0.0000 -92271.6441 0.0000 -92271.6441 -92271.6441 0.0000 -4269.0480 -4264.4004 369451.9076 -4269.0480 -4264.4004 LINE MINIMIZER BRACKET: DX 0.000470627 0.000941253 DU -2.82967 3.16096 DUDX -9085.63 -2860.77 9592.07 PRESSURE: 1690 -4412.15 -51.8573 -99.2952 -51.8573 -4475.08 73.5994 -99.2952 73.5994 -3958.92 GPRESSURE: 1690 -4401.04 -47.08 -96.1126 -51.0577 -4468.84 74.4538 -93.648 70.3569 -3940.42 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1690 3158.1790 4028.9916 5629.7591 13.1737 -109616.6803 4511.4647 0.0000 0.0000 0.0000 -92275.1122 0.0000 -92275.1122 -92275.1122 0.0000 -4282.0498 -4270.1002 369451.9076 -4282.0498 -4270.1002 LINE MINIMIZER BRACKET: DX 0.00021649 0.000724763 DU -0.307108 3.46807 DUDX -2860.77 2.8543 9592.07 LINE MINIMIZER REDUCING GRADIENT FROM 13253.6 TO 13.2536 PRESSURE: 1691 -4392.67 -52.4874 -97.627 -52.4874 -4466.52 70.7875 -97.627 70.7875 -3946.92 GPRESSURE: 1691 -4397.14 -48.4076 -96.0142 -50.9955 -4471.58 74.6138 -93.1854 69.6018 -3944.37 ENERGY: 1691 3151.8993 4031.6359 5629.6218 13.1593 -109619.5664 4513.0750 0.0000 0.0000 0.0000 -92280.1750 0.0000 -92280.1750 -92280.1750 0.0000 -4268.7020 -4271.0307 369451.9076 -4268.7020 -4271.0307 PRESSURE: 1692 -4374.24 -53.1745 -95.9536 -53.1745 -4459.06 68.0225 -95.9536 68.0225 -3935.97 GPRESSURE: 1692 -4393.37 -49.7782 -95.903 -50.9825 -4474.48 74.8008 -92.7166 68.8702 -3948.38 ENERGY: 1692 3147.7756 4034.9392 5629.5026 13.1583 -109622.4428 4514.8213 0.0000 0.0000 0.0000 -92282.2459 0.0000 -92282.2459 -92282.2459 0.0000 -4256.4232 -4272.0782 369451.9076 -4256.4232 -4272.0782 PRESSURE: 1693 -4340.47 -54.7658 -92.3048 -54.7658 -4446.99 62.553 -92.3048 62.553 -3917.39 GPRESSURE: 1693 -4386.13 -52.7242 -95.3814 -51.1553 -4480.26 75.1541 -91.475 67.3903 -3956.79 ENERGY: 1693 3145.9917 4043.5230 5629.3184 13.1968 -109628.0583 4518.7280 0.0000 0.0000 0.0000 -92277.3004 0.0000 -92277.3004 -92277.3004 0.0000 -4234.9509 -4274.3969 369451.9076 -4234.9509 -4274.3969 LINE MINIMIZER BRACKET: DX 0.000493917 0.000987835 DU -2.07083 4.94548 DUDX -7228.4 -1203.61 10851.1 PRESSURE: 1694 -4370.66 -53.3237 -95.6129 -53.3237 -4457.61 67.4711 -95.6129 67.4711 -3933.87 GPRESSURE: 1694 -4392.61 -50.0658 -95.8756 -50.9895 -4475 74.837 -92.6151 68.7237 -3949.16 ENERGY: 1694 3147.2094 4035.6789 5629.4809 13.1597 -109622.9716 4515.1870 0.0000 0.0000 0.0000 -92282.2557 0.0000 -92282.2557 -92282.2557 0.0000 -4254.0481 -4272.2542 369451.9076 -4254.0481 -4272.2542 LINE MINIMIZER BRACKET: DX 9.87835e-05 0.000889051 DU -0.00980379 4.95529 DUDX -1203.61 1.38461 10851.1 LINE MINIMIZER REDUCING GRADIENT FROM 15822.9 TO 15.8229 PRESSURE: 1695 -4369.13 -53.1942 -96.0003 -53.1942 -4455.06 69.2408 -96.0003 69.2408 -3929.95 GPRESSURE: 1695 -4394.87 -51.6357 -97.7836 -51.5873 -4475.2 76.2547 -93.7631 70.2021 -3952.95 ENERGY: 1695 3145.5219 4038.4109 5629.2631 13.1222 -109630.9453 4516.9996 0.0000 0.0000 0.0000 -92287.6278 0.0000 -92287.6278 -92287.6278 0.0000 -4251.3824 -4274.3373 369451.9076 -4251.3824 -4274.3373 PRESSURE: 1696 -4368.81 -53.1164 -96.2562 -53.1164 -4453.94 71.1182 -96.2562 71.1182 -3927.34 GPRESSURE: 1696 -4397.26 -53.2363 -99.5533 -52.2047 -4475.73 77.7556 -94.7714 71.7609 -3956.95 ENERGY: 1696 3145.8477 4041.8334 5629.0692 13.1023 -109639.0346 4518.9650 0.0000 0.0000 0.0000 -92290.2169 0.0000 -92290.2169 -92290.2169 0.0000 -4250.0286 -4276.6448 369451.9076 -4250.0286 -4276.6448 PRESSURE: 1697 -4371.72 -53.2126 -96.7145 -53.2126 -4455.19 74.8534 -96.7145 74.8534 -3925.95 GPRESSURE: 1697 -4402.42 -56.6057 -103.037 -53.5992 -4476.97 80.6655 -96.7442 74.7731 -3965.48 ENERGY: 1697 3152.5424 4050.7528 5628.7537 13.1160 -109655.2776 4523.3630 0.0000 0.0000 0.0000 -92286.7497 0.0000 -92286.7497 -92286.7497 0.0000 -4250.9527 -4281.6220 369451.9076 -4250.9527 -4281.6220 LINE MINIMIZER BRACKET: DX 0.000438169 0.000876338 DU -2.58908 3.46713 DUDX -9235.38 -2641.73 10568 PRESSURE: 1698 -4369.01 -53.1703 -96.3833 -53.1703 -4453.81 71.8482 -96.3833 71.8482 -3926.71 GPRESSURE: 1698 -4398.26 -53.9568 -100.286 -52.5267 -4475.95 78.329 -95.2033 72.3543 -3958.65 ENERGY: 1698 3146.5427 4043.3975 5628.9984 13.0994 -109642.2966 4519.7953 0.0000 0.0000 0.0000 -92290.4634 0.0000 -92290.4634 -92290.4634 0.0000 -4249.8442 -4277.6198 369451.9076 -4249.8442 -4277.6198 LINE MINIMIZER BRACKET: DX 0.000175432 0.000700905 DU -0.246501 3.71363 DUDX -2641.73 -0.268131 10568 LINE MINIMIZER REDUCING GRADIENT FROM 14288 TO 14.288 PRESSURE: 1699 -4383.68 -52.5778 -93.8739 -52.5778 -4467.55 68.1342 -93.8739 68.1342 -3937.92 GPRESSURE: 1699 -4401.73 -55.2426 -98.6625 -52.8342 -4479.68 74.7056 -94.8008 67.8491 -3959.04 ENERGY: 1699 3149.6250 4044.3090 5628.8234 13.0819 -109653.4510 4521.8892 0.0000 0.0000 0.0000 -92295.7227 0.0000 -92295.7227 -92295.7227 0.0000 -4263.0513 -4280.1499 369451.9076 -4263.0513 -4280.1499 PRESSURE: 1700 -4399.47 -52.0218 -91.2877 -52.0218 -4482.49 64.4664 -91.2877 64.4664 -3950.2 GPRESSURE: 1700 -4405.36 -56.5499 -96.9716 -53.1685 -4483.6 71.1035 -94.3359 63.3645 -3959.47 TIMING: 1700 CPU: 19.6355, 0.0112857/step Wall: 19.6355, 0.0112857/step, 0.00721033 hours remaining, 3750.484375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1700 3154.3515 4045.7694 5628.6731 13.0808 -109664.6850 4524.1196 0.0000 0.0000 0.0000 -92298.6906 0.0000 -92298.6906 -92298.6906 0.0000 -4277.3856 -4282.8109 369451.9076 -4277.3856 -4282.8109 PRESSURE: 1701 -4434.01 -50.9768 -85.9206 -50.9768 -4515.51 57.1047 -85.9206 57.1047 -3977.93 GPRESSURE: 1701 -4412.69 -59.1898 -93.4136 -53.8656 -4491.56 63.7993 -93.2405 54.287 -3960.47 ENERGY: 1701 3168.7442 4050.3379 5628.4463 13.1272 -109687.1253 4528.9988 0.0000 0.0000 0.0000 -92297.4707 0.0000 -92297.4707 -92297.4707 0.0000 -4309.1490 -4288.2417 369451.9076 -4309.1490 -4288.2417 LINE MINIMIZER BRACKET: DX 0.000453714 0.000907429 DU -2.96792 1.21986 DUDX -9090.35 -3885.31 6549.47 PRESSURE: 1702 -4411.83 -51.5944 -89.2794 -51.5944 -4494.34 61.6963 -89.2794 61.6963 -3960.03 GPRESSURE: 1702 -4408.06 -57.4974 -95.6326 -53.3907 -4486.62 68.368 -93.9093 59.9693 -3959.86 ENERGY: 1702 3158.9286 4047.2099 5628.5774 13.0905 -109673.0539 4525.8664 0.0000 0.0000 0.0000 -92299.3812 0.0000 -92299.3812 -92299.3812 0.0000 -4288.7340 -4284.8447 369451.9076 -4288.7340 -4284.8447 LINE MINIMIZER BRACKET: DX 0.000337085 0.000570344 DU -0.690574 1.91043 DUDX -3885.31 -13.5773 6549.47 LINE MINIMIZER REDUCING GRADIENT FROM 14999 TO 14.999 PRESSURE: 1703 -4403.37 -52.6 -92.7775 -52.6 -4495.99 61.4128 -92.7775 61.4128 -3963.69 GPRESSURE: 1703 -4399.97 -59.3439 -99.5906 -54.5101 -4486.2 69.5604 -99.7034 60.3035 -3962.92 ENERGY: 1703 3157.8663 4044.5359 5628.4344 13.1096 -109676.0439 4527.5763 0.0000 0.0000 0.0000 -92304.5212 0.0000 -92304.5212 -92304.5212 0.0000 -4287.6842 -4283.0293 369451.9076 -4287.6842 -4283.0293 PRESSURE: 1704 -4396.02 -53.6043 -96.2805 -53.6043 -4498.9 61.1404 -96.2805 61.1404 -3968.62 GPRESSURE: 1704 -4392.03 -61.183 -103.526 -55.6297 -4486.05 70.7512 -105.485 60.6445 -3966.24 ENERGY: 1704 3158.5702 4042.4991 5628.3182 13.1463 -109679.1736 4529.4229 0.0000 0.0000 0.0000 -92307.2169 0.0000 -92307.2169 -92307.2169 0.0000 -4287.8488 -4281.4405 369451.9076 -4287.8488 -4281.4405 PRESSURE: 1705 -4384.22 -55.6769 -103.145 -55.6769 -4507.91 60.5417 -103.145 60.5417 -3981.76 GPRESSURE: 1705 -4376.14 -64.9128 -111.188 -57.9428 -4486 73.0473 -116.865 61.2647 -3973.1 ENERGY: 1705 3165.2932 4040.3338 5628.1641 13.2723 -109685.3615 4533.5365 0.0000 0.0000 0.0000 -92304.7616 0.0000 -92304.7616 -92304.7616 0.0000 -4291.2977 -4278.4121 369451.9076 -4291.2977 -4278.4121 LINE MINIMIZER BRACKET: DX 0.000431043 0.000862085 DU -2.6957 2.45527 DUDX -9049.11 -3088.8 8872.52 PRESSURE: 1706 -4392.63 -54.1274 -98.0822 -54.1274 -4500.87 61.0317 -98.0822 61.0317 -3971.66 GPRESSURE: 1706 -4387.95 -62.139 -105.544 -56.2129 -4486.03 71.3991 -108.467 60.8518 -3968.04 ENERGY: 1706 3159.6362 4041.6911 5628.2681 13.1723 -109680.8291 4530.4385 0.0000 0.0000 0.0000 -92307.6230 0.0000 -92307.6230 -92307.6230 0.0000 -4288.3847 -4280.6724 369451.9076 -4288.3847 -4280.6724 LINE MINIMIZER BRACKET: DX 0.000224261 0.000637825 DU -0.406038 2.86131 DUDX -3088.8 17.8316 8872.52 PRESSURE: 1707 -4392.99 -54.0936 -97.8936 -54.0936 -4500.69 61.0435 -97.8936 61.0435 -3971.37 GPRESSURE: 1707 -4388.39 -62.0618 -105.334 -56.1721 -4486.06 71.3349 -108.16 60.8316 -3967.89 ENERGY: 1707 3159.5081 4041.7641 5628.2728 13.1695 -109680.6946 4530.3352 0.0000 0.0000 0.0000 -92307.6449 0.0000 -92307.6449 -92307.6449 0.0000 -4288.3506 -4280.7811 369451.9076 -4288.3506 -4280.7811 LINE MINIMIZER BRACKET: DX 0.000201835 2.24261e-05 DU -0.428002 0.0219636 DUDX -3088.8 -292.895 17.8316 PRESSURE: 1708 -4392.96 -54.1002 -97.916 -54.1002 -4500.71 61.0466 -97.916 61.0466 -3971.41 GPRESSURE: 1708 -4388.34 -62.0734 -105.359 -56.1804 -4486.07 71.3464 -108.197 60.8385 -3967.91 ENERGY: 1708 3159.5226 4041.7556 5628.2723 13.1698 -109680.7150 4530.3471 0.0000 0.0000 0.0000 -92307.6477 0.0000 -92307.6477 -92307.6477 0.0000 -4288.3596 -4280.7738 369451.9076 -4288.3596 -4280.7738 LINE MINIMIZER BRACKET: DX 2.5814e-06 1.98447e-05 DU -0.00280803 0.0247717 DUDX -292.895 -257.097 17.8316 PRESSURE: 1709 -4392.93 -54.1055 -97.9321 -54.1055 -4500.73 61.0458 -97.9321 61.0458 -3971.43 GPRESSURE: 1709 -4388.31 -62.0825 -105.377 -56.1864 -4486.06 71.3524 -108.223 60.8407 -3967.92 ENERGY: 1709 3159.5338 4041.7491 5628.2718 13.1700 -109680.7269 4530.3562 0.0000 0.0000 0.0000 -92307.6459 0.0000 -92307.6459 -92307.6459 0.0000 -4288.3624 -4280.7639 369451.9076 -4288.3624 -4280.7639 LINE MINIMIZER BRACKET: DX 2.5814e-06 1.98447e-06 DU -0.00280803 0.00179998 DUDX -292.895 -257.097 -229.59 PRESSURE: 1710 -4392.96 -54.1002 -97.916 -54.1002 -4500.71 61.0466 -97.916 61.0466 -3971.41 GPRESSURE: 1710 -4388.34 -62.0734 -105.359 -56.1804 -4486.07 71.3464 -108.197 60.8385 -3967.91 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1710 3159.5226 4041.7556 5628.2723 13.1698 -109680.7151 4530.3471 0.0000 0.0000 0.0000 -92307.6477 0.0000 -92307.6477 -92307.6477 0.0000 -4288.3596 -4280.7738 369451.9076 -4288.3596 -4280.7738 LINE MINIMIZER REDUCING GRADIENT FROM 14562.9 TO 14.5629 PRESSURE: 1711 -4386.22 -55.1785 -94.8127 -55.1785 -4490.36 62.3831 -94.8127 62.3831 -3963.86 GPRESSURE: 1711 -4389.65 -61.6963 -99.7252 -55.834 -4482.34 70.8374 -103.365 61.7695 -3968.59 ENERGY: 1711 3155.7211 4037.0972 5628.1033 13.1568 -109678.3516 4531.6107 0.0000 0.0000 0.0000 -92312.6624 0.0000 -92312.6624 -92312.6624 0.0000 -4280.1470 -4280.1910 369451.9076 -4280.1470 -4280.1910 PRESSURE: 1712 -4380.51 -56.283 -91.6892 -56.283 -4480.99 63.6751 -91.6892 63.6751 -3957.48 GPRESSURE: 1712 -4391.11 -61.3612 -94.062 -55.5167 -4478.63 70.2662 -98.5086 62.6308 -3969.49 ENERGY: 1712 3153.6564 4033.0061 5627.9604 13.1563 -109676.0488 4533.0002 0.0000 0.0000 0.0000 -92315.2694 0.0000 -92315.2694 -92315.2694 0.0000 -4272.9939 -4279.7441 369451.9076 -4272.9939 -4279.7441 PRESSURE: 1713 -4372.08 -58.485 -85.4291 -58.485 -4465.49 66.4519 -85.4291 66.4519 -3947.79 GPRESSURE: 1713 -4394.45 -60.7079 -82.7078 -54.8767 -4471.5 69.268 -88.7669 64.4783 -3971.57 ENERGY: 1713 3154.7454 4026.5248 5627.7531 13.1925 -109671.5608 4536.1691 0.0000 0.0000 0.0000 -92313.1759 0.0000 -92313.1759 -92313.1759 0.0000 -4261.7864 -4279.1733 369451.9076 -4261.7864 -4279.1733 LINE MINIMIZER BRACKET: DX 0.000431675 0.00086335 DU -2.607 2.09356 DUDX -8895.61 -3219.44 8166.02 PRESSURE: 1714 -4377.68 -56.9103 -89.8821 -56.9103 -4476.14 64.4501 -89.8821 64.4501 -3954.26 GPRESSURE: 1714 -4391.99 -61.1711 -90.8023 -55.3334 -4476.56 69.9707 -95.7096 63.1492 -3970.02 ENERGY: 1714 3153.2573 4030.9265 5627.8907 13.1615 -109674.7362 4533.8502 0.0000 0.0000 0.0000 -92315.6499 0.0000 -92315.6499 -92315.6499 0.0000 -4269.3597 -4279.5224 369451.9076 -4269.3597 -4279.5224 LINE MINIMIZER BRACKET: DX 0.000246219 0.000617131 DU -0.380521 2.47409 DUDX -3219.44 22.5215 8166.02 PRESSURE: 1715 -4377.95 -56.846 -90.0662 -56.846 -4476.59 64.3669 -90.0662 64.3669 -3954.54 GPRESSURE: 1715 -4391.91 -61.1875 -91.1309 -55.3504 -4476.75 69.9951 -95.993 63.0921 -3969.94 ENERGY: 1715 3153.2718 4031.1262 5627.8973 13.1608 -109674.8549 4533.7633 0.0000 0.0000 0.0000 -92315.6356 0.0000 -92315.6356 -92315.6356 0.0000 -4269.6954 -4279.5305 369451.9076 -4269.6954 -4279.5305 LINE MINIMIZER BRACKET: DX 2.46219e-05 0.000617131 DU -0.0143707 2.47409 DUDX -301.831 22.5215 8166.02 PRESSURE: 1716 -4377.7 -56.9037 -89.8998 -56.9037 -4476.19 64.4406 -89.8998 64.4406 -3954.29 GPRESSURE: 1716 -4391.98 -61.1725 -90.8342 -55.3349 -4476.58 69.9717 -95.7375 63.142 -3970.01 ENERGY: 1716 3153.2585 4030.9464 5627.8913 13.1614 -109674.7492 4533.8415 0.0000 0.0000 0.0000 -92315.6500 0.0000 -92315.6500 -92315.6500 0.0000 -4269.3943 -4279.5241 369451.9076 -4269.3943 -4279.5241 LINE MINIMIZER BRACKET: DX 2.21597e-05 2.46219e-06 DU -0.0144108 4.01618e-05 DUDX -301.831 -9.89399 22.5215 LINE MINIMIZER REDUCING GRADIENT FROM 14205.4 TO 14.2054 PRESSURE: 1717 -4380.12 -56.2179 -92.4203 -56.2179 -4474.95 67.2195 -92.4203 67.2195 -3958.93 GPRESSURE: 1717 -4387.3 -58.8548 -91.341 -53.0414 -4475.23 70.0503 -96.4588 64.5047 -3967.81 ENERGY: 1717 3154.4975 4026.7503 5627.7201 13.1451 -109678.2522 4535.5366 0.0000 0.0000 0.0000 -92320.6026 0.0000 -92320.6026 -92320.6026 0.0000 -4271.3328 -4276.7774 369451.9076 -4271.3328 -4276.7774 PRESSURE: 1718 -4383.55 -55.5173 -94.8773 -55.5173 -4474.69 69.967 -94.8773 69.967 -3964.75 GPRESSURE: 1718 -4382.78 -56.5022 -91.7948 -50.7155 -4473.95 70.0935 -97.1187 65.8338 -3965.87 ENERGY: 1718 3157.1598 4023.0797 5627.5649 13.1394 -109681.8848 4537.3561 0.0000 0.0000 0.0000 -92323.5849 0.0000 -92323.5849 -92323.5849 0.0000 -4274.3297 -4274.1999 369451.9076 -4274.3297 -4274.1999 PRESSURE: 1719 -4392.92 -54.2245 -99.7053 -54.2245 -4476.94 75.4791 -99.7053 75.4791 -3979.17 GPRESSURE: 1719 -4373.69 -51.8394 -92.6522 -46.1077 -4471.41 70.1825 -98.3895 68.4812 -3962.12 ENERGY: 1719 3166.7615 4017.3159 5627.3027 13.1597 -109689.0840 4541.3838 0.0000 0.0000 0.0000 -92323.1604 0.0000 -92323.1604 -92323.1604 0.0000 -4283.0093 -4269.0729 369451.9076 -4283.0093 -4269.0729 LINE MINIMIZER BRACKET: DX 0.000423296 0.000846591 DU -2.98231 0.424519 DUDX -9308.71 -4401.63 5452.9 PRESSURE: 1720 -4387.27 -54.9504 -97.0311 -54.9504 -4475.3 72.4466 -97.0311 72.4466 -3970.74 GPRESSURE: 1720 -4378.64 -54.4341 -92.1617 -48.6716 -4472.85 70.1405 -97.6695 67.0304 -3964.16 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1720 3160.7636 4020.2323 5627.4393 13.1433 -109685.1143 4539.0986 0.0000 0.0000 0.0000 -92324.4372 0.0000 -92324.4372 -92324.4372 0.0000 -4277.7705 -4271.8838 369451.9076 -4277.7705 -4271.8838 LINE MINIMIZER BRACKET: DX 0.000380005 0.000466587 DU -0.852279 1.2768 DUDX -4401.63 14.355 5452.9 PRESSURE: 1721 -4386.84 -55.0003 -96.8093 -55.0003 -4475.18 72.189 -96.8093 72.189 -3970.13 GPRESSURE: 1721 -4379.02 -54.6356 -92.1167 -48.8692 -4472.94 70.1265 -97.6074 66.8999 -3964.35 ENERGY: 1721 3160.3515 4020.4979 5627.4513 13.1425 -109684.7825 4538.9196 0.0000 0.0000 0.0000 -92324.4196 0.0000 -92324.4196 -92324.4196 0.0000 -4277.3839 -4272.1040 369451.9076 -4277.3839 -4272.1040 LINE MINIMIZER BRACKET: DX 3.80005e-05 0.000466587 DU -0.0175945 1.2768 DUDX -427.948 14.355 5452.9 PRESSURE: 1722 -4387.23 -54.9611 -97.0099 -54.9611 -4475.28 72.4213 -97.0099 72.4213 -3970.67 GPRESSURE: 1722 -4378.68 -54.4596 -92.1578 -48.6968 -4472.86 70.1401 -97.6642 67.0181 -3964.17 ENERGY: 1722 3160.7219 4020.2587 5627.4405 13.1432 -109685.0809 4539.0807 0.0000 0.0000 0.0000 -92324.4360 0.0000 -92324.4360 -92324.4360 0.0000 -4277.7313 -4271.9054 369451.9076 -4277.7313 -4271.9054 LINE MINIMIZER BRACKET: DX 3.80005e-06 0.000466587 DU -0.00122267 1.2768 DUDX -29.8513 14.355 5452.9 PRESSURE: 1723 -4387.27 -54.9505 -97.0293 -54.9505 -4475.3 72.4449 -97.0293 72.4449 -3970.74 GPRESSURE: 1723 -4378.65 -54.4356 -92.1617 -48.6731 -4472.86 70.1412 -97.6694 67.03 -3964.16 ENERGY: 1723 3160.7594 4020.2349 5627.4394 13.1433 -109685.1117 4539.0968 0.0000 0.0000 0.0000 -92324.4379 0.0000 -92324.4379 -92324.4379 0.0000 -4277.7673 -4271.8867 369451.9076 -4277.7673 -4271.8867 LINE MINIMIZER BRACKET: DX 3.42004e-06 3.80005e-07 DU -0.00186142 0.000638757 DUDX -29.8513 9.93213 14.355 LINE MINIMIZER REDUCING GRADIENT FROM 14860.8 TO 14.8608 PRESSURE: 1724 -4404.44 -55.9832 -95.365 -55.9832 -4485.36 69.7368 -95.365 69.7368 -3984.05 GPRESSURE: 1724 -4383.08 -54.9309 -91.2071 -49.6614 -4474.42 68.2753 -96.4677 66.0432 -3963.88 ENERGY: 1724 3164.0246 4019.3064 5627.3039 13.1102 -109694.0636 4541.0934 0.0000 0.0000 0.0000 -92329.2250 0.0000 -92329.2250 -92329.2250 0.0000 -4291.2817 -4273.7945 369451.9076 -4291.2817 -4273.7945 PRESSURE: 1725 -4422.52 -56.9688 -93.6187 -56.9688 -4496.38 67.0383 -93.6187 67.0383 -3998.41 GPRESSURE: 1725 -4387.53 -55.404 -90.1782 -50.6338 -4475.95 66.4103 -95.1964 65.0434 -3963.72 ENERGY: 1725 3168.9982 4018.9649 5627.1935 13.0948 -109702.9939 4543.2274 0.0000 0.0000 0.0000 -92331.5153 0.0000 -92331.5153 -92331.5153 0.0000 -4305.7693 -4275.7347 369451.9076 -4305.7693 -4275.7347 PRESSURE: 1726 -4461.95 -58.6761 -90.0224 -58.6761 -4521.9 61.6635 -90.0224 61.6635 -4030.22 GPRESSURE: 1726 -4396.95 -56.1643 -88.0437 -52.3928 -4479.54 62.6681 -92.5781 63.0141 -3963.76 ENERGY: 1726 3184.0795 4020.0428 5627.0475 13.1172 -109721.1519 4547.9277 0.0000 0.0000 0.0000 -92328.9372 0.0000 -92328.9372 -92328.9372 0.0000 -4338.0253 -4280.0824 369451.9076 -4338.0253 -4280.0824 LINE MINIMIZER BRACKET: DX 0.000405256 0.000810513 DU -2.29028 2.5781 DUDX -8818.79 -2761.23 9409.08 PRESSURE: 1727 -4431.29 -57.4104 -92.772 -57.4104 -4501.94 65.793 -92.772 65.793 -4005.45 GPRESSURE: 1727 -4389.65 -55.6136 -89.669 -51.0795 -4476.78 65.5494 -94.574 64.5825 -3963.71 ENERGY: 1727 3171.8913 4019.0060 5627.1506 13.0936 -109707.1976 4544.2671 0.0000 0.0000 0.0000 -92331.7890 0.0000 -92331.7890 -92331.7890 0.0000 -4312.8956 -4276.7110 369451.9076 -4312.8956 -4276.7110 LINE MINIMIZER BRACKET: DX 0.00018832 0.000622193 DU -0.273666 2.85176 DUDX -2761.23 59.6677 9409.08 PRESSURE: 1728 -4430.42 -57.3677 -92.85 -57.3677 -4501.38 65.9199 -92.85 65.9199 -4004.72 GPRESSURE: 1728 -4389.45 -55.5955 -89.7144 -51.0357 -4476.7 65.6394 -94.6289 64.6312 -3963.7 ENERGY: 1728 3171.5854 4018.9961 5627.1547 13.0936 -109706.7791 4544.1617 0.0000 0.0000 0.0000 -92331.7877 0.0000 -92331.7877 -92331.7877 0.0000 -4312.1754 -4276.6151 369451.9076 -4312.1754 -4276.6151 LINE MINIMIZER BRACKET: DX 1.8832e-05 0.000622193 DU -0.00127321 2.85176 DUDX -222.652 59.6677 9409.08 PRESSURE: 1729 -4431.09 -57.3997 -92.7878 -57.3997 -4501.81 65.821 -92.7878 65.821 -4005.28 GPRESSURE: 1729 -4389.6 -55.609 -89.677 -51.0685 -4476.76 65.5687 -94.5843 64.5924 -3963.71 ENERGY: 1729 3171.8193 4019.0035 5627.1516 13.0936 -109707.1006 4544.2424 0.0000 0.0000 0.0000 -92331.7902 0.0000 -92331.7902 -92331.7902 0.0000 -4312.7277 -4276.6895 369451.9076 -4312.7277 -4276.6895 LINE MINIMIZER BRACKET: DX 1.44177e-05 4.41424e-06 DU -0.00254759 0.00127438 DUDX -222.652 -6.51584 59.6677 LINE MINIMIZER REDUCING GRADIENT FROM 11764.2 TO 11.7642 PRESSURE: 1730 -4424.03 -55.7884 -92.8489 -55.7884 -4499.2 64.7701 -92.8489 64.7701 -4003.78 GPRESSURE: 1730 -4387.06 -54.5315 -88.7398 -50.8209 -4475.29 64.2264 -94.2976 65.0261 -3964.34 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1730 3169.9196 4019.2251 5627.0308 13.1079 -109711.3998 4545.9300 0.0000 0.0000 0.0000 -92336.1864 0.0000 -92336.1864 -92336.1864 0.0000 -4309.0055 -4275.5625 369451.9076 -4309.0055 -4275.5625 PRESSURE: 1731 -4417.63 -54.1965 -92.8522 -54.1965 -4497.33 63.7471 -92.8522 63.7471 -4003.01 GPRESSURE: 1731 -4384.44 -53.4553 -87.7447 -50.5781 -4473.77 62.9115 -93.9596 65.4846 -3964.93 ENERGY: 1731 3169.3364 4019.8369 5626.9301 13.1344 -109715.6269 4547.7302 0.0000 0.0000 0.0000 -92338.6588 0.0000 -92338.6588 -92338.6588 0.0000 -4305.9884 -4274.3821 369451.9076 -4305.9884 -4274.3821 PRESSURE: 1732 -4407.24 -51.082 -92.7378 -51.082 -4495.85 61.7442 -92.7378 61.7442 -4004.02 GPRESSURE: 1732 -4379.44 -51.3179 -85.6465 -50.1133 -4470.67 60.324 -93.2037 66.4255 -3966.35 ENERGY: 1732 3172.1173 4022.2329 5626.7892 13.2235 -109724.1627 4551.6829 0.0000 0.0000 0.0000 -92338.1169 0.0000 -92338.1169 -92338.1169 0.0000 -4302.3685 -4272.1538 369451.9076 -4302.3685 -4272.1538 LINE MINIMIZER BRACKET: DX 0.000445642 0.000891284 DU -2.47237 0.541922 DUDX -7642.05 -3514 4765.49 PRESSURE: 1733 -4412.91 -52.843 -92.7704 -52.843 -4496.36 62.9337 -92.7704 62.9337 -4003.06 GPRESSURE: 1733 -4382.38 -52.5238 -86.8166 -50.3607 -4472.5 61.8523 -93.5963 65.9303 -3965.53 ENERGY: 1733 3169.8783 4020.6669 5626.8602 13.1665 -109719.3078 4549.3564 0.0000 0.0000 0.0000 -92339.3795 0.0000 -92339.3795 -92339.3795 0.0000 -4304.1114 -4273.4707 369451.9076 -4304.1114 -4273.4707 LINE MINIMIZER BRACKET: DX 0.000379907 0.000511377 DU -0.720655 1.26258 DUDX -3514 11.2403 4765.49 LINE MINIMIZER REDUCING GRADIENT FROM 13049.8 TO 13.0498 PRESSURE: 1734 -4406.94 -55.026 -93.5888 -55.026 -4487.29 64.2915 -93.5888 64.2915 -3989.36 GPRESSURE: 1734 -4388.07 -55.2819 -89.3716 -53.3009 -4474.02 62.9351 -95.9825 68.0273 -3964.96 ENERGY: 1734 3165.1452 4022.2280 5626.6829 13.1843 -109721.8959 4550.8593 0.0000 0.0000 0.0000 -92343.7962 0.0000 -92343.7962 -92343.7962 0.0000 -4294.5281 -4275.6833 369451.9076 -4294.5281 -4275.6833 PRESSURE: 1735 -4401.95 -57.2372 -94.3103 -57.2372 -4479.08 65.6443 -94.3103 65.6443 -3976.56 GPRESSURE: 1735 -4393.97 -58.0445 -91.8281 -56.2536 -4475.61 64.0117 -98.2599 70.1153 -3964.47 ENERGY: 1735 3161.6360 4024.2195 5626.5218 13.2071 -109724.5653 4552.4834 0.0000 0.0000 0.0000 -92346.4975 0.0000 -92346.4975 -92346.4975 0.0000 -4285.8632 -4278.0121 369451.9076 -4285.8632 -4278.0121 PRESSURE: 1736 -4394.45 -61.7422 -95.8058 -61.7422 -4465.21 68.3394 -95.8058 68.3394 -3953.81 GPRESSURE: 1736 -4405.91 -63.5938 -96.7405 -62.1872 -4478.92 66.1395 -102.849 74.2495 -3963.84 ENERGY: 1736 3158.2848 4029.4946 5626.2490 13.2678 -109730.0357 4556.1101 0.0000 0.0000 0.0000 -92346.6295 0.0000 -92346.6295 -92346.6295 0.0000 -4271.1572 -4282.8888 369451.9076 -4271.1572 -4282.8888 PRESSURE: 1737 -4389.49 -71.2052 -98.3896 -71.2052 -4446.38 73.8645 -98.3896 73.8645 -3918.6 GPRESSURE: 1737 -4430.42 -74.8646 -106.056 -74.263 -4484.81 70.4494 -111.577 82.5448 -3962.96 ENERGY: 1737 3166.2379 4045.2177 5625.9028 13.4495 -109740.8927 4565.0099 0.0000 0.0000 0.0000 -92325.0749 0.0000 -92325.0749 -92325.0749 0.0000 -4251.4895 -4292.7299 369451.9076 -4251.4895 -4292.7299 LINE MINIMIZER BRACKET: DX 0.000820458 0.00164092 DU -0.131902 21.5546 DUDX -4357.37 4362.68 21946.1 PRESSURE: 1738 -4397.58 -59.5444 -95.1112 -59.5444 -4471.53 67.0276 -95.1112 67.0276 -3964.35 GPRESSURE: 1738 -4400.05 -60.9063 -94.4047 -59.3111 -4477.36 65.1078 -100.665 72.2488 -3964.11 ENERGY: 1738 3159.2907 4026.7357 5626.3723 13.2360 -109727.3821 4554.2967 0.0000 0.0000 0.0000 -92347.4507 0.0000 -92347.4507 -92347.4507 0.0000 -4277.8200 -4280.5065 369451.9076 -4277.8200 -4280.5065 LINE MINIMIZER BRACKET: DX 0.000424809 0.000395649 DU -0.953174 0.821272 DUDX -4357.37 153.444 4362.68 PRESSURE: 1739 -4398.01 -59.3148 -95.0307 -59.3148 -4472.26 66.8842 -95.0307 66.8842 -3965.53 GPRESSURE: 1739 -4399.47 -60.6216 -94.1472 -59.0081 -4477.2 64.9952 -100.424 72.0317 -3964.15 ENERGY: 1739 3159.4662 4026.4633 5626.3865 13.2329 -109727.1169 4554.1093 0.0000 0.0000 0.0000 -92347.4588 0.0000 -92347.4588 -92347.4588 0.0000 -4278.6017 -4280.2738 369451.9076 -4278.6017 -4280.2738 LINE MINIMIZER BRACKET: DX 0.000382328 4.24809e-05 DU -0.961295 0.00812093 DUDX -4357.37 -298.186 153.444 PRESSURE: 1740 -4397.88 -59.3839 -95.0559 -59.3839 -4472.04 66.9282 -95.0559 66.9282 -3965.17 GPRESSURE: 1740 -4399.65 -60.7076 -94.2264 -59.0999 -4477.25 65.0294 -100.498 72.0986 -3964.14 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1740 3159.4113 4026.5458 5626.3822 13.2338 -109727.1987 4554.1662 0.0000 0.0000 0.0000 -92347.4593 0.0000 -92347.4593 -92347.4593 0.0000 -4278.3636 -4280.3457 369451.9076 -4278.3636 -4280.3457 LINE MINIMIZER BRACKET: DX 1.29428e-05 2.95381e-05 DU -0.000499044 0.00861998 DUDX -298.186 -160.607 153.444 PRESSURE: 1741 -4397.82 -59.4163 -95.0597 -59.4163 -4471.95 66.9431 -95.0597 66.9431 -3965.02 GPRESSURE: 1741 -4399.72 -60.7468 -94.2528 -59.1415 -4477.27 65.0404 -100.522 72.122 -3964.13 ENERGY: 1741 3159.3895 4026.5793 5626.3804 13.2342 -109727.2289 4554.1893 0.0000 0.0000 0.0000 -92347.4561 0.0000 -92347.4561 -92347.4561 0.0000 -4278.2643 -4280.3717 369451.9076 -4278.2643 -4280.3717 LINE MINIMIZER BRACKET: DX 1.29428e-05 5.24278e-06 DU -0.000499044 0.00321728 DUDX -298.186 -160.607 -104.881 PRESSURE: 1742 -4397.88 -59.3839 -95.0559 -59.3839 -4472.04 66.9282 -95.0559 66.9282 -3965.17 GPRESSURE: 1742 -4399.65 -60.7076 -94.2264 -59.0999 -4477.25 65.0294 -100.498 72.0986 -3964.14 ENERGY: 1742 3159.4113 4026.5458 5626.3822 13.2338 -109727.1986 4554.1662 0.0000 0.0000 0.0000 -92347.4593 0.0000 -92347.4593 -92347.4593 0.0000 -4278.3636 -4280.3457 369451.9076 -4278.3636 -4280.3457 LINE MINIMIZER REDUCING GRADIENT FROM 15020.7 TO 15.0207 PRESSURE: 1743 -4381.11 -58.4555 -86.3112 -58.4555 -4447.76 59.2228 -86.3112 59.2228 -3948.87 GPRESSURE: 1743 -4389.95 -59.9746 -91.3232 -58.9002 -4461.83 58.1135 -94.9753 65.5161 -3962.75 ENERGY: 1743 3156.1040 4032.6368 5626.0475 13.1333 -109739.1348 4557.0431 0.0000 0.0000 0.0000 -92354.1701 0.0000 -92354.1701 -92354.1701 0.0000 -4259.2470 -4271.5070 369451.9076 -4259.2470 -4271.5070 PRESSURE: 1744 -4368.48 -57.685 -77.4938 -57.685 -4427.31 51.6047 -77.4938 51.6047 -3936.68 GPRESSURE: 1744 -4380.75 -59.2945 -88.3533 -58.7525 -4446.45 51.2748 -89.4137 58.9866 -3961.75 ENERGY: 1744 3159.4661 4040.9375 5625.7932 13.0820 -109751.1163 4560.4795 0.0000 0.0000 0.0000 -92351.3580 0.0000 -92351.3580 -92351.3580 0.0000 -4244.1573 -4262.9811 369451.9076 -4244.1573 -4262.9811 LINE MINIMIZER BRACKET: DX 0.000759453 0.000759453 DU -6.71082 2.81215 DUDX -15020.7 -2526.95 9988.38 PRESSURE: 1745 -4378.27 -58.2517 -84.5568 -58.2517 -4443.34 57.6906 -84.5568 57.6906 -3946.06 GPRESSURE: 1745 -4388.09 -59.7984 -90.7549 -58.8294 -4458.74 56.7441 -93.876 64.2069 -3962.51 ENERGY: 1745 3156.2472 4034.1417 5625.9894 13.1189 -109741.5877 4557.6937 0.0000 0.0000 0.0000 -92354.3969 0.0000 -92354.3969 -92354.3969 0.0000 -4255.8899 -4269.7822 369451.9076 -4255.8899 -4269.7822 LINE MINIMIZER BRACKET: DX 0.000154026 0.000605428 DU -0.226716 3.03887 DUDX -2526.95 9.16907 9988.38 LINE MINIMIZER REDUCING GRADIENT FROM 12533.6 TO 12.5336 PRESSURE: 1746 -4387.14 -57.6594 -83.0581 -57.6594 -4449.64 60.0616 -83.0581 60.0616 -3950.88 GPRESSURE: 1746 -4392.92 -59.1198 -88.2925 -59.5916 -4459.65 58.2596 -90.8001 66.0845 -3965.21 ENERGY: 1746 3157.0571 4037.0567 5625.8854 13.1041 -109750.8530 4559.2377 0.0000 0.0000 0.0000 -92358.5121 0.0000 -92358.5121 -92358.5121 0.0000 -4262.5543 -4272.5948 369451.9076 -4262.5543 -4272.5948 PRESSURE: 1747 -4396.96 -57.067 -81.5621 -57.067 -4456.84 62.387 -81.5621 62.387 -3956.53 GPRESSURE: 1747 -4397.9 -58.4396 -85.8403 -60.3554 -4460.63 59.7548 -87.7406 67.9369 -3967.95 ENERGY: 1747 3159.1941 4040.4573 5625.7983 13.1030 -109760.1577 4560.8858 0.0000 0.0000 0.0000 -92360.7193 0.0000 -92360.7193 -92360.7193 0.0000 -4270.1098 -4275.4927 369451.9076 -4270.1098 -4275.4927 PRESSURE: 1748 -4419.24 -55.983 -78.4413 -55.983 -4473.9 66.8385 -78.4413 66.8385 -3970.53 GPRESSURE: 1748 -4408.1 -57.1772 -80.8291 -61.9651 -4462.77 62.6264 -81.5551 71.5308 -3973.71 ENERGY: 1748 3167.4522 4048.7152 5625.6745 13.1418 -109778.8883 4564.5021 0.0000 0.0000 0.0000 -92359.4025 0.0000 -92359.4025 -92359.4025 0.0000 -4287.8902 -4281.5257 369451.9076 -4287.8902 -4281.5257 LINE MINIMIZER BRACKET: DX 0.000406748 0.000813496 DU -2.20722 1.31677 DUDX -7791.1 -3043.44 6471.22 PRESSURE: 1749 -4403.9 -56.7156 -80.539 -56.7156 -4462.1 63.8324 -80.539 63.8324 -3960.8 GPRESSURE: 1749 -4401.25 -58.0305 -84.1985 -60.8834 -4461.39 60.6708 -85.7104 69.0882 -3969.87 ENERGY: 1749 3161.3054 4042.9392 5625.7505 13.1096 -109766.3281 4562.0187 0.0000 0.0000 0.0000 -92361.2046 0.0000 -92361.2046 -92361.2046 0.0000 -4275.6004 -4277.5058 369451.9076 -4275.6004 -4277.5058 LINE MINIMIZER BRACKET: DX 0.000265527 0.000547969 DU -0.48537 1.80214 DUDX -3043.44 58.7875 6471.22 PRESSURE: 1750 -4403.22 -56.7521 -80.6531 -56.7521 -4461.59 63.6872 -80.6531 63.6872 -3960.36 GPRESSURE: 1750 -4400.94 -58.0727 -84.3746 -60.8321 -4461.34 60.5787 -85.9244 68.9714 -3969.68 TIMING: 1750 CPU: 20.1864, 0.0110177/step Wall: 20.1864, 0.0110177/step, 0.00688605 hours remaining, 3762.484375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1750 3161.0688 4042.6817 5625.7549 13.1087 -109765.7298 4561.9034 0.0000 0.0000 0.0000 -92361.2123 0.0000 -92361.2123 -92361.2123 0.0000 -4275.0547 -4277.3231 369451.9076 -4275.0547 -4277.3231 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1750 LINE MINIMIZER BRACKET: DX 0.000238975 2.65527e-05 DU -0.492989 0.00761904 DUDX -3043.44 -251.421 58.7875 WRITING COORDINATES TO DCD FILE AT STEP 1750 WRITING COORDINATES TO RESTART FILE AT STEP 1750 FINISHED WRITING RESTART COORDINATES The last position output (seq=1750) takes 0.006 seconds, 3762.484 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 1750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1751 -4403.38 -56.7436 -80.6292 -56.7436 -4461.72 63.7185 -80.6292 63.7185 -3960.46 GPRESSURE: 1751 -4401.02 -58.0631 -84.3367 -60.8444 -4461.36 60.5975 -85.8768 68.9965 -3969.73 ENERGY: 1751 3161.1236 4042.7417 5625.7539 13.1089 -109765.8751 4561.9303 0.0000 0.0000 0.0000 -92361.2168 0.0000 -92361.2168 -92361.2168 0.0000 -4275.1877 -4277.3717 369451.9076 -4275.1877 -4277.3717 LINE MINIMIZER BRACKET: DX 6.20023e-06 2.03525e-05 DU -0.00451708 0.0121361 DUDX -251.421 -179.027 58.7875 PRESSURE: 1752 -4403.43 -56.7436 -80.6156 -56.7436 -4461.74 63.7345 -80.6156 63.7345 -3960.5 GPRESSURE: 1752 -4401.04 -58.0629 -84.3177 -60.8521 -4461.35 60.6087 -85.8543 69.0099 -3969.74 ENERGY: 1752 3161.1444 4042.7644 5625.7535 13.1090 -109765.9168 4561.9405 0.0000 0.0000 0.0000 -92361.2050 0.0000 -92361.2050 -92361.2050 0.0000 -4275.2241 -4277.3761 369451.9076 -4275.2241 -4277.3761 LINE MINIMIZER BRACKET: DX 6.20023e-06 2.34976e-06 DU -0.00451708 0.0117406 DUDX -251.421 -179.027 -151.52 PRESSURE: 1753 -4403.38 -56.7436 -80.6292 -56.7436 -4461.72 63.7185 -80.6292 63.7185 -3960.46 GPRESSURE: 1753 -4401.02 -58.0631 -84.3367 -60.8444 -4461.36 60.5975 -85.8768 68.9965 -3969.73 ENERGY: 1753 3161.1236 4042.7417 5625.7539 13.1089 -109765.8751 4561.9303 0.0000 0.0000 0.0000 -92361.2168 0.0000 -92361.2168 -92361.2168 0.0000 -4275.1877 -4277.3717 369451.9076 -4275.1877 -4277.3717 LINE MINIMIZER REDUCING GRADIENT FROM 9655.49 TO 9.65549 PRESSURE: 1754 -4399.47 -55.9282 -82.219 -55.9282 -4461.53 61.7513 -82.219 61.7513 -3957.95 GPRESSURE: 1754 -4398.52 -55.8775 -84.874 -60.1182 -4459.68 58.8195 -85.8169 68.0051 -3968.03 ENERGY: 1754 3159.8594 4042.6651 5625.5876 13.1065 -109768.6373 4562.5974 0.0000 0.0000 0.0000 -92364.8214 0.0000 -92364.8214 -92364.8214 0.0000 -4272.9810 -4275.4067 369451.9076 -4272.9810 -4275.4067 PRESSURE: 1755 -4396.32 -55.1845 -83.8054 -55.1845 -4462.16 59.8126 -83.8054 59.8126 -3956.33 GPRESSURE: 1755 -4396.2 -53.7394 -85.3973 -59.4351 -4458.18 57.0966 -85.749 67.0674 -3966.6 ENERGY: 1755 3159.5843 4042.9357 5625.4358 13.1086 -109771.5749 4563.3349 0.0000 0.0000 0.0000 -92367.1756 0.0000 -92367.1756 -92367.1756 0.0000 -4271.6020 -4273.6605 369451.9076 -4271.6020 -4273.6605 PRESSURE: 1756 -4391.61 -53.6344 -86.8104 -53.6344 -4465.25 55.662 -86.8104 55.662 -3954.76 GPRESSURE: 1756 -4391.37 -49.3249 -86.2525 -57.9247 -4455.13 53.4585 -85.44 64.9798 -3963.58 ENERGY: 1756 3162.0118 4044.5162 5625.1750 13.1268 -109777.2247 4565.0241 0.0000 0.0000 0.0000 -92367.3708 0.0000 -92367.3708 -92367.3708 0.0000 -4270.5395 -4270.0275 369451.9076 -4270.5395 -4270.0275 PRESSURE: 1757 -4390.1 -50.8728 -92.6959 -50.8728 -4479.87 46.9643 -92.6959 46.9643 -3959.29 GPRESSURE: 1757 -4382.58 -40.5222 -87.7203 -54.9027 -4449.86 46.1475 -84.6631 60.7118 -3957.83 ENERGY: 1757 3178.8578 4051.8227 5624.8226 13.2180 -109788.8031 4569.2796 0.0000 0.0000 0.0000 -92350.8023 0.0000 -92350.8023 -92350.8023 0.0000 -4276.4201 -4263.4214 369451.9076 -4276.4201 -4263.4214 LINE MINIMIZER BRACKET: DX 0.000904654 0.00180931 DU -0.195164 16.5684 DUDX -3410.01 2860.83 15488.1 PRESSURE: 1758 -4393.49 -54.2945 -85.4599 -54.2945 -4463.54 57.6379 -85.4599 57.6379 -3955.16 GPRESSURE: 1758 -4393.6 -51.3286 -85.9029 -58.5818 -4456.59 55.1834 -85.6309 65.984 -3964.97 ENERGY: 1758 3160.3884 4043.6091 5625.2892 13.1161 -109774.6129 4564.2030 0.0000 0.0000 0.0000 -92368.0072 0.0000 -92368.0072 -92368.0072 0.0000 -4270.7290 -4271.7177 369451.9076 -4270.7290 -4271.7177 LINE MINIMIZER BRACKET: DX 0.000484045 0.000420609 DU -0.831542 0.636378 DUDX -3410.01 -57.8724 2860.83 PRESSURE: 1759 -4393.26 -54.2293 -85.5965 -54.2293 -4463.68 57.4447 -85.5965 57.4447 -3955.08 GPRESSURE: 1759 -4393.37 -51.1303 -85.9389 -58.5178 -4456.43 55.0135 -85.6126 65.8876 -3964.81 ENERGY: 1759 3160.5120 4043.6864 5625.2772 13.1170 -109774.8632 4564.2823 0.0000 0.0000 0.0000 -92367.9884 0.0000 -92367.9884 -92367.9884 0.0000 -4270.6738 -4271.5365 369451.9076 -4270.6738 -4271.5365 LINE MINIMIZER BRACKET: DX 0.000484045 4.20609e-05 DU -0.831542 0.0187246 DUDX -3410.01 -57.8724 233.641 PRESSURE: 1760 -4393.46 -54.2881 -85.4756 -54.2881 -4463.56 57.6171 -85.4756 57.6171 -3955.16 GPRESSURE: 1760 -4393.57 -51.3096 -85.9085 -58.5757 -4456.58 55.165 -85.6311 65.9726 -3964.95 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1760 3160.4004 4043.6167 5625.2880 13.1162 -109774.6409 4564.2109 0.0000 0.0000 0.0000 -92368.0089 0.0000 -92368.0089 -92368.0089 0.0000 -4270.7264 -4271.7024 369451.9076 -4270.7264 -4271.7024 LINE MINIMIZER BRACKET: DX 4.20609e-06 3.78548e-05 DU -0.00171235 0.0204369 DUDX -57.8724 -28.6822 233.641 PRESSURE: 1761 -4393.45 -54.2836 -85.486 -54.2836 -4463.58 57.6025 -85.486 57.6025 -3955.15 GPRESSURE: 1761 -4393.56 -51.2931 -85.9101 -58.5715 -4456.57 55.1523 -85.6275 65.9664 -3964.94 ENERGY: 1761 3160.4112 4043.6236 5625.2869 13.1163 -109774.6671 4564.2180 0.0000 0.0000 0.0000 -92368.0112 0.0000 -92368.0112 -92368.0112 0.0000 -4270.7250 -4271.6899 369451.9076 -4270.7250 -4271.6899 LINE MINIMIZER BRACKET: DX 3.78548e-06 3.40694e-05 DU -0.00229661 0.0227336 DUDX -28.6822 -2.44987 233.641 LINE MINIMIZER REDUCING GRADIENT FROM 11756.8 TO 11.7568 PRESSURE: 1762 -4382.63 -64.3623 -81.5734 -64.3623 -4456.33 59.6315 -81.5734 59.6315 -3950.17 GPRESSURE: 1762 -4392.21 -58.2014 -85.3672 -65.5384 -4457.87 58.0226 -83.8827 67.6402 -3964.08 ENERGY: 1762 3156.7134 4039.5771 5625.0147 12.9978 -109774.2030 4565.5331 0.0000 0.0000 0.0000 -92374.3669 0.0000 -92374.3669 -92374.3669 0.0000 -4263.0448 -4271.3876 369451.9076 -4263.0448 -4271.3876 PRESSURE: 1763 -4374.81 -74.4287 -77.7428 -74.4287 -4452.12 61.6211 -77.7428 61.6211 -3948.16 GPRESSURE: 1763 -4391.06 -65.0079 -84.8679 -72.3955 -4459.44 60.9765 -82.1959 69.3643 -3963.34 ENERGY: 1763 3157.0126 4036.9749 5624.8338 12.9166 -109773.7654 4567.1890 0.0000 0.0000 0.0000 -92374.8385 0.0000 -92374.8385 -92374.8385 0.0000 -4258.3658 -4271.2806 369451.9076 -4258.3658 -4271.2806 PRESSURE: 1764 -4368.35 -94.991 -70.0576 -94.991 -4452.9 65.2045 -70.0576 65.2045 -3953.75 GPRESSURE: 1764 -4389.52 -78.7873 -83.7234 -86.2685 -4463.46 66.8667 -78.7686 72.6916 -3962.91 ENERGY: 1764 3169.6984 4036.0907 5624.7415 12.8658 -109773.2956 4571.5568 0.0000 0.0000 0.0000 -92358.3424 0.0000 -92358.3424 -92358.3424 0.0000 -4258.3349 -4271.9632 369451.9076 -4258.3349 -4271.9632 LINE MINIMIZER BRACKET: DX 0.000789513 0.00157903 DU -0.47164 16.4962 DUDX -4378.15 3031.84 17971.7 PRESSURE: 1765 -4377.75 -70.1985 -79.3181 -70.1985 -4453.54 60.7985 -79.3181 60.7985 -3948.64 GPRESSURE: 1765 -4391.55 -62.1543 -85.0572 -69.518 -4458.79 59.736 -82.8793 68.6406 -3963.63 ENERGY: 1765 3156.4002 4037.8864 5624.8983 12.9460 -109773.9653 4566.4554 0.0000 0.0000 0.0000 -92375.3791 0.0000 -92375.3791 -92375.3791 0.0000 -4259.9767 -4271.3231 369451.9076 -4259.9767 -4271.3231 LINE MINIMIZER BRACKET: DX 0.000459734 0.000329778 DU -1.0122 0.540559 DUDX -4378.15 -67.5857 3031.84 PRESSURE: 1766 -4377.44 -70.6203 -79.1699 -70.6203 -4453.38 60.8807 -79.1699 60.8807 -3948.56 GPRESSURE: 1766 -4391.52 -62.4388 -85.0487 -69.8049 -4458.85 59.8598 -82.8211 68.7125 -3963.59 ENERGY: 1766 3156.4299 4037.7839 5624.8912 12.9427 -109773.9473 4566.5260 0.0000 0.0000 0.0000 -92375.3735 0.0000 -92375.3735 -92375.3735 0.0000 -4259.7944 -4271.3204 369451.9076 -4259.7944 -4271.3204 LINE MINIMIZER BRACKET: DX 0.000459734 3.29778e-05 DU -1.0122 0.00554678 DUDX -4378.15 -67.5857 242.072 PRESSURE: 1767 -4377.71 -70.2587 -79.2894 -70.2587 -4453.52 60.8136 -79.2894 60.8136 -3948.63 GPRESSURE: 1767 -4391.56 -62.1946 -85.0487 -69.5592 -4458.8 59.7569 -82.8632 68.6539 -3963.63 ENERGY: 1767 3156.4040 4037.8715 5624.8973 12.9455 -109773.9677 4566.4654 0.0000 0.0000 0.0000 -92375.3839 0.0000 -92375.3839 -92375.3839 0.0000 -4259.9554 -4271.3281 369451.9076 -4259.9554 -4271.3281 LINE MINIMIZER BRACKET: DX 4.72645e-06 2.82514e-05 DU -0.00480723 0.010354 DUDX -67.5857 -23.2349 242.072 PRESSURE: 1768 -4377.68 -70.2929 -79.2785 -70.2929 -4453.5 60.8172 -79.2785 60.8172 -3948.62 GPRESSURE: 1768 -4391.55 -62.2173 -85.0499 -69.5816 -4458.8 59.7639 -82.8601 68.6568 -3963.63 ENERGY: 1768 3156.4064 4037.8627 5624.8967 12.9452 -109773.9634 4566.4715 0.0000 0.0000 0.0000 -92375.3809 0.0000 -92375.3809 -92375.3809 0.0000 -4259.9368 -4271.3250 369451.9076 -4259.9368 -4271.3250 LINE MINIMIZER BRACKET: DX 4.72645e-06 2.82514e-06 DU -0.00480723 0.00294272 DUDX -67.5857 -23.2349 3.30291 LINE MINIMIZER REDUCING GRADIENT FROM 14107.4 TO 14.1074 PRESSURE: 1769 -4390.26 -62.9989 -75.3814 -62.9989 -4453.07 60.2721 -75.3814 60.2721 -3962 GPRESSURE: 1769 -4398.75 -55.0283 -81.7538 -60.5808 -4455.13 59.2797 -78.2492 66.8946 -3967.1 ENERGY: 1769 3157.9952 4032.8071 5624.7050 12.9014 -109778.4392 4568.2689 0.0000 0.0000 0.0000 -92381.7616 0.0000 -92381.7616 -92381.7616 0.0000 -4268.4427 -4273.6602 369451.9076 -4268.4427 -4273.6602 PRESSURE: 1770 -4406.48 -55.7774 -71.5068 -55.7774 -4456.33 59.6075 -71.5068 59.6075 -3979.36 GPRESSURE: 1770 -4406.24 -47.8559 -78.3891 -51.6014 -4451.74 58.7887 -73.5997 65.0781 -3971.11 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1770 3164.8956 4029.3027 5624.5955 12.8979 -109783.0919 4570.5094 0.0000 0.0000 0.0000 -92380.8908 0.0000 -92380.8908 -92380.8908 0.0000 -4280.7222 -4276.3627 369451.9076 -4280.7222 -4276.3627 LINE MINIMIZER BRACKET: DX 0.000715741 0.000715741 DU -6.38067 0.870814 DUDX -14107.4 -3859.33 6420.41 PRESSURE: 1771 -4396.08 -60.2185 -73.9229 -60.2185 -4453.85 60.0523 -73.9229 60.0523 -3968.17 GPRESSURE: 1771 -4401.65 -52.2749 -80.4985 -57.1347 -4453.79 59.1134 -76.5071 66.2265 -3968.6 ENERGY: 1771 3159.9918 4031.2922 5624.6537 12.8953 -109780.2200 4569.0678 0.0000 0.0000 0.0000 -92382.3190 0.0000 -92382.3190 -92382.3190 0.0000 -4272.7010 -4274.6798 369451.9076 -4272.7010 -4274.6798 LINE MINIMIZER BRACKET: DX 0.000272093 0.000443648 DU -0.557427 1.42824 DUDX -3859.33 43.8935 6420.41 PRESSURE: 1772 -4395.49 -60.4973 -74.0703 -60.4973 -4453.74 60.076 -74.0703 60.076 -3967.53 GPRESSURE: 1772 -4401.37 -52.55 -80.6268 -57.4816 -4453.91 59.1301 -76.6827 66.2938 -3968.45 ENERGY: 1772 3159.7576 4031.4336 5624.6583 12.8956 -109780.0447 4568.9850 0.0000 0.0000 0.0000 -92382.3145 0.0000 -92382.3145 -92382.3145 0.0000 -4272.2548 -4274.5792 369451.9076 -4272.2548 -4274.5792 LINE MINIMIZER BRACKET: DX 2.72093e-05 0.000443648 DU -0.0045602 1.42824 DUDX -346.604 43.8935 6420.41 PRESSURE: 1773 -4396.03 -60.25 -73.9317 -60.25 -4453.84 60.0546 -73.9317 60.0546 -3968.11 GPRESSURE: 1773 -4401.63 -52.3059 -80.5051 -57.173 -4453.8 59.1155 -76.5188 66.2337 -3968.59 ENERGY: 1773 3159.9672 4031.3068 5624.6542 12.8953 -109780.2046 4569.0592 0.0000 0.0000 0.0000 -92382.3218 0.0000 -92382.3218 -92382.3218 0.0000 -4272.6574 -4274.6724 369451.9076 -4272.6574 -4274.6724 LINE MINIMIZER BRACKET: DX 2.43857e-05 2.82355e-06 DU -0.00735863 0.00279843 DUDX -346.604 3.35713 43.8935 LINE MINIMIZER REDUCING GRADIENT FROM 11703 TO 11.703 PRESSURE: 1774 -4405.69 -61.7865 -76.5094 -61.7865 -4465.15 59.5991 -76.5094 59.5991 -3974.02 GPRESSURE: 1774 -4402.95 -54.8112 -81.2739 -59.1899 -4457.35 59.4829 -77.0574 66.7573 -3967.65 ENERGY: 1774 3162.2237 4029.2227 5624.5112 12.8780 -109784.9435 4569.9691 0.0000 0.0000 0.0000 -92386.1387 0.0000 -92386.1387 -92386.1387 0.0000 -4281.6190 -4275.9860 369451.9076 -4281.6190 -4275.9860 PRESSURE: 1775 -4416.09 -63.276 -79.0474 -63.276 -4477.09 59.1076 -79.0474 59.1076 -3980.76 GPRESSURE: 1775 -4404.3 -57.253 -82.0172 -61.1451 -4460.81 59.8264 -77.5714 67.2606 -3966.82 ENERGY: 1775 3165.5140 4027.4922 5624.3820 12.8673 -109789.6734 4570.9740 0.0000 0.0000 0.0000 -92388.4440 0.0000 -92388.4440 -92388.4440 0.0000 -4291.3107 -4277.3101 369451.9076 -4291.3107 -4277.3101 PRESSURE: 1776 -4439.15 -66.3792 -83.9692 -66.3792 -4503.26 58.0851 -83.9692 58.0851 -3996.53 GPRESSURE: 1776 -4407.14 -62.2177 -83.3958 -65.151 -4467.83 60.5011 -78.5135 68.2604 -3965.29 ENERGY: 1776 3175.1925 4025.0938 5624.1647 12.8655 -109799.1991 4573.2716 0.0000 0.0000 0.0000 -92388.6110 0.0000 -92388.6110 -92388.6110 0.0000 -4312.9793 -4280.0866 369451.9076 -4312.9793 -4280.0866 PRESSURE: 1777 -4494.32 -72.9221 -93.2096 -72.9221 -4564.7 55.6516 -93.2096 55.6516 -4037.12 GPRESSURE: 1777 -4413.34 -72.3344 -85.7313 -73.391 -4482.28 61.6114 -80.0235 69.9832 -3962.62 ENERGY: 1777 3206.9311 4024.5612 5623.8937 12.9416 -109818.4527 4579.0422 0.0000 0.0000 0.0000 -92371.0831 0.0000 -92371.0831 -92371.0831 0.0000 -4365.3801 -4286.0798 369451.9076 -4365.3801 -4286.0798 LINE MINIMIZER BRACKET: DX 0.000776381 0.00155276 DU -0.167022 17.528 DUDX -4045.7 3617.99 18989.9 PRESSURE: 1778 -4427.86 -64.9369 -81.6627 -64.9369 -4490.59 58.5998 -81.6627 58.5998 -3988.8 GPRESSURE: 1778 -4405.75 -59.905 -82.7524 -63.2881 -4464.56 60.2123 -78.0748 67.8157 -3966.09 ENERGY: 1778 3170.1103 4026.0490 5624.2604 12.8631 -109794.7370 4572.1392 0.0000 0.0000 0.0000 -92389.3150 0.0000 -92389.3150 -92389.3150 0.0000 -4302.4199 -4278.8013 369451.9076 -4302.4199 -4278.8013 LINE MINIMIZER BRACKET: DX 0.000409977 0.000366404 DU -0.87099 0.703968 DUDX -4045.7 0.171322 3617.99 LINE MINIMIZER REDUCING GRADIENT FROM 10318.5 TO 10.3185 PRESSURE: 1779 -4416.48 -62.1629 -79.4282 -62.1629 -4481.21 60.3206 -79.4282 60.3206 -3988.57 GPRESSURE: 1779 -4398.87 -58.5934 -81.7589 -61.8449 -4456.47 63.3715 -79.5159 66.5604 -3962.9 ENERGY: 1779 3169.1554 4022.5420 5623.9907 12.8029 -109796.1986 4572.8531 0.0000 0.0000 0.0000 -92394.8545 0.0000 -92394.8545 -92394.8545 0.0000 -4295.4199 -4272.7471 369451.9076 -4295.4199 -4272.7471 PRESSURE: 1780 -4407.85 -59.5038 -77.202 -59.5038 -4474.5 61.856 -77.202 61.856 -3991.19 GPRESSURE: 1780 -4392.21 -57.3465 -80.7559 -60.4472 -4448.6 66.4348 -80.9563 65.2057 -3960.15 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1780 3171.9117 4020.3914 5623.7877 12.7710 -109797.8109 4573.8780 0.0000 0.0000 0.0000 -92395.0710 0.0000 -92395.0710 -92395.0710 0.0000 -4291.1776 -4266.9885 369451.9076 -4291.1776 -4266.9885 PRESSURE: 1781 -4398.54 -54.1725 -72.5224 -54.1725 -4468.82 64.3186 -72.5224 64.3186 -4004.32 GPRESSURE: 1781 -4379.31 -54.6886 -78.4346 -57.4569 -4433.28 72.1949 -83.6053 62.1375 -3955.27 ENERGY: 1781 3188.5679 4020.1648 5623.5844 12.7919 -109801.1015 4576.8731 0.0000 0.0000 0.0000 -92379.1194 0.0000 -92379.1194 -92379.1194 0.0000 -4290.5604 -4255.9567 369451.9076 -4290.5604 -4255.9567 LINE MINIMIZER BRACKET: DX 0.00080584 0.00161168 DU -0.216496 15.9517 DUDX -3595.65 3135.33 16636.9 PRESSURE: 1782 -4411.47 -60.7222 -78.24 -60.7222 -4477.22 61.1667 -78.24 61.1667 -3989.67 GPRESSURE: 1782 -4395.24 -57.9187 -81.2286 -61.0953 -4452.17 65.036 -80.3073 65.8405 -3961.4 ENERGY: 1782 3170.1812 4021.2132 5623.8729 12.7822 -109797.0485 4573.3672 0.0000 0.0000 0.0000 -92395.6317 0.0000 -92395.6317 -92395.6317 0.0000 -4292.7876 -4269.6037 369451.9076 -4292.7876 -4269.6037 LINE MINIMIZER BRACKET: DX 0.000434721 0.00037112 DU -0.777149 0.560653 DUDX -3595.65 34.3161 3135.33 PRESSURE: 1783 -4411.93 -60.8652 -78.3733 -60.8652 -4477.59 61.0823 -78.3733 61.0823 -3989.5 GPRESSURE: 1783 -4395.59 -57.9856 -81.2979 -61.1694 -4452.59 64.8676 -80.2421 65.9125 -3961.52 ENERGY: 1783 3170.0300 4021.3283 5623.8838 12.7839 -109796.9518 4573.3117 0.0000 0.0000 0.0000 -92395.6140 0.0000 -92395.6140 -92395.6140 0.0000 -4293.0046 -4269.9040 369451.9076 -4293.0046 -4269.9040 LINE MINIMIZER BRACKET: DX 4.34721e-05 0.00037112 DU -0.0177218 0.560653 DUDX -328.841 34.3161 3135.33 PRESSURE: 1784 -4411.52 -60.7357 -78.2531 -60.7357 -4477.26 61.1623 -78.2531 61.1623 -3989.64 GPRESSURE: 1784 -4395.27 -57.9247 -81.2355 -61.1016 -4452.21 65.0231 -80.3001 65.8513 -3961.41 ENERGY: 1784 3170.1656 4021.2246 5623.8740 12.7824 -109797.0362 4573.3616 0.0000 0.0000 0.0000 -92395.6280 0.0000 -92395.6280 -92395.6280 0.0000 -4292.8062 -4269.6311 369451.9076 -4292.8062 -4269.6311 LINE MINIMIZER BRACKET: DX 4.34721e-06 0.00037112 DU -0.00366407 0.560653 DUDX -1.98951 34.3161 3135.33 LINE MINIMIZER REDUCING GRADIENT FROM 11014.5 TO 11.0145 PRESSURE: 1785 -4398.83 -60.1005 -76.0888 -60.1005 -4459.59 62.6643 -76.0888 62.6643 -3973.93 GPRESSURE: 1785 -4395.41 -57.1222 -79.0088 -61.6071 -4447.7 64.2237 -80.5081 62.7128 -3955.19 ENERGY: 1785 3165.3486 4020.1324 5623.7077 12.7789 -109797.2067 4574.2068 0.0000 0.0000 0.0000 -92401.0324 0.0000 -92401.0324 -92401.0324 0.0000 -4277.4499 -4266.1002 369451.9076 -4277.4499 -4266.1002 PRESSURE: 1786 -4388.99 -59.4904 -73.8443 -59.4904 -4444.56 63.972 -73.8443 63.972 -3960.96 GPRESSURE: 1786 -4395.9 -56.2528 -76.6678 -62.0483 -4443.31 63.2761 -80.6097 59.4059 -3949.3 ENERGY: 1786 3164.8270 4020.3853 5623.5969 12.8101 -109797.4017 4575.3741 0.0000 0.0000 0.0000 -92400.4083 0.0000 -92400.4083 -92400.4083 0.0000 -4264.8395 -4262.8360 369451.9076 -4264.8395 -4262.8360 LINE MINIMIZER BRACKET: DX 0.000762899 0.000762899 DU -5.4044 0.624173 DUDX -11014.5 -3143.07 4727.34 PRESSURE: 1787 -4394.57 -59.8105 -75.1973 -59.8105 -4453.32 63.2116 -75.1973 63.2116 -3968.47 GPRESSURE: 1787 -4395.56 -56.7424 -78.0821 -61.7449 -4445.95 63.8691 -80.5517 61.4267 -3952.83 ENERGY: 1787 3164.6280 4020.0716 5623.6571 12.7871 -109797.2851 4574.6313 0.0000 0.0000 0.0000 -92401.5100 0.0000 -92401.5100 -92401.5100 0.0000 -4272.1224 -4264.7789 369451.9076 -4272.1224 -4264.7789 LINE MINIMIZER BRACKET: DX 0.000302664 0.000460235 DU -0.477576 1.10175 DUDX -3143.07 -20.7059 4727.34 PRESSURE: 1788 -4393.99 -59.777 -75.0844 -59.777 -4452.44 63.3076 -75.0844 63.3076 -3967.68 GPRESSURE: 1788 -4395.61 -56.6924 -77.9623 -61.7754 -4445.72 63.8296 -80.58 61.2458 -3952.48 ENERGY: 1788 3164.5776 4020.0809 5623.6502 12.7888 -109797.3173 4574.7003 0.0000 0.0000 0.0000 -92401.5195 0.0000 -92401.5195 -92401.5195 0.0000 -4271.3711 -4264.6020 369451.9076 -4271.3711 -4264.6020 LINE MINIMIZER BRACKET: DX 4.60235e-05 0.000414211 DU -0.00951026 1.11126 DUDX -20.7059 454.106 4727.34 PRESSURE: 1789 -4394.18 -59.7851 -75.1215 -59.7851 -4452.74 63.2751 -75.1215 63.2751 -3967.95 GPRESSURE: 1789 -4395.58 -56.7065 -78.0023 -61.761 -4445.8 63.844 -80.5689 61.3084 -3952.6 ENERGY: 1789 3164.5932 4020.0772 5623.6525 12.7882 -109797.3049 4574.6764 0.0000 0.0000 0.0000 -92401.5174 0.0000 -92401.5174 -92401.5174 0.0000 -4271.6268 -4264.6614 369451.9076 -4271.6268 -4264.6614 LINE MINIMIZER BRACKET: DX 1.58151e-05 0.000414211 DU -0.00209058 1.11126 DUDX 290.912 454.106 4727.34 PRESSURE: 1790 -4393.99 -59.777 -75.0844 -59.777 -4452.44 63.3076 -75.0844 63.3076 -3967.68 GPRESSURE: 1790 -4395.61 -56.6924 -77.9623 -61.7754 -4445.72 63.8296 -80.58 61.2458 -3952.48 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1790 3164.5776 4020.0809 5623.6502 12.7888 -109797.3173 4574.7003 0.0000 0.0000 0.0000 -92401.5195 0.0000 -92401.5195 -92401.5195 0.0000 -4271.3711 -4264.6020 369451.9076 -4271.3711 -4264.6020 LINE MINIMIZER REDUCING GRADIENT FROM 12633.5 TO 12.6335 PRESSURE: 1791 -4390.78 -59.0881 -74.3576 -59.0881 -4449.57 63.7576 -74.3576 63.7576 -3964.09 GPRESSURE: 1791 -4393.47 -57.1325 -76.5242 -63.6222 -4447.02 62.8252 -79.3796 60.3147 -3954.15 ENERGY: 1791 3163.2394 4021.0155 5623.5715 12.8158 -109801.4064 4575.5936 0.0000 0.0000 0.0000 -92405.1705 0.0000 -92405.1705 -92405.1705 0.0000 -4268.1451 -4264.8824 369451.9076 -4268.1451 -4264.8824 PRESSURE: 1792 -4388.27 -58.3861 -73.5562 -58.3861 -4447.57 64.2246 -73.5562 64.2246 -3961.29 GPRESSURE: 1792 -4391.3 -57.545 -75.0005 -65.4469 -4448.47 61.8629 -78.0982 59.4135 -3955.9 ENERGY: 1792 3162.8279 4022.3188 5623.5069 12.8498 -109805.5247 4576.5744 0.0000 0.0000 0.0000 -92407.4468 0.0000 -92407.4468 -92407.4468 0.0000 -4265.7076 -4265.2233 369451.9076 -4265.7076 -4265.2233 PRESSURE: 1793 -4385.68 -56.9982 -72.0078 -56.9982 -4445.73 64.976 -72.0078 64.976 -3958.04 GPRESSURE: 1793 -4387.2 -58.3445 -71.9822 -69.0929 -4451.32 59.8315 -75.5858 57.4845 -3959.6 ENERGY: 1793 3164.7850 4026.0315 5623.4199 12.9389 -109813.8023 4578.7997 0.0000 0.0000 0.0000 -92407.8272 0.0000 -92407.8272 -92407.8272 0.0000 -4263.1489 -4266.0414 369451.9076 -4263.1489 -4266.0414 PRESSURE: 1794 -4390.26 -54.2457 -68.9691 -54.2457 -4451.3 66.2486 -68.9691 66.2486 -3961.08 GPRESSURE: 1794 -4379.92 -59.8215 -65.8804 -76.3157 -4457.5 55.8439 -70.5358 53.6114 -3968.03 ENERGY: 1794 3179.8357 4037.8817 5623.4149 13.2041 -109830.7630 4584.3190 0.0000 0.0000 0.0000 -92392.1075 0.0000 -92392.1075 -92392.1075 0.0000 -4267.5454 -4268.4824 369451.9076 -4267.5454 -4268.4824 LINE MINIMIZER BRACKET: DX 0.000690062 0.00138012 DU -0.380404 15.7197 DUDX -4605.41 3432.24 19565.9 PRESSURE: 1795 -4386.4 -57.5908 -72.69 -57.5908 -4446.2 64.6652 -72.69 64.6652 -3959.09 GPRESSURE: 1795 -4388.93 -58.0019 -73.3057 -67.5184 -4450.14 60.7043 -76.689 58.3197 -3958.01 ENERGY: 1795 3163.4873 4024.2512 5623.4505 12.8970 -109810.2520 4577.7978 0.0000 0.0000 0.0000 -92408.3681 0.0000 -92408.3681 -92408.3681 0.0000 -4263.8961 -4265.6926 369451.9076 -4263.8961 -4265.6926 LINE MINIMIZER BRACKET: DX 0.000392778 0.000297284 DU -0.921321 0.540917 DUDX -4605.41 -31.669 3432.24 PRESSURE: 1796 -4386.31 -57.536 -72.6215 -57.536 -4446.12 64.684 -72.6215 64.684 -3958.98 GPRESSURE: 1796 -4388.77 -58.0406 -73.1748 -67.6814 -4450.25 60.6025 -76.578 58.2236 -3958.18 ENERGY: 1796 3163.5861 4024.4169 5623.4470 12.9010 -109810.6125 4577.8951 0.0000 0.0000 0.0000 -92408.3665 0.0000 -92408.3665 -92408.3665 0.0000 -4263.8018 -4265.7322 369451.9076 -4263.8018 -4265.7322 LINE MINIMIZER BRACKET: DX 0.000392778 2.97284e-05 DU -0.921321 0.00162358 DUDX -4605.41 -31.669 314.694 PRESSURE: 1797 -4386.38 -57.5786 -72.6755 -57.5786 -4446.19 64.6702 -72.6755 64.6702 -3959.07 GPRESSURE: 1797 -4388.91 -58.0073 -73.2803 -67.5466 -4450.16 60.6875 -76.667 58.3044 -3958.04 ENERGY: 1797 3163.5049 4024.2814 5623.4499 12.8978 -109810.3221 4577.8156 0.0000 0.0000 0.0000 -92408.3726 0.0000 -92408.3726 -92408.3726 0.0000 -4263.8825 -4265.7038 369451.9076 -4263.8825 -4265.7038 LINE MINIMIZER BRACKET: DX 5.45571e-06 2.42726e-05 DU -0.00446856 0.00609213 DUDX -31.669 31.8895 314.694 PRESSURE: 1798 -4386.39 -57.5795 -72.6743 -57.5795 -4446.2 64.6687 -72.6743 64.6687 -3959.08 GPRESSURE: 1798 -4388.91 -58.0062 -73.2802 -67.5434 -4450.16 60.6883 -76.6664 58.3047 -3958.04 ENERGY: 1798 3163.5031 4024.2784 5623.4499 12.8977 -109810.3178 4577.8138 0.0000 0.0000 0.0000 -92408.3749 0.0000 -92408.3749 -92408.3749 0.0000 -4263.8867 -4265.7056 369451.9076 -4263.8867 -4265.7056 LINE MINIMIZER BRACKET: DX 4.91014e-06 5.45571e-07 DU -0.00675264 0.00228408 DUDX -31.669 25.5396 31.8895 PRESSURE: 1799 -4386.39 -57.5804 -72.6749 -57.5804 -4446.2 64.6687 -72.6749 64.6687 -3959.08 GPRESSURE: 1799 -4388.92 -58.0056 -73.2819 -67.5409 -4450.16 60.6902 -76.6677 58.3066 -3958.04 ENERGY: 1799 3163.5015 4024.2756 5623.4500 12.8976 -109810.3131 4577.8122 0.0000 0.0000 0.0000 -92408.3761 0.0000 -92408.3761 -92408.3761 0.0000 -4263.8895 -4265.7062 369451.9076 -4263.8895 -4265.7062 LINE MINIMIZER BRACKET: DX 4.41913e-06 4.91014e-07 DU -0.00790408 0.00115145 DUDX -31.669 19.8093 25.5396 PRESSURE: 1800 -4386.39 -57.5806 -72.6752 -57.5806 -4446.2 64.668 -72.6752 64.668 -3959.08 GPRESSURE: 1800 -4388.92 -58.0044 -73.2831 -67.5376 -4450.16 60.6912 -76.6687 58.3076 -3958.04 TIMING: 1800 CPU: 20.7454, 0.0111798/step Wall: 20.7454, 0.0111798/step, 0.00683209 hours remaining, 3762.484375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1800 3163.5001 4024.2732 5623.4500 12.8976 -109810.3066 4577.8108 0.0000 0.0000 0.0000 -92408.3749 0.0000 -92408.3749 -92408.3749 0.0000 -4263.8898 -4265.7043 369451.9076 -4263.8898 -4265.7043 LINE MINIMIZER BRACKET: DX 4.41913e-07 4.91014e-07 DU -0.00112885 0.00115145 DUDX 14.6428 19.8093 25.5396 PRESSURE: 1801 -4386.39 -57.5804 -72.6749 -57.5804 -4446.2 64.6687 -72.6749 64.6687 -3959.08 GPRESSURE: 1801 -4388.92 -58.0056 -73.2819 -67.5409 -4450.16 60.6902 -76.6677 58.3066 -3958.04 ENERGY: 1801 3163.5015 4024.2756 5623.4500 12.8976 -109810.3131 4577.8122 0.0000 0.0000 0.0000 -92408.3761 0.0000 -92408.3761 -92408.3761 0.0000 -4263.8895 -4265.7062 369451.9076 -4263.8895 -4265.7062 LINE MINIMIZER REDUCING GRADIENT FROM 11869.6 TO 11.8696 PRESSURE: 1802 -4392.52 -53.2478 -75.1264 -53.2478 -4453.33 61.2954 -75.1264 61.2954 -3969.97 GPRESSURE: 1802 -4386.88 -56.0985 -75.0794 -67.688 -4450.17 59.6037 -78.4915 57.0041 -3964.21 ENERGY: 1802 3165.7724 4029.0769 5623.2486 12.9590 -109824.5434 4579.6087 0.0000 0.0000 0.0000 -92413.8778 0.0000 -92413.8778 -92413.8778 0.0000 -4271.9408 -4267.0895 369451.9076 -4271.9408 -4267.0895 PRESSURE: 1803 -4401.59 -48.7777 -77.5663 -48.7777 -4463.52 57.8815 -77.5663 57.8815 -3983.86 GPRESSURE: 1803 -4385.15 -54.0173 -76.8942 -67.6557 -4450.56 58.4824 -80.3421 55.6579 -3970.75 ENERGY: 1803 3172.3590 4035.3391 5623.1082 13.0379 -109838.8901 4581.7118 0.0000 0.0000 0.0000 -92413.3341 0.0000 -92413.3341 -92413.3341 0.0000 -4282.9920 -4268.8196 369451.9076 -4282.9920 -4268.8196 LINE MINIMIZER BRACKET: DX 0.000719126 0.000719126 DU -5.50176 0.543759 DUDX -11869.6 -3404.93 5067.95 PRESSURE: 1804 -4395.89 -51.4301 -76.1544 -51.4301 -4457.13 59.9146 -76.1544 59.9146 -3975.37 GPRESSURE: 1804 -4386.15 -55.2644 -75.8512 -67.6921 -4450.29 59.1581 -79.2702 56.4732 -3966.91 ENERGY: 1804 3167.9454 4031.4626 5623.1838 12.9892 -109830.4269 4580.4319 0.0000 0.0000 0.0000 -92414.4140 0.0000 -92414.4140 -92414.4140 0.0000 -4276.1288 -4267.7835 369451.9076 -4276.1288 -4267.7835 LINE MINIMIZER BRACKET: DX 0.000294224 0.000424902 DU -0.536208 1.07997 DUDX -3404.93 60.7242 5067.95 PRESSURE: 1805 -4395.5 -51.6056 -76.0624 -51.6056 -4456.72 60.0506 -76.0624 60.0506 -3974.8 GPRESSURE: 1805 -4386.2 -55.3415 -75.7851 -67.6855 -4450.27 59.2007 -79.2031 56.5241 -3966.63 ENERGY: 1805 3167.6956 4031.2130 5623.1898 12.9860 -109829.8260 4580.3473 0.0000 0.0000 0.0000 -92414.3943 0.0000 -92414.3943 -92414.3943 0.0000 -4275.6752 -4267.6994 369451.9076 -4275.6752 -4267.6994 LINE MINIMIZER BRACKET: DX 2.94224e-05 0.000424902 DU -0.0196878 1.07997 DUDX -285.631 60.7242 5067.95 PRESSURE: 1806 -4395.86 -51.4456 -76.1449 -51.4456 -4457.09 59.9283 -76.1449 59.9283 -3975.31 GPRESSURE: 1806 -4386.16 -55.2702 -75.8443 -67.6895 -4450.29 59.1624 -79.2631 56.4785 -3966.89 ENERGY: 1806 3167.9201 4031.4375 5623.1844 12.9888 -109830.3694 4580.4234 0.0000 0.0000 0.0000 -92414.4152 0.0000 -92414.4152 -92414.4152 0.0000 -4276.0860 -4267.7778 369451.9076 -4276.0860 -4267.7778 LINE MINIMIZER BRACKET: DX 2.64802e-05 2.94224e-06 DU -0.0208075 0.00111974 DUDX -285.631 26.0565 60.7242 PRESSURE: 1807 -4395.82 -51.4643 -76.1339 -51.4643 -4457.05 59.943 -76.1339 59.943 -3975.25 GPRESSURE: 1807 -4386.16 -55.2796 -75.836 -67.6917 -4450.28 59.1685 -79.2547 56.4855 -3966.86 ENERGY: 1807 3167.8974 4031.4150 5623.1849 12.9886 -109830.3117 4580.4158 0.0000 0.0000 0.0000 -92414.4101 0.0000 -92414.4101 -92414.4101 0.0000 -4276.0412 -4267.7664 369451.9076 -4276.0412 -4267.7664 LINE MINIMIZER BRACKET: DX 2.64802e-06 2.94224e-06 DU -0.00503681 0.00111974 DUDX -5.09069 26.0565 60.7242 LINE MINIMIZER REDUCING GRADIENT FROM 10643.7 TO 10.6437 PRESSURE: 1808 -4394.89 -51.9749 -76.6136 -51.9749 -4459.6 61.208 -76.6136 61.208 -3972.7 GPRESSURE: 1808 -4387.1 -55.5778 -75.5923 -67.916 -4453.51 60.693 -80.0707 58.4807 -3964.25 ENERGY: 1808 3166.3912 4032.9959 5623.0928 12.9921 -109834.4506 4581.2444 0.0000 0.0000 0.0000 -92417.7343 0.0000 -92417.7343 -92417.7343 0.0000 -4275.7295 -4268.2886 369451.9076 -4275.7295 -4268.2886 PRESSURE: 1809 -4394.63 -52.4598 -77.142 -52.4598 -4462.85 62.4565 -77.142 62.4565 -3970.83 GPRESSURE: 1809 -4388.11 -55.8365 -75.3936 -68.0996 -4456.84 62.2021 -80.9287 60.4583 -3961.78 ENERGY: 1809 3165.7448 4034.8719 5623.0139 13.0048 -109838.6479 4582.1392 0.0000 0.0000 0.0000 -92419.8732 0.0000 -92419.8732 -92419.8732 0.0000 -4276.1051 -4268.9097 369451.9076 -4276.1051 -4268.9097 PRESSURE: 1810 -4395.88 -53.3535 -78.0221 -53.3535 -4471.41 64.9216 -78.0221 64.9216 -3968.98 GPRESSURE: 1810 -4390.1 -56.2385 -74.7859 -68.3476 -4463.79 65.1833 -82.4402 64.3831 -3956.97 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1810 3167.0351 4039.5085 5622.8958 13.0575 -109847.0623 4584.1287 0.0000 0.0000 0.0000 -92420.4365 0.0000 -92420.4365 -92420.4365 0.0000 -4278.7545 -4270.2848 369451.9076 -4278.7545 -4270.2848 PRESSURE: 1811 -4406.54 -54.8789 -79.6317 -54.8789 -4495.92 69.6182 -79.6317 69.6182 -3972.81 GPRESSURE: 1811 -4395.04 -56.6256 -73.3114 -68.4503 -4477.95 70.9339 -85.2101 71.9864 -3948.06 ENERGY: 1811 3179.9832 4052.3128 5622.8176 13.2719 -109864.0852 4588.9187 0.0000 0.0000 0.0000 -92406.7811 0.0000 -92406.7811 -92406.7811 0.0000 -4291.7585 -4273.6818 369451.9076 -4291.7585 -4273.6818 LINE MINIMIZER BRACKET: DX 0.000745208 0.00149042 DU -0.563286 13.6554 DUDX -4054.64 2546.3 15797.6 PRESSURE: 1812 -4395.13 -53.021 -77.6794 -53.021 -4467.82 63.9727 -77.6794 63.9727 -3969.39 GPRESSURE: 1812 -4389.34 -56.1011 -75.0202 -68.2743 -4461.1 64.0349 -81.8593 62.8718 -3958.8 ENERGY: 1812 3166.1293 4037.5813 5622.9351 13.0329 -109843.8266 4583.3300 0.0000 0.0000 0.0000 -92420.8181 0.0000 -92420.8181 -92420.8181 0.0000 -4277.4455 -4269.7460 369451.9076 -4277.4455 -4269.7460 LINE MINIMIZER BRACKET: DX 0.000457894 0.000287314 DU -0.944825 0.381539 DUDX -4054.64 -0.219611 2546.3 LINE MINIMIZER REDUCING GRADIENT FROM 10945.2 TO 10.9452 PRESSURE: 1813 -4381.6 -53.739 -77.3654 -53.739 -4455.66 61.2588 -77.3654 61.2588 -3959.43 GPRESSURE: 1813 -4386.2 -54.822 -73.7735 -65.7569 -4462.36 59.8243 -81.5062 60.471 -3963.33 ENERGY: 1813 3160.3273 4038.2153 5622.7412 13.0276 -109846.2142 4585.4487 0.0000 0.0000 0.0000 -92426.4542 0.0000 -92426.4542 -92426.4542 0.0000 -4265.5645 -4270.6286 369451.9076 -4265.5645 -4270.6286 PRESSURE: 1814 -4370.61 -54.5825 -77.0453 -54.5825 -4446.1 58.4792 -77.0453 58.4792 -3952.04 GPRESSURE: 1814 -4383.21 -53.6085 -72.4685 -63.2971 -4463.7 55.57 -81.106 58.0396 -3968.04 ENERGY: 1814 3157.5763 4039.9771 5622.6092 13.0535 -109848.6605 4587.8327 0.0000 0.0000 0.0000 -92427.6118 0.0000 -92427.6118 -92427.6118 0.0000 -4256.2509 -4271.6507 369451.9076 -4256.2509 -4271.6507 PRESSURE: 1815 -4356.15 -56.3509 -76.4178 -56.3509 -4434.93 52.9801 -76.4178 52.9801 -3945.34 GPRESSURE: 1815 -4377.53 -51.0616 -69.7035 -58.2267 -4466.79 47.2212 -80.155 53.3382 -3978.41 ENERGY: 1815 3161.2411 4046.8762 5622.5334 13.1971 -109853.8889 4593.4204 0.0000 0.0000 0.0000 -92416.6206 0.0000 -92416.6206 -92416.6206 0.0000 -4245.4732 -4274.2458 369451.9076 -4245.4732 -4274.2458 LINE MINIMIZER BRACKET: DX 0.000720757 0.00144151 DU -1.15766 10.9912 DUDX -4760.38 1430.45 13850.3 PRESSURE: 1816 -4372.99 -54.4139 -77.118 -54.4139 -4448.07 59.1429 -77.118 59.1429 -3953.52 GPRESSURE: 1816 -4383.92 -53.93 -72.7802 -63.912 -4463.33 56.5802 -81.2028 58.6208 -3966.89 ENERGY: 1816 3157.9494 4039.4607 5622.6347 13.0446 -109848.0626 4587.2470 0.0000 0.0000 0.0000 -92427.7262 0.0000 -92427.7262 -92427.7262 0.0000 -4258.1964 -4271.3800 369451.9076 -4258.1964 -4271.3800 LINE MINIMIZER BRACKET: DX 0.000550995 0.000169763 DU -1.27205 0.114395 DUDX -4760.38 -28.5372 1430.45 PRESSURE: 1817 -4372.74 -54.4315 -77.1067 -54.4315 -4447.87 59.0815 -77.1067 59.0815 -3953.38 GPRESSURE: 1817 -4383.84 -53.8984 -72.7452 -63.8511 -4463.37 56.4846 -81.1883 58.5674 -3967.01 ENERGY: 1817 3157.9045 4039.5095 5622.6320 13.0454 -109848.1243 4587.3049 0.0000 0.0000 0.0000 -92427.7280 0.0000 -92427.7280 -92427.7280 0.0000 -4257.9976 -4271.4091 369451.9076 -4257.9976 -4271.4091 LINE MINIMIZER BRACKET: DX 1.69763e-05 0.000152786 DU -0.00181366 0.116209 DUDX -28.5372 117.348 1430.45 PRESSURE: 1818 -4372.81 -54.4292 -77.1099 -54.4292 -4447.93 59.0966 -77.1099 59.0966 -3953.41 GPRESSURE: 1818 -4383.86 -53.909 -72.7543 -63.869 -4463.36 56.5088 -81.1923 58.5801 -3966.97 ENERGY: 1818 3157.9161 4039.4967 5622.6327 13.0452 -109848.1066 4587.2897 0.0000 0.0000 0.0000 -92427.7263 0.0000 -92427.7263 -92427.7263 0.0000 -4258.0478 -4271.4000 369451.9076 -4258.0478 -4271.4000 LINE MINIMIZER BRACKET: DX 4.44308e-06 0.000152786 DU -0.00173432 0.116209 DUDX 79.1462 117.348 1430.45 PRESSURE: 1819 -4372.74 -54.4315 -77.1067 -54.4315 -4447.87 59.0815 -77.1067 59.0815 -3953.38 GPRESSURE: 1819 -4383.84 -53.8984 -72.7452 -63.8512 -4463.37 56.4846 -81.1883 58.5674 -3967.01 ENERGY: 1819 3157.9045 4039.5095 5622.6320 13.0454 -109848.1243 4587.3049 0.0000 0.0000 0.0000 -92427.7280 0.0000 -92427.7280 -92427.7280 0.0000 -4257.9976 -4271.4091 369451.9076 -4257.9976 -4271.4091 LINE MINIMIZER REDUCING GRADIENT FROM 11141.7 TO 11.1417 PRESSURE: 1820 -4380.65 -56.8941 -76.2707 -56.8941 -4452.44 55.9039 -76.2707 55.9039 -3957.1 GPRESSURE: 1820 -4388.46 -56.4869 -71.7213 -64.9316 -4464.99 55.9001 -79.4811 58.3417 -3969.06 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1820 3158.3158 4039.7742 5622.3511 13.0085 -109855.6692 4589.2045 0.0000 0.0000 0.0000 -92433.0152 0.0000 -92433.0152 -92433.0152 0.0000 -4263.4003 -4274.1720 369451.9076 -4263.4003 -4274.1720 PRESSURE: 1821 -4391.36 -59.5794 -75.5405 -59.5794 -4459.71 52.5668 -75.5405 52.5668 -3963.41 GPRESSURE: 1821 -4393.32 -59.2572 -70.767 -66.1823 -4466.74 55.2348 -77.8454 58.0344 -3971.23 ENERGY: 1821 3162.2295 4041.3962 5622.1518 12.9929 -109863.2381 4591.3879 0.0000 0.0000 0.0000 -92433.0798 0.0000 -92433.0798 -92433.0798 0.0000 -4271.4915 -4277.1001 369451.9076 -4271.4915 -4277.1001 PRESSURE: 1822 -4420.72 -65.2679 -74.1488 -65.2679 -4482.39 45.5625 -74.1488 45.5625 -3984.25 GPRESSURE: 1822 -4403.33 -64.9893 -68.818 -68.8456 -4470.7 53.804 -74.5327 57.2721 -3976.43 ENERGY: 1822 3180.5826 4048.7223 5621.9983 13.0262 -109878.5187 4596.6342 0.0000 0.0000 0.0000 -92417.5551 0.0000 -92417.5551 -92417.5551 0.0000 -4295.7878 -4283.4907 369451.9076 -4295.7878 -4283.4907 LINE MINIMIZER BRACKET: DX 0.000700901 0.0014018 DU -0.0646129 15.5247 DUDX -3781.45 3592.83 18410.7 PRESSURE: 1823 -4385.76 -58.2462 -75.8812 -58.2462 -4455.82 54.1957 -75.8812 54.1957 -3960 GPRESSURE: 1823 -4390.89 -57.8831 -71.2244 -65.5567 -4465.87 55.554 -78.6295 58.1791 -3970.14 ENERGY: 1823 3159.8839 4040.4358 5622.2387 12.9978 -109859.5261 4590.2876 0.0000 0.0000 0.0000 -92433.6822 0.0000 -92433.6822 -92433.6822 0.0000 -4267.1915 -4275.6341 369451.9076 -4267.1915 -4275.6341 LINE MINIMIZER BRACKET: DX 0.000359217 0.000341683 DU -0.667061 0.602448 DUDX -3781.45 -4.15166 3592.83 LINE MINIMIZER REDUCING GRADIENT FROM 11166.3 TO 11.1663 PRESSURE: 1824 -4388.54 -51.8444 -77.4371 -51.8444 -4467.2 54.793 -77.4371 54.793 -3964.74 GPRESSURE: 1824 -4384.43 -52.7754 -72.813 -59.5943 -4465.05 55.8266 -79.7433 57.8793 -3960.45 ENERGY: 1824 3164.4546 4038.4000 5622.0657 12.8699 -109868.8527 4592.3017 0.0000 0.0000 0.0000 -92438.7607 0.0000 -92438.7607 -92438.7607 0.0000 -4273.4939 -4269.9758 369451.9076 -4273.4939 -4269.9758 PRESSURE: 1825 -4393.86 -45.4827 -78.9061 -45.4827 -4481.21 55.2266 -78.9061 55.2266 -3972.32 GPRESSURE: 1825 -4377.97 -47.6524 -74.2547 -53.629 -4464.33 55.9709 -80.6979 57.4267 -3951.15 ENERGY: 1825 3172.7945 4037.6936 5621.9375 12.7659 -109878.2018 4594.6016 0.0000 0.0000 0.0000 -92438.4087 0.0000 -92438.4087 -92438.4087 0.0000 -4282.4638 -4264.4829 369451.9076 -4282.4638 -4264.4829 LINE MINIMIZER BRACKET: DX 0.000694429 0.000694429 DU -5.07848 0.352032 DUDX -11166.3 -3449.92 4275.09 PRESSURE: 1826 -4390.53 -49.0755 -78.0796 -49.0755 -4472.9 54.9936 -78.0796 54.9936 -3967.78 GPRESSURE: 1826 -4381.59 -50.5531 -73.4515 -57.002 -4464.64 55.9006 -80.1686 57.6922 -3956.43 ENERGY: 1826 3167.6268 4037.9287 5622.0043 12.8216 -109872.9193 4593.2688 0.0000 0.0000 0.0000 -92439.2690 0.0000 -92439.2690 -92439.2690 0.0000 -4277.0701 -4267.5530 369451.9076 -4277.0701 -4267.5530 LINE MINIMIZER BRACKET: DX 0.000302731 0.000391698 DU -0.508298 0.86033 DUDX -3449.92 -83.6581 4275.09 PRESSURE: 1827 -4390.83 -48.7021 -78.1702 -48.7021 -4473.71 55.0081 -78.1702 55.0081 -3968.21 GPRESSURE: 1827 -4381.23 -50.2488 -73.5406 -56.6495 -4464.62 55.8997 -80.2295 57.6568 -3955.92 ENERGY: 1827 3168.0896 4037.8862 5621.9970 12.8157 -109873.4580 4593.3979 0.0000 0.0000 0.0000 -92439.2716 0.0000 -92439.2716 -92439.2716 0.0000 -4277.5826 -4267.2559 369451.9076 -4277.5826 -4267.2559 LINE MINIMIZER BRACKET: DX 3.91698e-05 0.000352528 DU -0.00259265 0.862923 DUDX -83.6581 351.944 4275.09 PRESSURE: 1828 -4390.69 -48.8656 -78.1353 -48.8656 -4473.35 55.0009 -78.1353 55.0009 -3968.01 GPRESSURE: 1828 -4381.38 -50.3838 -73.5058 -56.8038 -4464.61 55.899 -80.2069 57.6705 -3956.11 ENERGY: 1828 3167.8934 4037.9036 5622.0000 12.8182 -109873.2172 4593.3435 0.0000 0.0000 0.0000 -92439.2585 0.0000 -92439.2585 -92439.2585 0.0000 -4277.3512 -4267.3663 369451.9076 -4277.3512 -4267.3663 LINE MINIMIZER BRACKET: DX 1.64846e-05 0.000352528 DU -0.0130427 0.862923 DUDX 168.615 351.944 4275.09 PRESSURE: 1829 -4390.83 -48.7021 -78.1702 -48.7021 -4473.71 55.0081 -78.1702 55.0081 -3968.21 GPRESSURE: 1829 -4381.23 -50.2488 -73.5406 -56.6495 -4464.62 55.8997 -80.2295 57.6568 -3955.92 ENERGY: 1829 3168.0896 4037.8862 5621.9970 12.8157 -109873.4580 4593.3979 0.0000 0.0000 0.0000 -92439.2716 0.0000 -92439.2716 -92439.2716 0.0000 -4277.5826 -4267.2559 369451.9076 -4277.5826 -4267.2559 LINE MINIMIZER REDUCING GRADIENT FROM 11573.7 TO 11.5737 PRESSURE: 1830 -4391.75 -52.118 -76.3899 -52.118 -4474.93 55.5871 -76.3899 55.5871 -3969.35 GPRESSURE: 1830 -4381.68 -52.0644 -72.1798 -58.096 -4463.54 55.1524 -78.1767 56.882 -3955.27 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1830 3168.2318 4035.7979 5621.9532 12.7530 -109875.7000 4594.3916 0.0000 0.0000 0.0000 -92442.5725 0.0000 -92442.5725 -92442.5725 0.0000 -4278.6756 -4266.8313 369451.9076 -4278.6756 -4266.8313 PRESSURE: 1831 -4393.49 -55.5123 -74.6691 -55.5123 -4476.83 56.0921 -74.6691 56.0921 -3971.1 GPRESSURE: 1831 -4382.3 -53.8325 -70.8507 -59.496 -4462.47 54.3443 -76.1561 56.047 -3954.6 ENERGY: 1831 3169.0760 4033.9651 5621.9224 12.6983 -109877.9885 4595.4530 0.0000 0.0000 0.0000 -92444.8737 0.0000 -92444.8737 -92444.8737 0.0000 -4280.4748 -4266.4562 369451.9076 -4280.4748 -4266.4562 PRESSURE: 1832 -4398.91 -62.4488 -71.2708 -62.4488 -4482.74 57.1575 -71.2708 57.1575 -3976.67 GPRESSURE: 1832 -4383.46 -57.4436 -68.1455 -62.3596 -4460.44 52.8132 -72.072 54.4545 -3953.4 ENERGY: 1832 3172.8697 4031.0669 5621.8996 12.6127 -109882.6276 4597.7831 0.0000 0.0000 0.0000 -92446.3956 0.0000 -92446.3956 -92446.3956 0.0000 -4286.1063 -4265.7692 369451.9076 -4286.1063 -4265.7692 PRESSURE: 1833 -4418.09 -76.5439 -64.586 -76.5439 -4503.02 58.9278 -64.586 58.9278 -3996.24 GPRESSURE: 1833 -4386.19 -64.5633 -62.496 -68.0149 -4456.83 49.4762 -63.6661 50.9962 -3951.74 ENERGY: 1833 3188.8871 4028.3444 5622.0091 12.5370 -109892.4521 4603.3053 0.0000 0.0000 0.0000 -92437.3692 0.0000 -92437.3692 -92437.3692 0.0000 -4305.7829 -4264.9212 369451.9076 -4305.7829 -4264.9212 LINE MINIMIZER BRACKET: DX 0.000662722 0.00132544 DU -1.52193 9.02641 DUDX -5433.91 715.84 13076.4 PRESSURE: 1834 -4398.13 -61.6546 -71.6616 -61.6546 -4481.91 57.0404 -71.6616 57.0404 -3975.88 GPRESSURE: 1834 -4383.33 -57.047 -68.4601 -62.0535 -4460.7 53.005 -72.5485 54.6528 -3953.54 ENERGY: 1834 3172.2720 4031.3577 5621.8996 12.6212 -109882.0805 4597.4915 0.0000 0.0000 0.0000 -92446.4385 0.0000 -92446.4385 -92446.4385 0.0000 -4285.3043 -4265.8555 369451.9076 -4285.3043 -4265.8555 LINE MINIMIZER BRACKET: DX 0.000583978 7.87438e-05 DU -1.56485 0.0429224 DUDX -5433.91 -15.4778 715.84 PRESSURE: 1835 -4398.2 -61.7324 -71.6174 -61.7324 -4481.98 57.0492 -71.6174 57.0492 -3975.94 GPRESSURE: 1835 -4383.33 -57.0853 -68.4238 -62.0825 -4460.66 52.9828 -72.4958 54.6294 -3953.52 ENERGY: 1835 3172.3300 4031.3279 5621.8995 12.6204 -109882.1260 4597.5205 0.0000 0.0000 0.0000 -92446.4277 0.0000 -92446.4277 -92446.4277 0.0000 -4285.3732 -4265.8368 369451.9076 -4285.3732 -4265.8368 LINE MINIMIZER BRACKET: DX 0.000583978 7.87438e-06 DU -1.56485 0.010858 DUDX -5433.91 -15.4778 57.5861 PRESSURE: 1836 -4398.14 -61.6622 -71.6567 -61.6622 -4481.91 57.043 -71.6567 57.043 -3975.88 GPRESSURE: 1836 -4383.33 -57.0506 -68.4559 -62.0562 -4460.69 53.0044 -72.5427 54.652 -3953.54 ENERGY: 1836 3172.2778 4031.3547 5621.8996 12.6211 -109882.0839 4597.4944 0.0000 0.0000 0.0000 -92446.4363 0.0000 -92446.4363 -92446.4363 0.0000 -4285.3100 -4265.8525 369451.9076 -4285.3100 -4265.8525 LINE MINIMIZER BRACKET: DX 0.000583978 7.87438e-07 DU -1.56485 0.00222171 DUDX -5433.91 -15.4778 -8.19238 PRESSURE: 1837 -4398.13 -61.6546 -71.6616 -61.6546 -4481.91 57.0404 -71.6616 57.0404 -3975.88 GPRESSURE: 1837 -4383.33 -57.047 -68.4601 -62.0535 -4460.7 53.005 -72.5485 54.6528 -3953.54 ENERGY: 1837 3172.2720 4031.3577 5621.8996 12.6212 -109882.0806 4597.4915 0.0000 0.0000 0.0000 -92446.4385 0.0000 -92446.4385 -92446.4385 0.0000 -4285.3043 -4265.8555 369451.9076 -4285.3043 -4265.8555 LINE MINIMIZER REDUCING GRADIENT FROM 10251.1 TO 10.2511 PRESSURE: 1838 -4381.7 -60.7946 -71.8813 -60.7946 -4462.16 55.6162 -71.8813 55.6162 -3966.67 GPRESSURE: 1838 -4376.45 -57.7014 -71.9335 -60.7396 -4453.63 50.6618 -74.7624 52.763 -3957.3 ENERGY: 1838 3167.5713 4027.0432 5621.7951 12.6272 -109879.1745 4598.8065 0.0000 0.0000 0.0000 -92451.3312 0.0000 -92451.3312 -92451.3312 0.0000 -4270.1778 -4262.4587 369451.9076 -4270.1778 -4262.4587 PRESSURE: 1839 -4367.93 -60.022 -71.9853 -60.022 -4444.94 54.1057 -71.9853 54.1057 -3960.14 GPRESSURE: 1839 -4370 -58.3625 -75.2231 -59.4284 -4446.84 48.2572 -76.8079 50.8144 -3961.5 ENERGY: 1839 3166.1034 4023.9008 5621.7386 12.6528 -109876.5183 4600.3570 0.0000 0.0000 0.0000 -92451.7657 0.0000 -92451.7657 -92451.7657 0.0000 -4257.6701 -4259.4455 369451.9076 -4257.6701 -4259.4455 PRESSURE: 1840 -4347.4 -58.4917 -72.431 -58.4917 -4417.57 50.7776 -72.431 50.7776 -3954.35 GPRESSURE: 1840 -4357.46 -59.4496 -81.8263 -56.5434 -4433.55 43.2451 -80.9366 46.7162 -3970.48 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1840 3172.8681 4021.1337 5621.7715 12.7626 -109871.2818 4604.1966 0.0000 0.0000 0.0000 -92438.5493 0.0000 -92438.5493 -92438.5493 0.0000 -4239.7729 -4253.8309 369451.9076 -4239.7729 -4253.8309 LINE MINIMIZER BRACKET: DX 0.000706521 0.00141304 DU -0.434486 13.2164 DUDX -3748.32 2761.7 15822.9 PRESSURE: 1841 -4373.25 -60.3311 -71.9805 -60.3311 -4451.63 54.6874 -71.9805 54.6874 -3962.48 GPRESSURE: 1841 -4372.6 -58.0947 -73.923 -59.9729 -4449.54 49.2029 -76.0168 51.5704 -3959.71 ENERGY: 1841 3166.3131 4025.0442 5621.7559 12.6400 -109877.5592 4599.6940 0.0000 0.0000 0.0000 -92452.1121 0.0000 -92452.1121 -92452.1121 0.0000 -4262.4533 -4260.6169 369451.9076 -4262.4533 -4260.6169 LINE MINIMIZER BRACKET: DX 0.000417597 0.000288924 DU -0.780907 0.346421 DUDX -3748.32 98.2716 2761.7 PRESSURE: 1842 -4374.06 -60.3799 -71.9791 -60.3799 -4452.65 54.7891 -71.9791 54.7891 -3962.87 GPRESSURE: 1842 -4372.98 -58.0579 -73.7352 -60.0533 -4449.95 49.358 -75.9007 51.6978 -3959.48 ENERGY: 1842 3166.3881 4025.2256 5621.7590 12.6384 -109877.7237 4599.6015 0.0000 0.0000 0.0000 -92452.1111 0.0000 -92452.1111 -92452.1111 0.0000 -4263.1919 -4260.8015 369451.9076 -4263.1919 -4260.8015 LINE MINIMIZER BRACKET: DX 4.17597e-05 0.000288924 DU -0.00102071 0.346421 DUDX -286.575 98.2716 2761.7 PRESSURE: 1843 -4373.57 -60.349 -71.9859 -60.349 -4452.03 54.7288 -71.9859 54.7288 -3962.63 GPRESSURE: 1843 -4372.75 -58.0783 -73.8535 -60.0041 -4449.7 49.2651 -75.9759 51.6216 -3959.62 ENERGY: 1843 3166.3417 4025.1163 5621.7571 12.6394 -109877.6208 4599.6569 0.0000 0.0000 0.0000 -92452.1094 0.0000 -92452.1094 -92452.1094 0.0000 -4262.7435 -4260.6864 369451.9076 -4262.7435 -4260.6864 LINE MINIMIZER BRACKET: DX 1.67209e-05 0.000288924 DU -0.00272456 0.346421 DUDX -55.8411 98.2716 2761.7 PRESSURE: 1844 -4373.29 -60.3325 -71.9833 -60.3325 -4451.71 54.6885 -71.9833 54.6885 -3962.5 GPRESSURE: 1844 -4372.61 -58.0899 -73.9116 -59.9767 -4449.57 49.2078 -76.0103 51.5727 -3959.69 ENERGY: 1844 3166.3183 4025.0577 5621.7561 12.6399 -109877.5634 4599.6870 0.0000 0.0000 0.0000 -92452.1044 0.0000 -92452.1044 -92452.1044 0.0000 -4262.5000 -4260.6222 369451.9076 -4262.5000 -4260.6222 LINE MINIMIZER BRACKET: DX 3.14529e-06 0.000288924 DU -0.00767908 0.346421 DUDX 69.285 98.2716 2761.7 PRESSURE: 1845 -4373.25 -60.3311 -71.9805 -60.3311 -4451.63 54.6874 -71.9805 54.6874 -3962.48 GPRESSURE: 1845 -4372.6 -58.0947 -73.923 -59.9729 -4449.54 49.2029 -76.0168 51.5704 -3959.71 ENERGY: 1845 3166.3131 4025.0442 5621.7559 12.6400 -109877.5592 4599.6940 0.0000 0.0000 0.0000 -92452.1121 0.0000 -92452.1121 -92452.1121 0.0000 -4262.4533 -4260.6170 369451.9076 -4262.4533 -4260.6170 LINE MINIMIZER REDUCING GRADIENT FROM 11232.7 TO 11.2327 PRESSURE: 1846 -4371.58 -56.0224 -71.7911 -56.0224 -4448.4 52.0238 -71.7911 52.0238 -3953.32 GPRESSURE: 1846 -4372.59 -57.6879 -74.6774 -57.8538 -4450.22 48.1015 -76.0673 50.2128 -3954.58 ENERGY: 1846 3164.5632 4023.0651 5621.6552 12.6447 -109880.2216 4601.2435 0.0000 0.0000 0.0000 -92457.0500 0.0000 -92457.0500 -92457.0500 0.0000 -4257.7672 -4259.1310 369451.9076 -4257.7672 -4259.1310 PRESSURE: 1847 -4372.47 -51.7874 -71.7591 -51.7874 -4447.81 49.259 -71.7591 49.259 -3946.76 GPRESSURE: 1847 -4372.73 -57.269 -75.5304 -55.7191 -4451.06 46.9029 -76.2087 48.7534 -3949.72 ENERGY: 1847 3166.3496 4022.3664 5621.6022 12.6716 -109882.9280 4603.0542 0.0000 0.0000 0.0000 -92456.8840 0.0000 -92456.8840 -92456.8840 0.0000 -4255.6794 -4257.8377 369451.9076 -4255.6794 -4257.8377 LINE MINIMIZER BRACKET: DX 0.00065987 0.00065987 DU -4.93785 0.165994 DUDX -11232.7 -3626.11 3991.73 PRESSURE: 1848 -4371.64 -54.0307 -71.7321 -54.0307 -4447.79 50.7228 -71.7321 50.7228 -3949.97 GPRESSURE: 1848 -4372.6 -57.4894 -75.0419 -56.8567 -4450.58 47.5339 -76.096 49.522 -3952.32 ENERGY: 1848 3164.9585 4022.5789 5621.6245 12.6545 -109881.4795 4602.0569 0.0000 0.0000 0.0000 -92457.6062 0.0000 -92457.6062 -92457.6062 0.0000 -4256.4662 -4258.5004 369451.9076 -4256.4662 -4258.5004 LINE MINIMIZER BRACKET: DX 0.000308531 0.000351339 DU -0.55625 0.722244 DUDX -3626.11 -66.2694 3991.73 PRESSURE: 1849 -4371.69 -53.814 -71.7318 -53.814 -4447.77 50.5811 -71.7318 50.5811 -3949.62 GPRESSURE: 1849 -4372.61 -57.4755 -75.0883 -56.7514 -4450.65 47.475 -76.1033 49.4505 -3952.05 ENERGY: 1849 3165.0525 4022.5413 5621.6217 12.6560 -109881.6291 4602.1533 0.0000 0.0000 0.0000 -92457.6045 0.0000 -92457.6045 -92457.6045 0.0000 -4256.3601 -4258.4377 369451.9076 -4256.3601 -4258.4377 LINE MINIMIZER BRACKET: DX 0.000308531 3.51339e-05 DU -0.55625 0.0017036 DUDX -3626.11 -66.2694 339.416 PRESSURE: 1850 -4371.66 -53.9667 -71.7267 -53.9667 -4447.79 50.6822 -71.7267 50.6822 -3949.88 GPRESSURE: 1850 -4372.61 -57.4847 -75.0507 -56.8257 -4450.61 47.517 -76.0929 49.5016 -3952.25 TIMING: 1850 CPU: 21.2889, 0.0108713/step Wall: 21.2889, 0.0108713/step, 0.00649257 hours remaining, 3762.484375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1850 3164.9846 4022.5677 5621.6237 12.6549 -109881.5285 4602.0847 0.0000 0.0000 0.0000 -92457.6129 0.0000 -92457.6129 -92457.6129 0.0000 -4256.4408 -4258.4882 369451.9076 -4256.4408 -4258.4882 LINE MINIMIZER BRACKET: DX 1.01444e-05 2.49895e-05 DU -0.00673173 0.00843533 DUDX -66.2694 50.7437 339.416 PRESSURE: 1851 -4371.65 -53.9728 -71.7277 -53.9728 -4447.79 50.6872 -71.7277 50.6872 -3949.89 GPRESSURE: 1851 -4372.61 -57.485 -75.0503 -56.8286 -4450.61 47.5196 -76.0936 49.5046 -3952.26 ENERGY: 1851 3164.9819 4022.5688 5621.6237 12.6549 -109881.5245 4602.0819 0.0000 0.0000 0.0000 -92457.6133 0.0000 -92457.6133 -92457.6133 0.0000 -4256.4444 -4258.4905 369451.9076 -4256.4444 -4258.4905 LINE MINIMIZER BRACKET: DX 9.12995e-06 1.01444e-06 DU -0.00708424 0.000352501 DUDX -66.2694 39.0299 50.7437 PRESSURE: 1852 -4371.65 -53.9789 -71.7278 -53.9789 -4447.79 50.6914 -71.7278 50.6914 -3949.9 GPRESSURE: 1852 -4372.61 -57.4858 -75.0492 -56.8316 -4450.6 47.5217 -76.0935 49.5071 -3952.27 ENERGY: 1852 3164.9795 4022.5698 5621.6238 12.6549 -109881.5200 4602.0794 0.0000 0.0000 0.0000 -92457.6126 0.0000 -92457.6126 -92457.6126 0.0000 -4256.4465 -4258.4915 369451.9076 -4256.4465 -4258.4915 LINE MINIMIZER BRACKET: DX 9.12995e-07 1.01444e-06 DU -0.000664632 0.000352501 DUDX 28.4962 39.0299 50.7437 PRESSURE: 1853 -4371.65 -53.9728 -71.7277 -53.9728 -4447.79 50.6872 -71.7277 50.6872 -3949.89 GPRESSURE: 1853 -4372.61 -57.485 -75.0503 -56.8286 -4450.61 47.5196 -76.0936 49.5046 -3952.26 ENERGY: 1853 3164.9819 4022.5688 5621.6237 12.6549 -109881.5245 4602.0819 0.0000 0.0000 0.0000 -92457.6133 0.0000 -92457.6133 -92457.6133 0.0000 -4256.4444 -4258.4905 369451.9076 -4256.4444 -4258.4905 LINE MINIMIZER REDUCING GRADIENT FROM 10751.7 TO 10.7517 PRESSURE: 1854 -4377.8 -53.3087 -70.9704 -53.3087 -4453.01 51.0406 -70.9704 51.0406 -3956.51 GPRESSURE: 1854 -4372.96 -57.1065 -73.8282 -56.0132 -4449.54 48.2787 -74.2051 50.6096 -3953.44 ENERGY: 1854 3166.4833 4023.2683 5621.5570 12.6770 -109887.4096 4602.7402 0.0000 0.0000 0.0000 -92460.6838 0.0000 -92460.6838 -92460.6838 0.0000 -4262.4405 -4258.6476 369451.9076 -4262.4405 -4258.6476 PRESSURE: 1855 -4384.56 -52.6892 -70.1736 -52.6892 -4458.94 51.4063 -70.1736 51.4063 -3963.83 GPRESSURE: 1855 -4373.36 -56.7625 -72.5435 -55.2256 -4448.6 49.0595 -72.2558 51.7336 -3954.74 ENERGY: 1855 3168.6176 4024.2429 5621.5019 12.7043 -109893.3772 4603.4601 0.0000 0.0000 0.0000 -92462.8504 0.0000 -92462.8504 -92462.8504 0.0000 -4269.1078 -4258.8990 369451.9076 -4269.1078 -4258.8990 PRESSURE: 1856 -4399.98 -51.4647 -68.6464 -51.4647 -4472.62 51.8951 -68.6464 51.8951 -3980.36 GPRESSURE: 1856 -4374.32 -56.0492 -69.9466 -53.6195 -4446.75 50.3986 -68.3285 53.7507 -3957.56 ENERGY: 1856 3174.7868 4027.0173 5621.4265 12.7745 -109905.4329 4605.0901 0.0000 0.0000 0.0000 -92464.3377 0.0000 -92464.3377 -92464.3377 0.0000 -4284.3199 -4259.5435 369451.9076 -4284.3199 -4259.5435 PRESSURE: 1857 -4438.03 -49.1951 -65.7503 -49.1951 -4507.46 52.9744 -65.7503 52.9744 -4020.63 GPRESSURE: 1857 -4376.58 -54.6247 -64.5549 -50.3709 -4443.45 53.273 -60.3117 57.9756 -3963.62 ENERGY: 1857 3194.7510 4035.8651 5621.4136 12.9775 -109929.8576 4609.1510 0.0000 0.0000 0.0000 -92455.6995 0.0000 -92455.6995 -92455.6995 0.0000 -4322.0387 -4261.2155 369451.9076 -4322.0387 -4261.2155 LINE MINIMIZER BRACKET: DX 0.000669384 0.00133877 DU -1.48733 8.6382 DUDX -5028.31 714.975 12280.3 PRESSURE: 1858 -4397.96 -51.6017 -68.8066 -51.6017 -4470.77 51.8284 -68.8066 51.8284 -3978.16 GPRESSURE: 1858 -4374.18 -56.1255 -70.2429 -53.8077 -4446.91 50.2262 -68.7874 53.4955 -3957.15 ENERGY: 1858 3173.9003 4026.6208 5621.4332 12.7648 -109903.9212 4604.8779 0.0000 0.0000 0.0000 -92464.3241 0.0000 -92464.3241 -92464.3241 0.0000 -4282.2973 -4259.4170 369451.9076 -4282.2973 -4259.4170 LINE MINIMIZER BRACKET: DX 8.14789e-05 0.00133877 DU -0.0135549 8.6382 DUDX 14.4785 714.975 12280.3 PRESSURE: 1859 -4399.98 -51.4647 -68.6464 -51.4647 -4472.62 51.8951 -68.6464 51.8951 -3980.36 GPRESSURE: 1859 -4374.32 -56.0492 -69.9466 -53.6195 -4446.75 50.3987 -68.3285 53.7507 -3957.56 ENERGY: 1859 3174.7868 4027.0173 5621.4265 12.7745 -109905.4329 4605.0901 0.0000 0.0000 0.0000 -92464.3376 0.0000 -92464.3376 -92464.3376 0.0000 -4284.3199 -4259.5435 369451.9076 -4284.3199 -4259.5435 LINE MINIMIZER REDUCING GRADIENT FROM 11828.9 TO 11.8289 PRESSURE: 1860 -4400.79 -52.8423 -72.0376 -52.8423 -4474.79 50.5152 -72.0376 50.5152 -3982.82 GPRESSURE: 1860 -4375.09 -56.4947 -73.0278 -53.7443 -4451.42 48.5065 -71.0213 51.7653 -3962.47 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1860 3173.8809 4029.6959 5621.1944 12.8233 -109913.6629 4606.5717 0.0000 0.0000 0.0000 -92469.4967 0.0000 -92469.4967 -92469.4967 0.0000 -4286.1359 -4262.9945 369451.9076 -4286.1359 -4262.9945 PRESSURE: 1861 -4404.39 -54.4835 -75.4182 -54.4835 -4479.73 48.9811 -75.4182 48.9811 -3988.16 GPRESSURE: 1861 -4375.93 -57.0587 -75.9987 -53.9716 -4456.13 46.55 -73.6182 49.7012 -3967.73 ENERGY: 1861 3175.7677 4033.5175 5621.0054 12.8966 -109922.0432 4608.3531 0.0000 0.0000 0.0000 -92470.5027 0.0000 -92470.5027 -92470.5027 0.0000 -4290.7606 -4266.5975 369451.9076 -4290.7606 -4266.5975 PRESSURE: 1862 -4420.51 -58.4432 -82.2617 -58.4432 -4497.94 45.2937 -82.2617 45.2937 -4006.69 GPRESSURE: 1862 -4378.31 -58.4171 -81.7549 -54.6392 -4465.72 42.2845 -78.6008 45.189 -3978.53 ENERGY: 1862 3187.9768 4044.5806 5620.7560 13.1172 -109939.2560 4612.8817 0.0000 0.0000 0.0000 -92459.9438 0.0000 -92459.9438 -92459.9438 0.0000 -4308.3810 -4274.1872 369451.9076 -4308.3810 -4274.1872 LINE MINIMIZER BRACKET: DX 0.000611109 0.00122222 DU -1.00602 10.559 DUDX -5021.06 1822.62 15657.1 PRESSURE: 1863 -4403.23 -54.0496 -74.5311 -54.0496 -4478.22 49.396 -74.5311 49.396 -3986.51 GPRESSURE: 1863 -4375.76 -56.9181 -75.2275 -53.9261 -4454.94 47.0673 -72.9445 50.2476 -3966.35 ENERGY: 1863 3175.0009 4032.4030 5621.0509 12.8750 -109919.8717 4607.8552 0.0000 0.0000 0.0000 -92470.6868 0.0000 -92470.6868 -92470.6868 0.0000 -4289.3211 -4265.6841 369451.9076 -4289.3211 -4265.6841 LINE MINIMIZER BRACKET: DX 0.000450563 0.000160546 DU -1.19007 0.184046 DUDX -5021.06 20.4362 1822.62 PRESSURE: 1864 -4402.92 -53.9105 -74.2678 -53.9105 -4477.79 49.5155 -74.2678 49.5155 -3986.07 GPRESSURE: 1864 -4375.7 -56.8612 -74.9962 -53.8923 -4454.57 47.2147 -72.74 50.4047 -3965.95 ENERGY: 1864 3174.8205 4032.1043 5621.0642 12.8692 -109919.2410 4607.7193 0.0000 0.0000 0.0000 -92470.6634 0.0000 -92470.6634 -92470.6634 0.0000 -4288.9275 -4265.4047 369451.9076 -4288.9275 -4265.4047 LINE MINIMIZER BRACKET: DX 4.50563e-05 0.000160546 DU -0.0233322 0.184046 DUDX -484.548 20.4362 1822.62 PRESSURE: 1865 -4403.21 -54.0425 -74.5004 -54.0425 -4478.19 49.411 -74.5004 49.411 -3986.47 GPRESSURE: 1865 -4375.77 -56.9191 -75.2006 -53.9294 -4454.92 47.0852 -72.9193 50.2661 -3966.31 ENERGY: 1865 3174.9822 4032.3728 5621.0522 12.8744 -109919.8182 4607.8415 0.0000 0.0000 0.0000 -92470.6950 0.0000 -92470.6950 -92470.6950 0.0000 -4289.2910 -4265.6661 369451.9076 -4289.2910 -4265.6661 LINE MINIMIZER BRACKET: DX 4.05506e-05 4.50563e-06 DU -0.0315718 0.00823959 DUDX -484.548 -30.0201 20.4362 PRESSURE: 1866 -4403.22 -54.045 -74.5036 -54.045 -4478.19 49.4108 -74.5036 49.4108 -3986.47 GPRESSURE: 1866 -4375.77 -56.9207 -75.2033 -53.931 -4454.92 47.0846 -72.922 50.2655 -3966.32 ENERGY: 1866 3174.9840 4032.3758 5621.0521 12.8745 -109919.8229 4607.8429 0.0000 0.0000 0.0000 -92470.6936 0.0000 -92470.6936 -92470.6936 0.0000 -4289.2934 -4265.6673 369451.9076 -4289.2934 -4265.6673 LINE MINIMIZER BRACKET: DX 4.05506e-05 4.50563e-07 DU -0.0315718 0.00141246 DUDX -484.548 -30.0201 -24.9701 PRESSURE: 1867 -4403.21 -54.0425 -74.5004 -54.0425 -4478.19 49.411 -74.5004 49.411 -3986.47 GPRESSURE: 1867 -4375.77 -56.9191 -75.2006 -53.9294 -4454.92 47.0852 -72.9193 50.2661 -3966.31 ENERGY: 1867 3174.9822 4032.3728 5621.0522 12.8744 -109919.8182 4607.8415 0.0000 0.0000 0.0000 -92470.6950 0.0000 -92470.6950 -92470.6950 0.0000 -4289.2910 -4265.6661 369451.9076 -4289.2910 -4265.6661 LINE MINIMIZER REDUCING GRADIENT FROM 10225.4 TO 10.2254 PRESSURE: 1868 -4385.9 -57.3012 -74.6674 -57.3012 -4458.73 44.4133 -74.6674 44.4133 -3964.47 GPRESSURE: 1868 -4378.51 -59.9365 -73.6811 -56.8426 -4456.57 46.3417 -71.9767 46.1554 -3962.2 ENERGY: 1868 3167.0594 4033.2959 5620.7047 12.8259 -109918.0971 4608.5860 0.0000 0.0000 0.0000 -92475.6252 0.0000 -92475.6252 -92475.6252 0.0000 -4269.6973 -4265.7611 369451.9076 -4269.6973 -4265.7611 PRESSURE: 1869 -4371.01 -60.6715 -74.9163 -60.6715 -4441.53 39.2811 -74.9163 39.2811 -3944.7 GPRESSURE: 1869 -4381.51 -62.9615 -72.1008 -59.7552 -4458.29 45.5248 -70.9761 41.9684 -3958.19 ENERGY: 1869 3161.8529 4035.2827 5620.3999 12.8063 -109916.4638 4609.5756 0.0000 0.0000 0.0000 -92476.5464 0.0000 -92476.5464 -92476.5464 0.0000 -4252.4137 -4265.9981 369451.9076 -4252.4137 -4265.9981 PRESSURE: 1870 -4347.93 -67.657 -75.7384 -67.657 -4413.8 28.3722 -75.7384 28.3722 -3912.05 GPRESSURE: 1870 -4387.66 -68.9368 -68.8405 -65.464 -4461.82 43.3877 -68.8853 33.1063 -3950.64 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1870 3159.5968 4042.4490 5619.9189 12.8545 -109913.3298 4612.3415 0.0000 0.0000 0.0000 -92466.1690 0.0000 -92466.1690 -92466.1690 0.0000 -4224.5943 -4266.7066 369451.9076 -4224.5943 -4266.7066 LINE MINIMIZER BRACKET: DX 0.000674133 0.00134827 DU -0.921195 10.3774 DUDX -4296.03 1649.44 13616 PRESSURE: 1871 -4374.84 -59.7055 -74.8682 -59.7055 -4446.08 40.745 -74.8682 40.745 -3949.89 GPRESSURE: 1871 -4380.66 -62.1011 -72.5673 -58.9279 -4457.9 45.8052 -71.2815 43.1718 -3959.29 ENERGY: 1871 3163.0068 4034.6337 5620.4790 12.8088 -109916.9288 4609.2799 0.0000 0.0000 0.0000 -92476.7206 0.0000 -92476.7206 -92476.7206 0.0000 -4256.9394 -4265.9499 369451.9076 -4256.9394 -4265.9499 LINE MINIMIZER BRACKET: DX 0.000489788 0.000184345 DU -1.09539 0.1742 DUDX -4296.03 22.0438 1649.44 PRESSURE: 1872 -4375.84 -59.4491 -74.8596 -59.4491 -4447.31 41.1095 -74.8596 41.1095 -3951.26 GPRESSURE: 1872 -4380.39 -61.8712 -72.6956 -58.706 -4457.78 45.856 -71.3649 43.4681 -3959.54 ENERGY: 1872 3163.3475 4034.4747 5620.5006 12.8098 -109917.0215 4609.2046 0.0000 0.0000 0.0000 -92476.6844 0.0000 -92476.6844 -92476.6844 0.0000 -4258.1374 -4265.9047 369451.9076 -4258.1374 -4265.9047 LINE MINIMIZER BRACKET: DX 4.89788e-05 0.000184345 DU -0.0362077 0.1742 DUDX -410.14 22.0438 1649.44 PRESSURE: 1873 -4374.92 -59.6852 -74.8645 -59.6852 -4446.21 40.7874 -74.8645 40.7874 -3950.02 GPRESSURE: 1873 -4380.62 -62.0832 -72.5778 -58.9113 -4457.89 45.8169 -71.287 43.2073 -3959.31 ENERGY: 1873 3163.0402 4034.6175 5620.4812 12.8089 -109916.9293 4609.2723 0.0000 0.0000 0.0000 -92476.7092 0.0000 -92476.7092 -92476.7092 0.0000 -4257.0496 -4265.9361 369451.9076 -4257.0496 -4265.9361 LINE MINIMIZER BRACKET: DX 4.89788e-06 0.000184345 DU -0.0114077 0.1742 DUDX -21.2278 22.0438 1649.44 PRESSURE: 1874 -4374.85 -59.7047 -74.8674 -59.7047 -4446.1 40.7476 -74.8674 40.7476 -3949.9 GPRESSURE: 1874 -4380.65 -62.1003 -72.568 -58.9276 -4457.9 45.8044 -71.2815 43.1739 -3959.29 ENERGY: 1874 3163.0101 4034.6321 5620.4792 12.8088 -109916.9298 4609.2792 0.0000 0.0000 0.0000 -92476.7204 0.0000 -92476.7204 -92476.7204 0.0000 -4256.9513 -4265.9495 369451.9076 -4256.9513 -4265.9495 LINE MINIMIZER BRACKET: DX 4.89788e-07 0.000184345 DU -0.000237413 0.1742 DUDX 17.7162 22.0438 1649.44 PRESSURE: 1875 -4374.84 -59.7055 -74.8682 -59.7055 -4446.08 40.745 -74.8682 40.745 -3949.89 GPRESSURE: 1875 -4380.66 -62.1011 -72.5673 -58.9279 -4457.9 45.8052 -71.2815 43.1718 -3959.29 ENERGY: 1875 3163.0068 4034.6337 5620.4790 12.8088 -109916.9288 4609.2799 0.0000 0.0000 0.0000 -92476.7206 0.0000 -92476.7206 -92476.7206 0.0000 -4256.9394 -4265.9499 369451.9076 -4256.9394 -4265.9499 LINE MINIMIZER REDUCING GRADIENT FROM 11815 TO 11.815 PRESSURE: 1876 -4365.45 -58.3302 -76.7078 -58.3302 -4435.94 42.8563 -76.7078 42.8563 -3948.01 GPRESSURE: 1876 -4378.4 -63.0773 -74.0056 -60.2668 -4457.17 47.374 -71.8628 42.9933 -3959.18 ENERGY: 1876 3159.6886 4035.9943 5620.1956 12.7520 -109920.9457 4610.5410 0.0000 0.0000 0.0000 -92481.7743 0.0000 -92481.7743 -92481.7743 0.0000 -4249.8013 -4264.9176 369451.9076 -4249.8013 -4264.9176 PRESSURE: 1877 -4358.68 -56.9748 -78.7132 -56.9748 -4428.55 44.9437 -78.7132 44.9437 -3948.91 GPRESSURE: 1877 -4376.32 -63.9698 -75.5011 -61.4996 -4456.66 48.978 -72.4993 42.8627 -3959.46 ENERGY: 1877 3159.2026 4038.5593 5619.9826 12.7138 -109925.1375 4612.0789 0.0000 0.0000 0.0000 -92482.6002 0.0000 -92482.6002 -92482.6002 0.0000 -4245.3837 -4264.1466 369451.9076 -4245.3837 -4264.1466 PRESSURE: 1878 -4352.81 -54.8707 -82.9486 -54.8707 -4421.82 48.8733 -82.9486 48.8733 -3958.57 GPRESSURE: 1878 -4372.52 -66.0579 -78.3736 -64.1945 -4456.07 52.1333 -73.656 42.5523 -3960.65 ENERGY: 1878 3166.7436 4047.2908 5619.7674 12.6927 -109933.8050 4616.0531 0.0000 0.0000 0.0000 -92471.2575 0.0000 -92471.2575 -92471.2575 0.0000 -4244.3983 -4263.0797 369451.9076 -4244.3983 -4263.0797 LINE MINIMIZER BRACKET: DX 0.000615416 0.00123083 DU -0.82584 11.3427 DUDX -4830.97 2173.99 16277.3 PRESSURE: 1879 -4360.43 -57.373 -78.0511 -57.373 -4430.53 44.2926 -78.0511 44.2926 -3948.3 GPRESSURE: 1879 -4376.87 -63.6821 -75.0083 -61.1132 -4456.78 48.4657 -72.2698 42.8912 -3959.31 ENERGY: 1879 3159.0503 4037.6379 5620.0410 12.7236 -109923.7852 4611.5729 0.0000 0.0000 0.0000 -92482.7596 0.0000 -92482.7596 -92482.7596 0.0000 -4246.4205 -4264.3194 369451.9076 -4246.4205 -4264.3194 LINE MINIMIZER BRACKET: DX 0.000425151 0.000190265 DU -0.985233 0.159393 DUDX -4830.97 5.92839 2173.99 LINE MINIMIZER REDUCING GRADIENT FROM 11089.8 TO 11.0898 PRESSURE: 1880 -4376.89 -55.1552 -77.2644 -55.1552 -4453.6 45.7673 -77.2644 45.7673 -3960.64 GPRESSURE: 1880 -4377.02 -60.209 -74.66 -59.1781 -4463.21 47.7225 -70.6587 42.1585 -3956.67 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1880 3164.0812 4039.9206 5619.9157 12.6466 -109937.2019 4612.9649 0.0000 0.0000 0.0000 -92487.6728 0.0000 -92487.6728 -92487.6728 0.0000 -4263.7117 -4265.6356 369451.9076 -4263.7117 -4265.6356 PRESSURE: 1881 -4395.69 -52.9922 -76.6024 -52.9922 -4478.98 47.0966 -76.6024 47.0966 -3975.52 GPRESSURE: 1881 -4377.12 -56.6723 -74.3042 -57.1665 -4469.6 46.9215 -69.0295 41.3835 -3954.26 ENERGY: 1881 3172.0797 4043.2618 5619.8541 12.5908 -109950.5979 4614.6196 0.0000 0.0000 0.0000 -92488.1920 0.0000 -92488.1920 -92488.1920 0.0000 -4283.3973 -4266.9919 369451.9076 -4283.3973 -4266.9919 PRESSURE: 1882 -4441.22 -48.9541 -75.563 -48.9541 -4537.2 49.1816 -75.563 49.1816 -4012.7 GPRESSURE: 1882 -4378.09 -49.5374 -73.5124 -53.0385 -4482.78 45.0117 -65.6333 39.5183 -3949.9 ENERGY: 1882 3196.9881 4053.1307 5619.9233 12.5423 -109977.7812 4618.7772 0.0000 0.0000 0.0000 -92476.4197 0.0000 -92476.4197 -92476.4197 0.0000 -4330.3750 -4270.2573 369451.9076 -4330.3750 -4270.2573 LINE MINIMIZER BRACKET: DX 0.000630465 0.00126093 DU -0.51921 11.7724 DUDX -4310.87 2492.29 16208 PRESSURE: 1883 -4388.29 -53.7792 -76.881 -53.7792 -4469.16 46.6041 -76.881 46.6041 -3969.62 GPRESSURE: 1883 -4377.02 -57.9902 -74.4799 -57.9089 -4467.19 47.22 -69.691 41.6739 -3955.13 ENERGY: 1883 3168.7257 4041.8818 5619.8698 12.6093 -109945.5360 4613.9660 0.0000 0.0000 0.0000 -92488.4835 0.0000 -92488.4835 -92488.4835 0.0000 -4275.6879 -4266.4475 369451.9076 -4275.6879 -4266.4475 LINE MINIMIZER BRACKET: DX 0.000393525 0.00023694 DU -0.810693 0.291483 DUDX -4310.87 -67.5153 2492.29 PRESSURE: 1884 -4388.98 -53.7096 -76.8486 -53.7096 -4470.14 46.6677 -76.8486 46.6677 -3970.18 GPRESSURE: 1884 -4377 -57.8688 -74.4581 -57.8442 -4467.45 47.2039 -69.6215 41.6586 -3955.02 ENERGY: 1884 3169.0422 4042.0131 5619.8678 12.6073 -109946.0312 4614.0296 0.0000 0.0000 0.0000 -92488.4713 0.0000 -92488.4713 -92488.4713 0.0000 -4276.4320 -4266.4895 369451.9076 -4276.4320 -4266.4895 LINE MINIMIZER BRACKET: DX 0.000393525 2.3694e-05 DU -0.810693 0.0122554 DUDX -4310.87 -67.5153 188.212 PRESSURE: 1885 -4388.35 -53.7703 -76.8777 -53.7703 -4469.25 46.6078 -76.8777 46.6078 -3969.67 GPRESSURE: 1885 -4377.01 -57.9761 -74.4781 -57.9008 -4467.21 47.2159 -69.6837 41.6691 -3955.11 ENERGY: 1885 3168.7571 4041.8949 5619.8696 12.6091 -109945.5798 4613.9723 0.0000 0.0000 0.0000 -92488.4768 0.0000 -92488.4768 -92488.4768 0.0000 -4275.7561 -4266.4455 369451.9076 -4275.7561 -4266.4455 LINE MINIMIZER BRACKET: DX 0.000393525 2.3694e-06 DU -0.810693 0.00668836 DUDX -4310.87 -67.5153 -41.9656 PRESSURE: 1886 -4388.29 -53.7792 -76.881 -53.7792 -4469.16 46.6041 -76.881 46.6041 -3969.62 GPRESSURE: 1886 -4377.02 -57.9902 -74.4799 -57.9089 -4467.19 47.22 -69.691 41.6739 -3955.13 ENERGY: 1886 3168.7257 4041.8818 5619.8698 12.6093 -109945.5360 4613.9660 0.0000 0.0000 0.0000 -92488.4835 0.0000 -92488.4835 -92488.4835 0.0000 -4275.6879 -4266.4475 369451.9076 -4275.6879 -4266.4475 LINE MINIMIZER REDUCING GRADIENT FROM 9758.17 TO 9.75817 PRESSURE: 1887 -4393.37 -54.1717 -77.7315 -54.1717 -4471.88 44.9185 -77.7315 44.9185 -3970.2 GPRESSURE: 1887 -4378.75 -55.6854 -76.9905 -56.8524 -4462.93 46.9436 -72.3732 41.5898 -3954.27 ENERGY: 1887 3170.7181 4041.2333 5619.7351 12.5935 -109952.5507 4615.0076 0.0000 0.0000 0.0000 -92493.2631 0.0000 -92493.2631 -92493.2631 0.0000 -4278.4809 -4265.3167 369451.9076 -4278.4809 -4265.3167 PRESSURE: 1888 -4400.49 -54.6175 -78.7453 -54.6175 -4476.69 42.9848 -78.7453 42.9848 -3972.69 GPRESSURE: 1888 -4380.4 -53.2959 -79.5487 -55.6979 -4458.72 46.5008 -75.1024 41.3323 -3953.33 ENERGY: 1888 3175.1819 4041.4288 5619.6328 12.6044 -109959.5043 4616.2709 0.0000 0.0000 0.0000 -92494.3855 0.0000 -92494.3855 -92494.3855 0.0000 -4283.2894 -4264.1484 369451.9076 -4283.2894 -4264.1484 PRESSURE: 1889 -4421.83 -56.0854 -80.9738 -56.0854 -4492.88 38.8702 -80.9738 38.8702 -3984.42 GPRESSURE: 1889 -4384.49 -48.684 -84.5029 -53.5488 -4450.7 45.5826 -80.4236 40.7707 -3952.13 ENERGY: 1889 3191.5314 4044.3561 5619.5256 12.7058 -109973.9887 4619.5061 0.0000 0.0000 0.0000 -92486.3638 0.0000 -92486.3638 -92486.3638 0.0000 -4299.7109 -4262.4385 369451.9076 -4299.7109 -4262.4385 LINE MINIMIZER BRACKET: DX 0.000664305 0.00132861 DU -1.12241 8.02162 DUDX -4471.86 830.854 11507.8 PRESSURE: 1890 -4399.18 -54.5054 -78.5834 -54.5054 -4475.8 43.3585 -78.5834 43.3585 -3972.22 GPRESSURE: 1890 -4380.14 -53.6615 -79.1399 -55.8598 -4459.46 46.6239 -74.6672 41.425 -3953.56 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1890 3174.2761 4041.3384 5619.6475 12.6007 -109958.4020 4616.0470 0.0000 0.0000 0.0000 -92494.4923 0.0000 -92494.4923 -92494.4923 0.0000 -4282.4001 -4264.3858 369451.9076 -4282.4001 -4264.3858 LINE MINIMIZER BRACKET: DX 0.000554813 0.000109492 DU -1.22927 0.10686 DUDX -4471.86 -44.2592 830.854 PRESSURE: 1891 -4399.31 -54.5184 -78.6094 -54.5184 -4475.88 43.3308 -78.6094 43.3308 -3972.27 GPRESSURE: 1891 -4380.17 -53.6279 -79.1905 -55.8449 -4459.38 46.6202 -74.7199 41.4251 -3953.54 ENERGY: 1891 3174.3636 4041.3465 5619.6460 12.6011 -109958.5132 4616.0691 0.0000 0.0000 0.0000 -92494.4869 0.0000 -92494.4869 -92494.4869 0.0000 -4282.4874 -4264.3630 369451.9076 -4282.4874 -4264.3630 LINE MINIMIZER BRACKET: DX 0.000554813 1.09492e-05 DU -1.22927 0.00539582 DUDX -4471.86 -44.2592 43.2494 PRESSURE: 1892 -4399.2 -54.5061 -78.5862 -54.5061 -4475.81 43.3547 -78.5862 43.3547 -3972.22 GPRESSURE: 1892 -4380.14 -53.6574 -79.145 -55.8578 -4459.45 46.6225 -74.6727 41.4241 -3953.56 ENERGY: 1892 3174.2848 4041.3392 5619.6473 12.6008 -109958.4133 4616.0492 0.0000 0.0000 0.0000 -92494.4920 0.0000 -92494.4920 -92494.4920 0.0000 -4282.4089 -4264.3837 369451.9076 -4282.4089 -4264.3837 LINE MINIMIZER BRACKET: DX 0.000554813 1.09492e-06 DU -1.22927 0.000346075 DUDX -4471.86 -44.2592 -35.5006 PRESSURE: 1893 -4399.18 -54.5054 -78.5834 -54.5054 -4475.8 43.3585 -78.5834 43.3585 -3972.22 GPRESSURE: 1893 -4380.14 -53.6615 -79.1399 -55.8598 -4459.46 46.6239 -74.6672 41.4249 -3953.56 ENERGY: 1893 3174.2761 4041.3384 5619.6475 12.6007 -109958.4020 4616.0470 0.0000 0.0000 0.0000 -92494.4923 0.0000 -92494.4923 -92494.4923 0.0000 -4282.4001 -4264.3858 369451.9076 -4282.4001 -4264.3858 LINE MINIMIZER REDUCING GRADIENT FROM 10075.2 TO 10.0752 PRESSURE: 1894 -4380.35 -58.9692 -75.8089 -58.9692 -4456.33 45.5084 -75.8089 45.5084 -3961 GPRESSURE: 1894 -4379.18 -57.6976 -78.0474 -60.4772 -4456.27 48.2677 -74.9892 43.6755 -3955.33 ENERGY: 1894 3168.8575 4037.0977 5619.5023 12.6455 -109954.3729 4617.1349 0.0000 0.0000 0.0000 -92499.1351 0.0000 -92499.1351 -92499.1351 0.0000 -4265.8934 -4263.5949 369451.9076 -4265.8934 -4263.5949 PRESSURE: 1895 -4363.9 -63.5439 -73.205 -63.5439 -4439.1 47.6132 -73.205 47.6132 -3952.1 GPRESSURE: 1895 -4378.47 -61.7485 -76.9893 -65.1096 -4453.23 49.9077 -75.3702 45.9121 -3957.32 ENERGY: 1895 3165.9447 4033.8836 5619.3901 12.7057 -109950.4791 4618.4458 0.0000 0.0000 0.0000 -92500.1092 0.0000 -92500.1092 -92500.1092 0.0000 -4251.7000 -4263.0050 369451.9076 -4251.7000 -4263.0050 PRESSURE: 1896 -4337.39 -72.9013 -68.4154 -72.9013 -4410.88 51.6692 -68.4154 51.6692 -3941.28 GPRESSURE: 1896 -4377.07 -69.7545 -74.9294 -74.3162 -4447.05 53.1699 -76.1774 50.3695 -3961.94 ENERGY: 1896 3167.6508 4030.5296 5619.2652 12.8730 -109942.7437 4621.7780 0.0000 0.0000 0.0000 -92490.6472 0.0000 -92490.6472 -92490.6472 0.0000 -4229.8494 -4262.0221 369451.9076 -4229.8494 -4262.0221 LINE MINIMIZER BRACKET: DX 0.000642963 0.00128593 DU -0.974049 9.46198 DUDX -4289.09 1511.95 13183.1 PRESSURE: 1897 -4367.74 -62.3833 -73.8557 -62.3833 -4443.18 47.0796 -73.8557 47.0796 -3954.08 GPRESSURE: 1897 -4378.58 -60.7271 -77.2663 -63.9435 -4453.97 49.4855 -75.2843 45.3441 -3956.78 ENERGY: 1897 3166.4373 4034.5902 5619.4150 12.6892 -109951.4143 4618.0970 0.0000 0.0000 0.0000 -92500.1855 0.0000 -92500.1855 -92500.1855 0.0000 -4255.0028 -4263.1081 369451.9076 -4255.0028 -4263.1081 LINE MINIMIZER BRACKET: DX 0.000482381 0.000160582 DU -1.05043 0.0763855 DUDX -4289.09 61.2242 1511.95 PRESSURE: 1898 -4368.9 -62.0432 -74.0357 -62.0432 -4444.44 46.9232 -74.0357 46.9232 -3954.72 GPRESSURE: 1898 -4378.59 -60.4303 -77.3331 -63.5995 -4454.19 49.362 -75.243 45.1779 -3956.63 ENERGY: 1898 3166.6158 4034.8150 5619.4229 12.6845 -109951.6949 4617.9950 0.0000 0.0000 0.0000 -92500.1618 0.0000 -92500.1618 -92500.1618 0.0000 -4256.0211 -4263.1391 369451.9076 -4256.0211 -4263.1391 LINE MINIMIZER BRACKET: DX 4.82381e-05 0.000160582 DU -0.0237499 0.0763855 DUDX -374.176 61.2242 1511.95 PRESSURE: 1899 -4367.87 -62.3463 -73.8721 -62.3463 -4443.31 47.0597 -73.8721 47.0597 -3954.16 GPRESSURE: 1899 -4378.59 -60.6947 -77.2716 -63.9062 -4453.99 49.4693 -75.2785 45.3231 -3956.78 ENERGY: 1899 3166.4545 4034.6125 5619.4158 12.6887 -109951.4496 4618.0867 0.0000 0.0000 0.0000 -92500.1914 0.0000 -92500.1914 -92500.1914 0.0000 -4255.1117 -4263.1191 369451.9076 -4255.1117 -4263.1191 LINE MINIMIZER BRACKET: DX 4.34143e-05 4.82381e-06 DU -0.0296296 0.00587971 DUDX -374.176 17.6411 61.2242 PRESSURE: 1900 -4367.97 -62.3166 -73.8878 -62.3166 -4443.42 47.0482 -73.8878 47.0482 -3954.2 GPRESSURE: 1900 -4378.59 -60.6687 -77.2773 -63.8761 -4454 49.4605 -75.2745 45.3107 -3956.75 TIMING: 1900 CPU: 21.8397, 0.0110143/step Wall: 21.8397, 0.0110143/step, 0.006425 hours remaining, 3762.484375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1900 3166.4701 4034.6325 5619.4165 12.6883 -109951.4664 4618.0775 0.0000 0.0000 0.0000 -92500.1815 0.0000 -92500.1815 -92500.1815 0.0000 -4255.1941 -4263.1129 369451.9076 -4255.1941 -4263.1129 LINE MINIMIZER BRACKET: DX 4.34143e-06 4.82381e-06 DU -0.00994037 0.00587971 DUDX -21.5229 17.6411 61.2242 PRESSURE: 1901 -4367.88 -62.3438 -73.8733 -62.3438 -4443.32 47.0586 -73.8733 47.0586 -3954.17 GPRESSURE: 1901 -4378.59 -60.6927 -77.272 -63.9037 -4453.99 49.4685 -75.2778 45.3219 -3956.78 ENERGY: 1901 3166.4561 4034.6145 5619.4159 12.6887 -109951.4513 4618.0858 0.0000 0.0000 0.0000 -92500.1904 0.0000 -92500.1904 -92500.1904 0.0000 -4255.1199 -4263.1184 369451.9076 -4255.1199 -4263.1184 LINE MINIMIZER BRACKET: DX 4.34143e-07 4.82381e-06 DU -0.000977132 0.00587971 DUDX 13.7181 17.6411 61.2242 PRESSURE: 1902 -4367.87 -62.3463 -73.8721 -62.3463 -4443.31 47.0597 -73.8721 47.0597 -3954.16 GPRESSURE: 1902 -4378.59 -60.6947 -77.2716 -63.9062 -4453.99 49.4693 -75.2785 45.3231 -3956.78 ENERGY: 1902 3166.4545 4034.6125 5619.4158 12.6887 -109951.4496 4618.0867 0.0000 0.0000 0.0000 -92500.1914 0.0000 -92500.1914 -92500.1914 0.0000 -4255.1117 -4263.1191 369451.9076 -4255.1117 -4263.1191 LINE MINIMIZER REDUCING GRADIENT FROM 10895.1 TO 10.8951 PRESSURE: 1903 -4356.01 -61.5318 -72.3948 -61.5318 -4434.43 46.6918 -72.3948 46.6918 -3940.21 GPRESSURE: 1903 -4373.35 -58.814 -75.9461 -62.6226 -4449.32 48.0666 -75.3 44.5326 -3948.57 ENERGY: 1903 3163.8044 4030.8407 5619.2748 12.7243 -109950.1890 4618.7667 0.0000 0.0000 0.0000 -92504.7781 0.0000 -92504.7781 -92504.7781 0.0000 -4243.5489 -4257.0798 369451.9076 -4243.5489 -4257.0798 PRESSURE: 1904 -4346.75 -60.711 -71.0306 -60.711 -4427.97 46.0961 -71.0306 46.0961 -3928.68 GPRESSURE: 1904 -4368.29 -56.7958 -74.6593 -61.2076 -4444.77 46.4915 -75.3546 43.5694 -3940.56 ENERGY: 1904 3163.9183 4028.2104 5619.1828 12.7749 -109949.0102 4619.6919 0.0000 0.0000 0.0000 -92505.2320 0.0000 -92505.2320 -92505.2320 0.0000 -4234.4660 -4251.2065 369451.9076 -4234.4660 -4251.2065 PRESSURE: 1905 -4336.05 -59.6326 -68.2961 -59.6326 -4422.07 44.3192 -68.2961 44.3192 -3912.98 GPRESSURE: 1905 -4358.7 -52.9367 -71.8464 -58.5684 -4435.77 42.8922 -75.2274 41.2128 -3925.24 ENERGY: 1905 3172.4623 4026.3774 5619.1455 12.9211 -109946.8912 4622.3213 0.0000 0.0000 0.0000 -92493.6635 0.0000 -92493.6635 -92493.6635 0.0000 -4223.7013 -4239.9060 369451.9076 -4223.7013 -4239.9060 LINE MINIMIZER BRACKET: DX 0.000610013 0.00122003 DU -0.453948 11.5685 DUDX -4130.02 2660 16343.1 PRESSURE: 1906 -4350.06 -61.0288 -71.5222 -61.0288 -4430.14 46.3497 -71.5222 46.3497 -3932.9 GPRESSURE: 1906 -4370.26 -57.5951 -75.1279 -61.7739 -4446.47 47.1215 -75.3023 43.9644 -3943.66 ENERGY: 1906 3163.5446 4029.1021 5619.2129 12.7533 -109949.4432 4619.3006 0.0000 0.0000 0.0000 -92505.5297 0.0000 -92505.5297 -92505.5297 0.0000 -4237.7012 -4253.4632 369451.9076 -4237.7012 -4253.4632 LINE MINIMIZER BRACKET: DX 0.000371682 0.000238331 DU -0.751591 0.297643 DUDX -4130.02 3.77859 2660 LINE MINIMIZER REDUCING GRADIENT FROM 10452.3 TO 10.4523 PRESSURE: 1907 -4366.82 -62.965 -69.6847 -62.965 -4451.88 46.2635 -69.6847 46.2635 -3944.43 GPRESSURE: 1907 -4371.66 -59.6097 -74.0531 -64.036 -4451.32 45.0212 -73.5495 42.8253 -3942.3 ENERGY: 1907 3168.6944 4028.2981 5619.0720 12.7869 -109959.8740 4620.7363 0.0000 0.0000 0.0000 -92510.2864 0.0000 -92510.2864 -92510.2864 0.0000 -4254.3778 -4255.0953 369451.9076 -4254.3778 -4255.0953 PRESSURE: 1908 -4386.02 -65.2063 -67.9125 -65.2063 -4475.94 46.1068 -67.9125 46.1068 -3958.34 GPRESSURE: 1908 -4373.23 -61.7825 -72.8973 -66.4449 -4456.28 42.8857 -71.7134 41.6546 -3941.1 ENERGY: 1908 3176.0802 4028.3809 5618.9894 12.8507 -109970.4243 4622.4102 0.0000 0.0000 0.0000 -92511.7130 0.0000 -92511.7130 -92511.7130 0.0000 -4273.4332 -4256.8702 369451.9076 -4273.4332 -4256.8702 PRESSURE: 1909 -4431.24 -70.1883 -64.9146 -70.1883 -4530.51 45.5988 -64.9146 45.5988 -3993.01 GPRESSURE: 1909 -4376.28 -66.1796 -70.7227 -71.2707 -4466 38.5606 -68.1476 39.2334 -3938.91 ENERGY: 1909 3197.6039 4031.2087 5618.9959 13.0691 -109991.5027 4626.5118 0.0000 0.0000 0.0000 -92504.1133 0.0000 -92504.1133 -92504.1133 0.0000 -4318.2574 -4260.3990 369451.9076 -4318.2574 -4260.3990 LINE MINIMIZER BRACKET: DX 0.000617336 0.00123467 DU -1.4266 7.59971 DUDX -4998.99 483.469 11562.2 PRESSURE: 1910 -4383.99 -64.9796 -68.0713 -64.9796 -4473.43 46.1382 -68.0713 46.1382 -3956.86 GPRESSURE: 1910 -4373.07 -61.5682 -73.0025 -66.2068 -4455.79 43.1136 -71.8846 41.7832 -3941.22 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1910 3175.2407 4028.3327 5618.9950 12.8430 -109969.3703 4622.2318 0.0000 0.0000 0.0000 -92511.7271 0.0000 -92511.7271 -92511.7271 0.0000 -4271.4275 -4256.6933 369451.9076 -4271.4275 -4256.6933 LINE MINIMIZER BRACKET: DX 0.000555603 6.17336e-05 DU -1.44069 0.0140822 DUDX -4998.99 -66.4219 483.469 PRESSURE: 1911 -4384.22 -65.0105 -68.0563 -65.0105 -4473.71 46.1334 -68.0563 46.1334 -3957.02 GPRESSURE: 1911 -4373.08 -61.598 -72.9938 -66.2389 -4455.85 43.086 -71.8684 41.7673 -3941.2 ENERGY: 1911 3175.3342 4028.3377 5618.9944 12.8438 -109969.4880 4622.2518 0.0000 0.0000 0.0000 -92511.7261 0.0000 -92511.7261 -92511.7261 0.0000 -4271.6513 -4256.7119 369451.9076 -4271.6513 -4256.7119 LINE MINIMIZER BRACKET: DX 0.000555603 6.96094e-06 DU -1.44069 0.000968749 DUDX -4998.99 -66.4219 -4.41163 PRESSURE: 1912 -4383.99 -64.9796 -68.0713 -64.9796 -4473.43 46.1382 -68.0713 46.1382 -3956.86 GPRESSURE: 1912 -4373.07 -61.5682 -73.0025 -66.2068 -4455.79 43.1135 -71.8846 41.7832 -3941.22 ENERGY: 1912 3175.2407 4028.3327 5618.9950 12.8430 -109969.3703 4622.2318 0.0000 0.0000 0.0000 -92511.7271 0.0000 -92511.7271 -92511.7271 0.0000 -4271.4275 -4256.6933 369451.9076 -4271.4275 -4256.6933 LINE MINIMIZER REDUCING GRADIENT FROM 10003.5 TO 10.0035 PRESSURE: 1913 -4392.22 -65.6714 -67.5695 -65.6714 -4484.04 46.7943 -67.5695 46.7943 -3972.63 GPRESSURE: 1913 -4374.43 -62.9032 -72.5562 -66.6557 -4459.39 44.1923 -70.3414 43.2861 -3947.22 ENERGY: 1913 3177.3314 4028.2792 5618.8499 12.7902 -109977.4930 4623.8504 0.0000 0.0000 0.0000 -92516.3918 0.0000 -92516.3918 -92516.3918 0.0000 -4282.9588 -4260.3500 369451.9076 -4282.9588 -4260.3500 PRESSURE: 1914 -4402.62 -66.4764 -66.9904 -66.4764 -4496.7 47.3826 -66.9904 47.3826 -3990.64 GPRESSURE: 1914 -4375.83 -64.2699 -71.9692 -67.1298 -4462.91 45.2176 -68.6491 44.73 -3953.36 ENERGY: 1914 3181.4441 4029.0452 5618.7437 12.7517 -109985.6452 4625.6951 0.0000 0.0000 0.0000 -92517.9655 0.0000 -92517.9655 -92517.9655 0.0000 -4296.6543 -4264.0328 369451.9076 -4296.6543 -4264.0328 PRESSURE: 1915 -4430.35 -68.5152 -65.9422 -68.5152 -4528.44 48.4567 -65.9422 48.4567 -4033.67 GPRESSURE: 1915 -4379.08 -67.203 -70.6967 -68.2572 -4469.92 47.2496 -65.1796 47.579 -3966.3 ENERGY: 1915 3195.7600 4033.0366 5618.6487 12.7169 -110002.3306 4630.0984 0.0000 0.0000 0.0000 -92512.0700 0.0000 -92512.0700 -92512.0700 0.0000 -4330.8212 -4271.7680 369451.9076 -4330.8212 -4271.7680 LINE MINIMIZER BRACKET: DX 0.000625041 0.00125008 DU -1.57373 5.89556 DUDX -5138.22 -250.53 9613.06 PRESSURE: 1916 -4405.03 -66.6706 -66.8826 -66.6706 -4499.48 47.4917 -66.8826 47.4917 -3994.57 GPRESSURE: 1916 -4376.17 -64.5688 -71.8509 -67.2494 -4463.6 45.4172 -68.3095 45.0122 -3954.66 ENERGY: 1916 3182.5096 4029.2967 5618.7271 12.7456 -109987.3163 4626.0919 0.0000 0.0000 0.0000 -92517.9452 0.0000 -92517.9452 -92517.9452 0.0000 -4299.6915 -4264.8121 369451.9076 -4299.6915 -4264.8121 LINE MINIMIZER BRACKET: DX 0.000625041 0.000125008 DU -1.57373 0.0203004 DUDX -5138.22 -250.53 730.163 PRESSURE: 1917 -4403.32 -66.5313 -66.9604 -66.5313 -4497.51 47.4244 -66.9604 47.4244 -3991.82 GPRESSURE: 1917 -4375.91 -64.3579 -71.9375 -67.1636 -4463.1 45.286 -68.5491 44.8255 -3953.75 ENERGY: 1917 3181.7587 4029.1180 5618.7385 12.7498 -109986.1334 4625.8145 0.0000 0.0000 0.0000 -92517.9539 0.0000 -92517.9539 -92517.9539 0.0000 -4297.5470 -4264.2498 369451.9076 -4297.5470 -4264.2498 LINE MINIMIZER BRACKET: DX 0.000625041 3.79228e-05 DU -1.57373 0.0116753 DUDX -5138.22 -250.53 46.813 PRESSURE: 1918 -4402.77 -66.4929 -66.9797 -66.4929 -4496.89 47.3909 -66.9797 47.3909 -3990.89 GPRESSURE: 1918 -4375.84 -64.294 -71.9585 -67.1413 -4462.96 45.2324 -68.6226 44.7502 -3953.43 ENERGY: 1918 3181.5140 4029.0613 5618.7425 12.7512 -109985.7488 4625.7218 0.0000 0.0000 0.0000 -92517.9580 0.0000 -92517.9580 -92517.9580 0.0000 -4296.8476 -4264.0750 369451.9076 -4296.8476 -4264.0750 LINE MINIMIZER BRACKET: DX 0.000625041 8.50714e-06 DU -1.57373 0.00757682 DUDX -5138.22 -250.53 -183.809 PRESSURE: 1919 -4402.62 -66.4764 -66.9904 -66.4764 -4496.7 47.3826 -66.9904 47.3826 -3990.64 GPRESSURE: 1919 -4375.83 -64.2699 -71.9692 -67.1298 -4462.91 45.2176 -68.6491 44.73 -3953.36 ENERGY: 1919 3181.4441 4029.0452 5618.7437 12.7517 -109985.6452 4625.6951 0.0000 0.0000 0.0000 -92517.9655 0.0000 -92517.9655 -92517.9655 0.0000 -4296.6543 -4264.0328 369451.9076 -4296.6543 -4264.0328 LINE MINIMIZER REDUCING GRADIENT FROM 10486.5 TO 10.4865 PRESSURE: 1920 -4393.76 -66.7167 -74.4503 -66.7167 -4481.35 45.6182 -74.4503 45.6182 -3971.06 GPRESSURE: 1920 -4379.73 -66.7996 -77.9392 -67.8148 -4461.64 44.4774 -75.7777 43.8526 -3946.98 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1920 3175.5215 4028.6296 5618.5960 12.6477 -109984.2974 4626.6203 0.0000 0.0000 0.0000 -92522.2824 0.0000 -92522.2824 -92522.2824 0.0000 -4282.0532 -4262.7832 369451.9076 -4282.0532 -4262.7832 PRESSURE: 1921 -4387.15 -66.9631 -82.0199 -66.9631 -4468.22 43.905 -82.0199 43.905 -3953.73 GPRESSURE: 1921 -4383.61 -69.2611 -83.9214 -68.4141 -4460.42 43.7957 -82.9258 43.0233 -3940.73 ENERGY: 1921 3172.5618 4029.2736 5618.4951 12.5612 -109982.8750 4627.7793 0.0000 0.0000 0.0000 -92522.2040 0.0000 -92522.2040 -92522.2040 0.0000 -4269.7033 -4261.5855 369451.9076 -4269.7033 -4261.5855 LINE MINIMIZER BRACKET: DX 0.000608277 0.000608277 DU -4.31682 0.0783367 DUDX -10486.5 -3520.53 3466.14 PRESSURE: 1922 -4390.28 -66.8651 -78.0872 -66.8651 -4474.74 44.8088 -78.0872 44.8088 -3962.43 GPRESSURE: 1922 -4381.59 -68.0321 -80.8246 -68.1435 -4461.06 44.1611 -79.2224 43.4699 -3943.96 ENERGY: 1922 3173.7237 4028.8080 5618.5415 12.6038 -109983.6222 4627.1496 0.0000 0.0000 0.0000 -92522.7957 0.0000 -92522.7957 -92522.7957 0.0000 -4275.8172 -4262.2018 369451.9076 -4275.8172 -4262.2018 LINE MINIMIZER BRACKET: DX 0.000293405 0.000314871 DU -0.513321 0.591658 DUDX -3520.53 -153.194 3466.14 PRESSURE: 1923 -4389.96 -66.8742 -78.4901 -66.8742 -4474.1 44.7267 -78.4901 44.7267 -3961.53 GPRESSURE: 1923 -4381.81 -68.1572 -81.1459 -68.1691 -4461.03 44.1336 -79.6025 43.4326 -3943.63 ENERGY: 1923 3173.5718 4028.8418 5618.5363 12.5993 -109983.5649 4627.2097 0.0000 0.0000 0.0000 -92522.8061 0.0000 -92522.8061 -92522.8061 0.0000 -4275.1959 -4262.1559 369451.9076 -4275.1959 -4262.1559 LINE MINIMIZER BRACKET: DX 3.14871e-05 0.000283384 DU -0.0103835 0.602041 DUDX -153.194 208.333 3466.14 PRESSURE: 1924 -4390.02 -66.8729 -78.4219 -66.8729 -4474.22 44.7386 -78.4219 44.7386 -3961.71 GPRESSURE: 1924 -4381.76 -68.1335 -81.093 -68.1643 -4461.03 44.1355 -79.5387 43.4361 -3943.7 ENERGY: 1924 3173.6006 4028.8350 5618.5373 12.6002 -109983.5749 4627.1980 0.0000 0.0000 0.0000 -92522.8039 0.0000 -92522.8039 -92522.8039 0.0000 -4275.3146 -4262.1638 369451.9076 -4275.3146 -4262.1638 LINE MINIMIZER BRACKET: DX 6.0953e-06 0.000283384 DU -0.0021587 0.602041 DUDX 138.362 208.333 3466.14 PRESSURE: 1925 -4389.96 -66.8742 -78.4901 -66.8742 -4474.1 44.7267 -78.4901 44.7267 -3961.53 GPRESSURE: 1925 -4381.81 -68.1572 -81.1459 -68.1691 -4461.03 44.1336 -79.6025 43.4326 -3943.63 ENERGY: 1925 3173.5718 4028.8418 5618.5363 12.5993 -109983.5649 4627.2097 0.0000 0.0000 0.0000 -92522.8061 0.0000 -92522.8061 -92522.8061 0.0000 -4275.1959 -4262.1559 369451.9076 -4275.1959 -4262.1559 LINE MINIMIZER REDUCING GRADIENT FROM 9431.63 TO 9.43163 PRESSURE: 1926 -4383.37 -66.5453 -76.702 -66.5453 -4468.13 43.5617 -76.702 43.5617 -3954.64 GPRESSURE: 1926 -4381.7 -68.8947 -78.6345 -67.9793 -4462.45 43.1212 -78.1887 42.3513 -3944.86 ENERGY: 1926 3170.0390 4029.3511 5618.4627 12.5848 -109983.3531 4627.6849 0.0000 0.0000 0.0000 -92525.2306 0.0000 -92525.2306 -92525.2306 0.0000 -4268.7136 -4263.0031 369451.9076 -4268.7136 -4263.0031 PRESSURE: 1927 -4377.51 -66.2732 -74.9485 -66.2732 -4462.81 42.2991 -74.9485 42.2991 -3948.23 GPRESSURE: 1927 -4381.79 -69.6669 -76.1323 -67.8167 -4464.01 42.0145 -76.783 41.1802 -3946.06 ENERGY: 1927 3167.0703 4030.0749 5618.4020 12.5772 -109983.2281 4628.2132 0.0000 0.0000 0.0000 -92526.8905 0.0000 -92526.8905 -92526.8905 0.0000 -4262.8480 -4263.9530 369451.9076 -4262.8480 -4263.9530 PRESSURE: 1928 -4367.46 -65.7726 -71.5901 -65.7726 -4453.7 39.9247 -71.5901 39.9247 -3937.19 GPRESSURE: 1928 -4382.06 -71.1532 -71.2043 -67.4264 -4467.09 39.972 -74.0632 38.9968 -3948.76 ENERGY: 1928 3162.8251 4032.1657 5618.3190 12.5827 -109983.0657 4629.4331 0.0000 0.0000 0.0000 -92527.7402 0.0000 -92527.7402 -92527.7402 0.0000 -4252.7841 -4265.9690 369451.9076 -4252.7841 -4265.9690 PRESSURE: 1929 -4353.93 -65.5176 -64.9488 -65.5176 -4442.11 34.8869 -64.9488 34.8869 -3921.48 GPRESSURE: 1929 -4382.85 -74.4997 -61.1881 -67.0153 -4473.66 35.7295 -68.4432 34.4298 -3954.46 ENERGY: 1929 3161.1154 4038.9223 5618.3060 12.6759 -109982.9611 4632.5523 0.0000 0.0000 0.0000 -92519.3891 0.0000 -92519.3891 -92519.3891 0.0000 -4239.1716 -4270.3246 369451.9076 -4239.1716 -4270.3246 LINE MINIMIZER BRACKET: DX 0.000620426 0.00124085 DU -0.849689 8.35111 DUDX -4058.74 1329.65 12172.8 PRESSURE: 1930 -4369.81 -65.8923 -72.4211 -65.8923 -4455.75 40.4991 -72.4211 40.4991 -3939.72 GPRESSURE: 1930 -4382.06 -70.7949 -72.4309 -67.5302 -4466.33 40.4617 -74.7429 39.52 -3948.09 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1930 3163.6612 4031.5711 5618.3347 12.5788 -109983.1292 4629.1122 0.0000 0.0000 0.0000 -92527.8713 0.0000 -92527.8713 -92527.8713 0.0000 -4255.0928 -4265.4950 369451.9076 -4255.0928 -4265.4950 LINE MINIMIZER BRACKET: DX 0.000467611 0.000152815 DU -0.980819 0.13113 DUDX -4058.74 0.375294 1329.65 LINE MINIMIZER REDUCING GRADIENT FROM 9160.94 TO 9.16094 PRESSURE: 1931 -4378.24 -63.7867 -72.0545 -63.7867 -4461.7 40.0308 -72.0545 40.0308 -3948.67 GPRESSURE: 1931 -4382.84 -68.3335 -70.8598 -64.8712 -4463.8 41.4325 -74.5458 40.4446 -3950.71 ENERGY: 1931 3166.1088 4035.5907 5618.2021 12.5784 -109995.1024 4630.5181 0.0000 0.0000 0.0000 -92532.1043 0.0000 -92532.1043 -92532.1043 0.0000 -4262.8681 -4265.7815 369451.9076 -4262.8681 -4265.7815 PRESSURE: 1932 -4388.86 -61.8908 -71.8488 -61.8908 -4469.72 39.4908 -71.8488 39.4908 -3959.72 GPRESSURE: 1932 -4383.88 -65.995 -69.3575 -62.3284 -4461.39 42.3548 -74.403 41.3254 -3953.47 ENERGY: 1932 3170.6190 4040.3587 5618.1025 12.5901 -110007.2405 4632.1281 0.0000 0.0000 0.0000 -92533.4420 0.0000 -92533.4420 -92533.4420 0.0000 -4272.7647 -4266.2488 369451.9076 -4272.7647 -4266.2488 PRESSURE: 1933 -4415.69 -58.343 -71.4375 -58.343 -4491.33 38.274 -71.4375 38.274 -3987.89 GPRESSURE: 1933 -4385.82 -61.3062 -66.0598 -57.1993 -4456.22 44.1349 -73.8487 43.0461 -3959.24 ENERGY: 1933 3185.8382 4052.1452 5618.0029 12.6502 -110031.4377 4635.9886 0.0000 0.0000 0.0000 -92526.8127 0.0000 -92526.8127 -92526.8127 0.0000 -4298.3019 -4267.0925 369451.9076 -4298.3019 -4267.0925 LINE MINIMIZER BRACKET: DX 0.000627684 0.00125537 DU -1.33773 6.62936 DUDX -4408.39 358.824 9962.27 PRESSURE: 1934 -4387.69 -62.06 -71.8706 -62.06 -4468.8 39.5535 -71.8706 39.5535 -3958.54 GPRESSURE: 1934 -4383.76 -66.2135 -69.5127 -62.5665 -4461.6 42.2723 -74.4231 41.2437 -3953.21 ENERGY: 1934 3170.0751 4039.8482 5618.1110 12.5884 -110006.0138 4631.9578 0.0000 0.0000 0.0000 -92533.4334 0.0000 -92533.4334 -92533.4334 0.0000 -4271.6740 -4266.1880 369451.9076 -4271.6740 -4266.1880 LINE MINIMIZER BRACKET: DX 6.27684e-05 0.00125537 DU -0.00865613 6.62936 DUDX -118.864 358.824 9962.27 PRESSURE: 1935 -4388.43 -61.9624 -71.8529 -61.9624 -4469.39 39.5164 -71.8529 39.5164 -3959.31 GPRESSURE: 1935 -4383.84 -66.0843 -69.4103 -62.4253 -4461.47 42.3281 -74.406 41.2987 -3953.4 ENERGY: 1935 3170.4201 4040.1734 5618.1055 12.5895 -110006.8034 4632.0664 0.0000 0.0000 0.0000 -92533.4485 0.0000 -92533.4485 -92533.4485 0.0000 -4272.3748 -4266.2329 369451.9076 -4272.3748 -4266.2329 LINE MINIMIZER BRACKET: DX 4.00973e-05 2.26711e-05 DU -0.0151087 0.00645262 DUDX -118.864 186.206 358.824 PRESSURE: 1936 -4388.32 -61.9758 -71.8614 -61.9758 -4469.28 39.5244 -71.8614 39.5244 -3959.18 GPRESSURE: 1936 -4383.83 -66.1023 -69.4329 -62.4463 -4461.48 42.3203 -74.4143 41.2914 -3953.37 ENERGY: 1936 3170.3625 4040.1194 5618.1064 12.5893 -110006.6771 4632.0483 0.0000 0.0000 0.0000 -92533.4511 0.0000 -92533.4511 -92533.4511 0.0000 -4272.2628 -4266.2298 369451.9076 -4272.2628 -4266.2298 LINE MINIMIZER BRACKET: DX 3.34665e-05 6.63077e-06 DU -0.0176748 0.00256609 DUDX -118.864 135.783 186.206 PRESSURE: 1937 -4388.26 -61.9826 -71.8634 -61.9826 -4469.23 39.529 -71.8634 39.529 -3959.12 GPRESSURE: 1937 -4383.83 -66.1116 -69.4427 -62.4567 -4461.5 42.3169 -74.4164 41.288 -3953.36 ENERGY: 1937 3170.3328 4040.0916 5618.1069 12.5892 -110006.6110 4632.0390 0.0000 0.0000 0.0000 -92533.4514 0.0000 -92533.4514 -92533.4514 0.0000 -4272.2042 -4266.2273 369451.9076 -4272.2042 -4266.2273 LINE MINIMIZER BRACKET: DX 3.00443e-05 3.42224e-06 DU -0.017995 0.000320152 DUDX -118.864 109.774 135.783 PRESSURE: 1938 -4388.2 -61.9922 -71.8604 -61.9922 -4469.2 39.5317 -71.8604 39.5317 -3959.06 GPRESSURE: 1938 -4383.82 -66.1236 -69.4461 -62.4695 -4461.51 42.3129 -74.4135 41.2841 -3953.35 ENERGY: 1938 3170.3069 4040.0672 5618.1073 12.5891 -110006.5533 4632.0309 0.0000 0.0000 0.0000 -92533.4520 0.0000 -92533.4520 -92533.4520 0.0000 -4272.1531 -4266.2256 369451.9076 -4272.1531 -4266.2256 LINE MINIMIZER BRACKET: DX 2.70398e-05 3.00443e-06 DU -0.0185988 0.000603814 DUDX -118.864 86.97 109.774 PRESSURE: 1939 -4388.15 -61.9945 -71.8661 -61.9945 -4469.16 39.5298 -71.8661 39.5298 -3959.01 GPRESSURE: 1939 -4383.81 -66.1281 -69.4575 -62.4745 -4461.52 42.3051 -74.4189 41.2762 -3953.33 ENERGY: 1939 3170.2835 4040.0452 5618.1077 12.5891 -110006.5007 4632.0236 0.0000 0.0000 0.0000 -92533.4517 0.0000 -92533.4517 -92533.4517 0.0000 -4272.1065 -4266.2233 369451.9076 -4272.1065 -4266.2233 LINE MINIMIZER BRACKET: DX 2.70398e-06 3.00443e-06 DU -0.000277365 0.000603814 DUDX 66.3701 86.97 109.774 PRESSURE: 1940 -4388.2 -61.9922 -71.8604 -61.9922 -4469.2 39.5317 -71.8604 39.5317 -3959.06 GPRESSURE: 1940 -4383.82 -66.1236 -69.4461 -62.4695 -4461.51 42.3129 -74.4135 41.2841 -3953.35 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1940 3170.3069 4040.0672 5618.1073 12.5891 -110006.5533 4632.0309 0.0000 0.0000 0.0000 -92533.4520 0.0000 -92533.4520 -92533.4520 0.0000 -4272.1531 -4266.2255 369451.9076 -4272.1531 -4266.2255 LINE MINIMIZER REDUCING GRADIENT FROM 9968.21 TO 9.96821 PRESSURE: 1941 -4395.91 -64.3339 -74.7555 -64.3339 -4476.71 37.942 -74.7555 37.942 -3956.34 GPRESSURE: 1941 -4385.06 -67.8105 -71.5346 -64.9013 -4463.44 41.4856 -77.1089 40.7563 -3945.18 ENERGY: 1941 3173.5578 4043.0189 5617.9362 12.5753 -110018.0037 4633.2568 0.0000 0.0000 0.0000 -92537.6586 0.0000 -92537.6586 -92537.6586 0.0000 -4276.3184 -4264.5590 369451.9076 -4276.3184 -4264.5590 PRESSURE: 1942 -4405.82 -66.7184 -77.7302 -66.7184 -4486.3 36.2903 -77.7302 36.2903 -3955.94 GPRESSURE: 1942 -4386.39 -69.4482 -73.6493 -67.2753 -4465.33 40.6145 -79.8219 40.1891 -3937.3 ENERGY: 1942 3179.0671 4046.7735 5617.7971 12.5765 -110029.5298 4634.7114 0.0000 0.0000 0.0000 -92538.6043 0.0000 -92538.6043 -92538.6043 0.0000 -4282.6901 -4263.0071 369451.9076 -4282.6901 -4263.0071 PRESSURE: 1943 -4432.52 -71.8617 -83.5276 -71.8617 -4512.2 32.6073 -83.5276 32.6073 -3961.75 GPRESSURE: 1943 -4389.59 -72.8646 -77.5722 -72.1019 -4469.49 38.5536 -84.896 38.7523 -3921.91 ENERGY: 1943 3196.8784 4056.6911 5617.6152 12.6244 -110052.9298 4638.3401 0.0000 0.0000 0.0000 -92530.7807 0.0000 -92530.7807 -92530.7807 0.0000 -4302.1546 -4260.3308 369451.9076 -4302.1546 -4260.3308 LINE MINIMIZER BRACKET: DX 0.000592049 0.0011841 DU -0.945676 7.82358 DUDX -4474.82 1036.88 12144.9 PRESSURE: 1944 -4403.69 -66.2227 -77.1299 -66.2227 -4484.26 36.6307 -77.1299 36.6307 -3955.88 GPRESSURE: 1944 -4386.11 -69.1086 -73.2238 -66.792 -4464.97 40.7988 -79.2802 40.3146 -3938.87 ENERGY: 1944 3177.8041 4045.9711 5617.8219 12.5751 -110027.2683 4634.4067 0.0000 0.0000 0.0000 -92538.6894 0.0000 -92538.6894 -92538.6894 0.0000 -4281.2755 -4263.3170 369451.9076 -4281.2755 -4263.3170 LINE MINIMIZER BRACKET: DX 0.000475526 0.000116523 DU -1.03079 0.0851153 DUDX -4474.82 -49.9265 1036.88 PRESSURE: 1945 -4403.89 -66.257 -77.192 -66.257 -4484.45 36.5966 -77.192 36.5966 -3955.88 GPRESSURE: 1945 -4386.12 -69.1258 -73.2671 -66.8255 -4464.99 40.7802 -79.3372 40.3021 -3938.72 ENERGY: 1945 3177.9265 4046.0500 5617.8194 12.5752 -110027.4885 4634.4367 0.0000 0.0000 0.0000 -92538.6808 0.0000 -92538.6808 -92538.6808 0.0000 -4281.4071 -4263.2788 369451.9076 -4281.4071 -4263.2788 LINE MINIMIZER BRACKET: DX 0.000475526 1.16523e-05 DU -1.03079 0.00860506 DUDX -4474.82 -49.9265 58.8029 PRESSURE: 1946 -4403.71 -66.2263 -77.1329 -66.2263 -4484.28 36.6311 -77.1329 36.6311 -3955.88 GPRESSURE: 1946 -4386.11 -69.1103 -73.2246 -66.7954 -4464.97 40.8011 -79.2829 40.317 -3938.86 ENERGY: 1946 3177.8163 4045.9790 5617.8217 12.5751 -110027.2901 4634.4097 0.0000 0.0000 0.0000 -92538.6883 0.0000 -92538.6883 -92538.6883 0.0000 -4281.2884 -4263.3129 369451.9076 -4281.2884 -4263.3129 LINE MINIMIZER BRACKET: DX 0.000475526 1.16523e-06 DU -1.03079 0.00104877 DUDX -4474.82 -49.9265 -39.0677 PRESSURE: 1947 -4403.69 -66.2227 -77.1299 -66.2227 -4484.26 36.6307 -77.1299 36.6307 -3955.88 GPRESSURE: 1947 -4386.11 -69.1086 -73.2238 -66.792 -4464.97 40.7988 -79.2802 40.3146 -3938.87 ENERGY: 1947 3177.8041 4045.9711 5617.8219 12.5751 -110027.2683 4634.4067 0.0000 0.0000 0.0000 -92538.6894 0.0000 -92538.6894 -92538.6894 0.0000 -4281.2755 -4263.3170 369451.9076 -4281.2755 -4263.3170 LINE MINIMIZER REDUCING GRADIENT FROM 11384.6 TO 11.3846 PRESSURE: 1948 -4386.5 -65.3799 -74.6225 -65.3799 -4468.28 34.1774 -74.6225 34.1774 -3945.33 GPRESSURE: 1948 -4379.11 -66.3856 -71.5581 -64.4489 -4461.03 38.8333 -77.477 38.7286 -3942.02 ENERGY: 1948 3173.5808 4045.6337 5617.6508 12.6235 -110028.1417 4635.4346 0.0000 0.0000 0.0000 -92543.2183 0.0000 -92543.2183 -92543.2183 0.0000 -4266.7022 -4260.7194 369451.9076 -4266.7022 -4260.7194 PRESSURE: 1949 -4372.1 -64.7125 -72.2445 -64.7125 -4454.77 31.7744 -72.2445 31.7744 -3937.3 GPRESSURE: 1949 -4372.5 -63.7584 -69.9375 -62.2037 -4457.21 36.9397 -75.723 37.2022 -3945.28 ENERGY: 1949 3171.5907 4046.2084 5617.5224 12.7000 -110029.2074 4636.7225 0.0000 0.0000 0.0000 -92544.4635 0.0000 -92544.4635 -92544.4635 0.0000 -4254.7216 -4258.3306 369451.9076 -4254.7216 -4258.3306 PRESSURE: 1950 -4350.34 -63.4107 -67.6842 -63.4107 -4434.98 26.8777 -67.6842 26.8777 -3929.07 GPRESSURE: 1950 -4359.19 -58.3299 -66.666 -57.514 -4449.69 33.1481 -72.1677 34.137 -3952.44 TIMING: 1950 CPU: 22.3869, 0.0109442/step Wall: 22.3869, 0.0109442/step, 0.00623211 hours remaining, 3762.484375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1950 3174.3216 4050.0956 5617.3936 12.9367 -110031.5531 4640.1197 0.0000 0.0000 0.0000 -92536.6859 0.0000 -92536.6859 -92536.6859 0.0000 -4238.1293 -4253.7719 369451.9076 -4238.1293 -4253.7719 LINE MINIMIZER BRACKET: DX 0.00055397 0.00110794 DU -1.24519 7.77755 DUDX -5266.99 871.186 13243.1 PRESSURE: 1951 -4373.96 -64.7873 -72.5736 -64.7873 -4456.51 32.0974 -72.5736 32.0974 -3938.29 GPRESSURE: 1951 -4373.42 -64.1088 -70.1686 -62.5045 -4457.73 37.1906 -75.9677 37.3998 -3944.84 ENERGY: 1951 3171.7344 4046.0733 5617.5377 12.6876 -110029.0620 4636.5267 0.0000 0.0000 0.0000 -92544.5023 0.0000 -92544.5023 -92544.5023 0.0000 -4256.2549 -4258.6663 369451.9076 -4256.2549 -4258.6663 LINE MINIMIZER BRACKET: DX 0.000476603 7.73677e-05 DU -1.28399 0.0387952 DUDX -5266.99 12.6727 871.186 PRESSURE: 1952 -4375.1 -64.8704 -72.803 -64.8704 -4457.58 32.2902 -72.803 32.2902 -3938.9 GPRESSURE: 1952 -4373.96 -64.362 -70.3343 -62.7265 -4458.04 37.3396 -76.1477 37.5168 -3944.55 ENERGY: 1952 3171.8447 4045.9990 5617.5476 12.6803 -110028.9464 4636.4086 0.0000 0.0000 0.0000 -92544.4663 0.0000 -92544.4663 -92544.4663 0.0000 -4257.1956 -4258.8463 369451.9076 -4257.1956 -4258.8463 LINE MINIMIZER BRACKET: DX 4.76603e-05 7.73677e-05 DU -0.0359922 0.0387952 DUDX -516.229 12.6727 871.186 PRESSURE: 1953 -4374.08 -64.7941 -72.5916 -64.7941 -4456.61 32.1197 -72.5916 32.1197 -3938.35 GPRESSURE: 1953 -4373.48 -64.1325 -70.1801 -62.5251 -4457.76 37.2087 -75.981 37.4139 -3944.81 ENERGY: 1953 3171.7447 4046.0656 5617.5387 12.6869 -110029.0469 4636.5148 0.0000 0.0000 0.0000 -92544.4963 0.0000 -92544.4963 -92544.4963 0.0000 -4256.3445 -4258.6807 369451.9076 -4256.3445 -4258.6807 LINE MINIMIZER BRACKET: DX 4.76603e-06 7.73677e-05 DU -0.00594834 0.0387952 DUDX -40.1492 12.6727 871.186 PRESSURE: 1954 -4373.98 -64.7875 -72.5752 -64.7875 -4456.52 32.1002 -72.5752 32.1002 -3938.3 GPRESSURE: 1954 -4373.43 -64.1108 -70.1695 -62.5061 -4457.74 37.193 -75.9688 37.4018 -3944.84 ENERGY: 1954 3171.7354 4046.0725 5617.5378 12.6875 -110029.0606 4636.5255 0.0000 0.0000 0.0000 -92544.5018 0.0000 -92544.5018 -92544.5018 0.0000 -4256.2641 -4258.6679 369451.9076 -4256.2641 -4258.6679 LINE MINIMIZER BRACKET: DX 4.76603e-07 7.73677e-05 DU -0.000521728 0.0387952 DUDX 7.3881 12.6727 871.186 PRESSURE: 1955 -4373.96 -64.7873 -72.5736 -64.7873 -4456.51 32.0974 -72.5736 32.0974 -3938.29 GPRESSURE: 1955 -4373.42 -64.1088 -70.1686 -62.5045 -4457.73 37.1906 -75.9677 37.3998 -3944.84 ENERGY: 1955 3171.7344 4046.0733 5617.5377 12.6876 -110029.0620 4636.5267 0.0000 0.0000 0.0000 -92544.5023 0.0000 -92544.5023 -92544.5023 0.0000 -4256.2549 -4258.6663 369451.9076 -4256.2549 -4258.6663 LINE MINIMIZER REDUCING GRADIENT FROM 8813.81 TO 8.81381 PRESSURE: 1956 -4357.54 -67.018 -72.3498 -67.018 -4442.14 32.283 -72.3498 32.283 -3918.7 GPRESSURE: 1956 -4372.07 -66.6812 -71.0476 -64.8219 -4456.55 36.3731 -76.0902 36.3529 -3943.2 ENERGY: 1956 3165.8499 4042.9608 5617.3983 12.6891 -110024.8343 4637.5813 0.0000 0.0000 0.0000 -92548.3549 0.0000 -92548.3549 -92548.3549 0.0000 -4239.4615 -4257.2733 369451.9076 -4239.4615 -4257.2733 PRESSURE: 1957 -4343.06 -69.2953 -72.062 -69.2953 -4429.68 32.356 -72.062 32.356 -3901.14 GPRESSURE: 1957 -4370.75 -69.2557 -71.7874 -67.1389 -4455.33 35.4664 -76.0702 35.2067 -3941.71 ENERGY: 1957 3162.3222 4040.6251 5617.2924 12.7079 -110020.6037 4638.8348 0.0000 0.0000 0.0000 -92548.8213 0.0000 -92548.8213 -92548.8213 0.0000 -4224.6278 -4255.9286 369451.9076 -4224.6278 -4255.9286 PRESSURE: 1958 -4320.36 -73.8532 -71.595 -73.8532 -4410.93 32.1793 -71.595 32.1793 -3872.2 GPRESSURE: 1958 -4368.63 -74.2485 -73.1211 -71.6127 -4453.23 33.4197 -75.9098 32.6668 -3939.31 ENERGY: 1958 3162.3372 4038.2820 5617.1807 12.7977 -110012.4608 4641.9664 0.0000 0.0000 0.0000 -92539.8968 0.0000 -92539.8968 -92539.8968 0.0000 -4201.1625 -4253.7223 369451.9076 -4201.1625 -4253.7223 LINE MINIMIZER BRACKET: DX 0.000621865 0.00124373 DU -0.46637 8.92449 DUDX -3475.61 1871.19 12606.9 PRESSURE: 1959 -4347.98 -68.5133 -72.1669 -68.5133 -4433.93 32.3631 -72.1669 32.3631 -3907.23 GPRESSURE: 1959 -4371.19 -68.3757 -71.5343 -66.3494 -4455.79 35.8179 -76.0878 35.6488 -3942.28 ENERGY: 1959 3163.3109 4041.3697 5617.3264 12.6992 -110022.1280 4638.3641 0.0000 0.0000 0.0000 -92549.0576 0.0000 -92549.0576 -92549.0576 0.0000 -4229.7125 -4256.4166 369451.9076 -4229.7125 -4256.4166 LINE MINIMIZER BRACKET: DX 0.000399896 0.000221969 DU -0.702741 0.236372 DUDX -3475.61 -38.8921 1871.19 PRESSURE: 1960 -4347.49 -68.5842 -72.1483 -68.5842 -4433.5 32.3536 -72.1483 32.3536 -3906.6 GPRESSURE: 1960 -4371.15 -68.4559 -71.5523 -66.4213 -4455.75 35.7733 -76.0782 35.5954 -3942.22 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1960 3163.1986 4041.2908 5617.3228 12.7000 -110021.9806 4638.4100 0.0000 0.0000 0.0000 -92549.0584 0.0000 -92549.0584 -92549.0584 0.0000 -4229.1980 -4256.3727 369451.9076 -4229.1980 -4256.3727 LINE MINIMIZER BRACKET: DX 2.21969e-05 0.000199772 DU -0.000813567 0.237185 DUDX -38.8921 152.029 1871.19 PRESSURE: 1961 -4347.69 -68.5623 -72.1568 -68.5623 -4433.68 32.3525 -72.1568 32.3525 -3906.85 GPRESSURE: 1961 -4371.17 -68.4304 -71.5464 -66.3989 -4455.76 35.7864 -76.0834 35.6119 -3942.24 ENERGY: 1961 3163.2435 4041.3225 5617.3242 12.6997 -110022.0406 4638.3915 0.0000 0.0000 0.0000 -92549.0593 0.0000 -92549.0593 -92549.0593 0.0000 -4229.4056 -4256.3911 369451.9076 -4229.4056 -4256.3911 LINE MINIMIZER BRACKET: DX 1.32544e-05 8.94254e-06 DU -0.00162574 0.00081217 DUDX -38.8921 75.1004 152.029 PRESSURE: 1962 -4347.74 -68.554 -72.1559 -68.554 -4433.73 32.3564 -72.1559 32.3564 -3906.93 GPRESSURE: 1962 -4371.17 -68.4207 -71.5413 -66.3907 -4455.77 35.7942 -76.0813 35.6207 -3942.25 ENERGY: 1962 3163.2562 4041.3314 5617.3246 12.6996 -110022.0603 4638.3863 0.0000 0.0000 0.0000 -92549.0622 0.0000 -92549.0622 -92549.0622 0.0000 -4229.4671 -4256.3992 369451.9076 -4229.4671 -4256.3992 LINE MINIMIZER BRACKET: DX 1.07377e-05 2.51676e-06 DU -0.00454285 0.00291711 DUDX -38.8921 53.4598 75.1004 PRESSURE: 1963 -4347.77 -68.5538 -72.1557 -68.5538 -4433.76 32.357 -72.1557 32.357 -3906.96 GPRESSURE: 1963 -4371.18 -68.4201 -71.5395 -66.3904 -4455.78 35.7964 -76.0807 35.6233 -3942.26 ENERGY: 1963 3163.2616 4041.3353 5617.3248 12.6995 -110022.0705 4638.3841 0.0000 0.0000 0.0000 -92549.0651 0.0000 -92549.0651 -92549.0651 0.0000 -4229.4951 -4256.4045 369451.9076 -4229.4951 -4256.4045 LINE MINIMIZER BRACKET: DX 9.66389e-06 1.07377e-06 DU -0.00750342 0.00296057 DUDX -38.8921 44.2162 53.4598 PRESSURE: 1964 -4347.79 -68.5504 -72.1571 -68.5504 -4433.78 32.3556 -72.1571 32.3556 -3906.99 GPRESSURE: 1964 -4371.18 -68.4163 -71.5392 -66.387 -4455.78 35.7963 -76.0817 35.6238 -3942.26 ENERGY: 1964 3163.2665 4041.3387 5617.3249 12.6995 -110022.0781 4638.3821 0.0000 0.0000 0.0000 -92549.0663 0.0000 -92549.0663 -92549.0663 0.0000 -4229.5187 -4256.4076 369451.9076 -4229.5187 -4256.4076 LINE MINIMIZER BRACKET: DX 8.6975e-06 9.66389e-07 DU -0.00867784 0.00117442 DUDX -38.8921 35.9149 44.2162 PRESSURE: 1965 -4347.81 -68.5478 -72.1594 -68.5478 -4433.79 32.3577 -72.1594 32.3577 -3907.01 GPRESSURE: 1965 -4371.18 -68.4132 -71.5399 -66.3844 -4455.79 35.7997 -76.0834 35.6276 -3942.26 ENERGY: 1965 3163.2710 4041.3418 5617.3251 12.6995 -110022.0839 4638.3803 0.0000 0.0000 0.0000 -92549.0663 0.0000 -92549.0663 -92549.0663 0.0000 -4229.5390 -4256.4094 369451.9076 -4229.5390 -4256.4094 LINE MINIMIZER BRACKET: DX 8.6975e-07 9.66389e-07 DU -5.32065e-05 0.00117442 DUDX 28.4378 35.9149 44.2162 PRESSURE: 1966 -4347.79 -68.5504 -72.1571 -68.5504 -4433.78 32.3556 -72.1571 32.3556 -3906.99 GPRESSURE: 1966 -4371.18 -68.4163 -71.5392 -66.387 -4455.78 35.7963 -76.0817 35.6238 -3942.26 ENERGY: 1966 3163.2665 4041.3387 5617.3249 12.6995 -110022.0781 4638.3821 0.0000 0.0000 0.0000 -92549.0663 0.0000 -92549.0663 -92549.0663 0.0000 -4229.5188 -4256.4076 369451.9076 -4229.5188 -4256.4076 LINE MINIMIZER REDUCING GRADIENT FROM 8180.29 TO 8.18029 PRESSURE: 1967 -4353.8 -67.43 -71.9009 -67.43 -4447.08 33.3247 -71.9009 33.3247 -3912.47 GPRESSURE: 1967 -4370.16 -69.1296 -69.8798 -65.9126 -4460.46 35.3807 -73.6727 36.2988 -3935.65 ENERGY: 1967 3165.4266 4038.5697 5617.1641 12.6309 -110026.4083 4639.6587 0.0000 0.0000 0.0000 -92552.9583 0.0000 -92552.9583 -92552.9583 0.0000 -4237.7831 -4255.4234 369451.9076 -4237.7831 -4255.4234 PRESSURE: 1968 -4361.55 -66.3501 -71.6304 -66.3501 -4462.15 34.3158 -71.6304 34.3158 -3919.85 GPRESSURE: 1968 -4369.16 -69.8626 -68.1637 -65.4577 -4465.16 35.0074 -71.1994 37.004 -3929.22 ENERGY: 1968 3169.3696 4036.4307 5617.0361 12.5839 -110030.7748 4641.1079 0.0000 0.0000 0.0000 -92554.2466 0.0000 -92554.2466 -92554.2466 0.0000 -4247.8480 -4254.5136 369451.9076 -4247.8480 -4254.5136 PRESSURE: 1969 -4382.5 -64.1907 -71.2176 -64.1907 -4497.63 36.1953 -71.2176 36.1953 -3940.49 GPRESSURE: 1969 -4367.51 -71.3104 -64.7228 -64.4962 -4474.61 34.2087 -66.2485 38.345 -3917.05 ENERGY: 1969 3182.6173 4034.0432 5616.8797 12.5543 -110039.7843 4644.5477 0.0000 0.0000 0.0000 -92549.1422 0.0000 -92549.1422 -92549.1422 0.0000 -4273.5373 -4253.0557 369451.9076 -4273.5373 -4253.0557 LINE MINIMIZER BRACKET: DX 0.000633625 0.00126725 DU -1.28834 5.10443 DUDX -4107.92 -23.5214 8199.48 PRESSURE: 1970 -4363.33 -66.1211 -71.558 -66.1211 -4465.35 34.4966 -71.558 34.4966 -3921.57 GPRESSURE: 1970 -4368.99 -69.9971 -67.7954 -65.3522 -4466.07 34.9179 -70.6812 37.1328 -3927.97 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1970 3170.3724 4036.0785 5617.0145 12.5771 -110031.6566 4641.4189 0.0000 0.0000 0.0000 -92554.1953 0.0000 -92554.1953 -92554.1953 0.0000 -4250.0810 -4254.3427 369451.9076 -4250.0810 -4254.3427 LINE MINIMIZER BRACKET: DX 0.000633625 0.000126725 DU -1.28834 0.0513455 DUDX -4107.92 -23.5214 795.345 PRESSURE: 1971 -4361.71 -66.3281 -71.6261 -66.3281 -4462.46 34.3338 -71.6261 34.3338 -3920.03 GPRESSURE: 1971 -4369.14 -69.8776 -68.1305 -65.4474 -4465.24 34.999 -71.151 37.0169 -3929.11 ENERGY: 1971 3169.4667 4036.3943 5617.0339 12.5832 -110030.8626 4641.1387 0.0000 0.0000 0.0000 -92554.2459 0.0000 -92554.2459 -92554.2459 0.0000 -4248.0678 -4254.4966 369451.9076 -4248.0678 -4254.4966 LINE MINIMIZER BRACKET: DX 0.000633625 1.26725e-05 DU -1.28834 0.000727428 DUDX -4107.92 -23.5214 58.4051 PRESSURE: 1972 -4361.58 -66.3417 -71.6264 -66.3417 -4462.19 34.3209 -71.6264 34.3209 -3919.88 GPRESSURE: 1972 -4369.17 -69.8594 -68.1556 -65.451 -4465.17 35.0087 -71.1889 37.0086 -3929.21 ENERGY: 1972 3169.3837 4036.4254 5617.0358 12.5838 -110030.7908 4641.1123 0.0000 0.0000 0.0000 -92554.2498 0.0000 -92554.2498 -92554.2498 0.0000 -4247.8833 -4254.5146 369451.9076 -4247.8833 -4254.5146 LINE MINIMIZER BRACKET: DX 1.84171e-06 1.08308e-05 DU -0.00318943 0.00391686 DUDX -23.5214 -11.581 58.4051 PRESSURE: 1973 -4361.59 -66.3407 -71.6254 -66.3407 -4462.22 34.3223 -71.6254 34.3223 -3919.9 GPRESSURE: 1973 -4369.17 -69.8616 -68.1521 -65.451 -4465.17 35.0078 -71.1842 37.0095 -3929.2 ENERGY: 1973 3169.3920 4036.4223 5617.0356 12.5837 -110030.7979 4641.1150 0.0000 0.0000 0.0000 -92554.2494 0.0000 -92554.2494 -92554.2494 0.0000 -4247.9016 -4254.5126 369451.9076 -4247.9016 -4254.5126 LINE MINIMIZER BRACKET: DX 1.84171e-06 1.08308e-06 DU -0.00318943 0.00043494 DUDX -23.5214 -11.581 -4.57689 PRESSURE: 1974 -4361.58 -66.3417 -71.6264 -66.3417 -4462.19 34.3209 -71.6264 34.3209 -3919.88 GPRESSURE: 1974 -4369.17 -69.8594 -68.1556 -65.451 -4465.17 35.0087 -71.1889 37.0086 -3929.21 ENERGY: 1974 3169.3837 4036.4254 5617.0358 12.5838 -110030.7908 4641.1123 0.0000 0.0000 0.0000 -92554.2498 0.0000 -92554.2498 -92554.2498 0.0000 -4247.8833 -4254.5146 369451.9076 -4247.8833 -4254.5146 LINE MINIMIZER REDUCING GRADIENT FROM 10370.5 TO 10.3705 PRESSURE: 1975 -4385.1 -65.7214 -72.2492 -65.7214 -4473.78 35.1682 -72.2492 35.1682 -3947.48 GPRESSURE: 1975 -4373.74 -69.4054 -68.5196 -63.7067 -4459.54 35.1611 -70.77 38.7893 -3933.31 ENERGY: 1975 3175.5725 4034.3542 5616.8612 12.5597 -110040.6541 4642.7998 0.0000 0.0000 0.0000 -92558.5067 0.0000 -92558.5067 -92558.5067 0.0000 -4268.7834 -4255.5292 369451.9076 -4268.7834 -4255.5292 PRESSURE: 1976 -4410.77 -65.1639 -72.8761 -65.1639 -4487.61 35.9928 -72.8761 35.9928 -3977.3 GPRESSURE: 1976 -4378.33 -68.9726 -68.8476 -61.991 -4454.02 35.3174 -70.3113 40.5688 -3937.49 ENERGY: 1976 3183.9797 4033.0609 5616.7292 12.5699 -110050.5275 4644.7069 0.0000 0.0000 0.0000 -92559.4809 0.0000 -92559.4809 -92559.4809 0.0000 -4291.8948 -4256.6109 369451.9076 -4291.8948 -4256.6109 PRESSURE: 1977 -4468.62 -64.2556 -73.9741 -64.2556 -4521.84 37.5765 -73.9741 37.5765 -4043.89 GPRESSURE: 1977 -4387.55 -68.2395 -69.2146 -58.6765 -4443.04 35.6586 -69.1146 44.1379 -3946.42 ENERGY: 1977 3207.4866 4032.8056 5616.5938 12.6936 -110070.3582 4649.2150 0.0000 0.0000 0.0000 -92551.5637 0.0000 -92551.5637 -92551.5637 0.0000 -4344.7845 -4259.0018 369451.9076 -4344.7845 -4259.0018 LINE MINIMIZER BRACKET: DX 0.000558097 0.00111619 DU -0.974221 7.91721 DUDX -4607.6 1183.24 12877 PRESSURE: 1978 -4405.36 -65.2698 -72.7749 -65.2698 -4484.6 35.8474 -72.7749 35.8474 -3971.06 GPRESSURE: 1978 -4377.35 -69.0574 -68.8085 -62.3353 -4455.09 35.3057 -70.4305 40.2283 -3936.61 ENERGY: 1978 3182.1023 4033.2594 5616.7524 12.5651 -110048.4927 4644.3035 0.0000 0.0000 0.0000 -92559.5099 0.0000 -92559.5099 -92559.5099 0.0000 -4287.0069 -4256.3457 369451.9076 -4287.0069 -4256.3457 LINE MINIMIZER BRACKET: DX 0.000445363 0.000112734 DU -1.00317 0.0289447 DUDX -4607.6 10.6753 1183.24 PRESSURE: 1979 -4403.3 -65.3347 -72.7245 -65.3347 -4483.47 35.79 -72.7245 35.79 -3968.66 GPRESSURE: 1979 -4377.02 -69.1138 -68.7837 -62.4946 -4455.54 35.3019 -70.468 40.0927 -3936.29 ENERGY: 1979 3181.3856 4033.3466 5616.7621 12.5636 -110047.7292 4644.1468 0.0000 0.0000 0.0000 -92559.5245 0.0000 -92559.5245 -92559.5245 0.0000 -4285.1429 -4256.2839 369451.9076 -4285.1429 -4256.2839 LINE MINIMIZER BRACKET: DX 0.000400827 4.45363e-05 DU -1.01779 0.0146208 DUDX -4607.6 -452.121 10.6753 PRESSURE: 1980 -4403.88 -65.3273 -72.7409 -65.3273 -4483.78 35.8006 -72.7409 35.8006 -3969.33 GPRESSURE: 1980 -4377.09 -69.1083 -68.7926 -62.4591 -4455.39 35.2955 -70.4589 40.1268 -3936.36 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1980 3181.5917 4033.3209 5616.7593 12.5640 -110047.9328 4644.1920 0.0000 0.0000 0.0000 -92559.5049 0.0000 -92559.5049 -92559.5049 0.0000 -4285.6631 -4256.2836 369451.9076 -4285.6631 -4256.2836 LINE MINIMIZER BRACKET: DX 0.000400827 1.29008e-05 DU -1.01779 0.0196293 DUDX -4607.6 -452.121 -318.02 PRESSURE: 1981 -4403.3 -65.3347 -72.7245 -65.3347 -4483.47 35.79 -72.7245 35.79 -3968.66 GPRESSURE: 1981 -4377.02 -69.1138 -68.7837 -62.4946 -4455.54 35.3019 -70.468 40.0927 -3936.29 ENERGY: 1981 3181.3856 4033.3466 5616.7621 12.5636 -110047.7292 4644.1468 0.0000 0.0000 0.0000 -92559.5245 0.0000 -92559.5245 -92559.5245 0.0000 -4285.1429 -4256.2839 369451.9076 -4285.1429 -4256.2839 LINE MINIMIZER REDUCING GRADIENT FROM 9581.87 TO 9.58187 PRESSURE: 1982 -4408.62 -68.5159 -69.446 -68.5159 -4485.92 32.7454 -69.446 32.7454 -3965.73 GPRESSURE: 1982 -4381.21 -71.4521 -67.5846 -65.0437 -4458.46 30.8868 -68.9342 35.9644 -3936.48 ENERGY: 1982 3181.1068 4031.1429 5616.5632 12.5701 -110050.5008 4645.5442 0.0000 0.0000 0.0000 -92563.5736 0.0000 -92563.5736 -92563.5736 0.0000 -4286.7566 -4258.7164 369451.9076 -4286.7566 -4258.7164 PRESSURE: 1983 -4415.88 -71.8322 -66.2064 -71.8322 -4490.49 29.7921 -66.2064 29.7921 -3964.87 GPRESSURE: 1983 -4385.41 -73.8789 -66.3605 -67.6784 -4461.5 26.615 -67.3758 31.9534 -3936.82 ENERGY: 1983 3183.0128 4029.6999 5616.3917 12.5904 -110053.3158 4647.1353 0.0000 0.0000 0.0000 -92564.4857 0.0000 -92564.4857 -92564.4857 0.0000 -4290.4134 -4261.2424 369451.9076 -4290.4134 -4261.2424 PRESSURE: 1984 -4436.63 -78.5295 -59.8519 -78.5295 -4505.91 23.6624 -59.8519 23.6624 -3969.64 GPRESSURE: 1984 -4394.18 -78.6311 -63.869 -72.8402 -4467.82 17.9651 -64.2141 23.8137 -3938.22 ENERGY: 1984 3193.4046 4029.0922 5616.1302 12.6725 -110059.2880 4650.9285 0.0000 0.0000 0.0000 -92557.0601 0.0000 -92557.0601 -92557.0601 0.0000 -4304.0592 -4266.7417 369451.9076 -4304.0592 -4266.7417 LINE MINIMIZER BRACKET: DX 0.000588955 0.00117791 DU -0.912128 7.42562 DUDX -4291.14 1017.3 11711.2 PRESSURE: 1985 -4414.28 -71.1472 -66.8611 -71.1472 -4489.43 30.3726 -66.8611 30.3726 -3964.88 GPRESSURE: 1985 -4384.57 -73.3768 -66.6189 -67.1318 -4460.9 27.4548 -67.7022 32.7364 -3936.75 ENERGY: 1985 3182.4611 4029.9255 5616.4235 12.5853 -110052.7589 4646.8042 0.0000 0.0000 0.0000 -92564.5592 0.0000 -92564.5592 -92564.5592 0.0000 -4289.5311 -4260.7403 369451.9076 -4289.5311 -4260.7403 LINE MINIMIZER BRACKET: DX 0.00047221 0.000116746 DU -0.985674 0.0735463 DUDX -4291.14 -36.7654 1017.3 PRESSURE: 1986 -4414.45 -71.2151 -66.7944 -71.2151 -4489.54 30.3068 -66.7944 30.3068 -3964.89 GPRESSURE: 1986 -4384.67 -73.4267 -66.592 -67.1862 -4460.97 27.363 -67.6688 32.6494 -3936.76 ENERGY: 1986 3182.5124 4029.9016 5616.4203 12.5858 -110052.8237 4646.8369 0.0000 0.0000 0.0000 -92564.5666 0.0000 -92564.5666 -92564.5666 0.0000 -4289.6254 -4260.7997 369451.9076 -4289.6254 -4260.7997 LINE MINIMIZER BRACKET: DX 1.16746e-05 0.000105071 DU -0.00741235 0.0809587 DUDX -36.7654 68.5254 1017.3 PRESSURE: 1987 -4414.43 -71.2078 -66.7976 -71.2078 -4489.53 30.3128 -66.7976 30.3128 -3964.88 GPRESSURE: 1987 -4384.66 -73.4212 -66.5915 -67.18 -4460.96 27.3717 -67.6687 32.6577 -3936.76 ENERGY: 1987 3182.5072 4029.9040 5616.4206 12.5857 -110052.8155 4646.8337 0.0000 0.0000 0.0000 -92564.5642 0.0000 -92564.5642 -92564.5642 0.0000 -4289.6141 -4260.7921 369451.9076 -4289.6141 -4260.7921 LINE MINIMIZER BRACKET: DX 1.16746e-06 0.000105071 DU -0.00241255 0.0809587 DUDX 58.0554 68.5254 1017.3 PRESSURE: 1988 -4414.45 -71.2151 -66.7944 -71.2151 -4489.54 30.3068 -66.7944 30.3068 -3964.89 GPRESSURE: 1988 -4384.67 -73.4267 -66.592 -67.1862 -4460.97 27.363 -67.6688 32.6494 -3936.76 ENERGY: 1988 3182.5124 4029.9016 5616.4203 12.5858 -110052.8237 4646.8369 0.0000 0.0000 0.0000 -92564.5666 0.0000 -92564.5666 -92564.5666 0.0000 -4289.6254 -4260.7997 369451.9076 -4289.6254 -4260.7997 LINE MINIMIZER REDUCING GRADIENT FROM 9329.25 TO 9.32925 PRESSURE: 1989 -4397.11 -70.7255 -68.065 -70.7255 -4481.63 31.2979 -68.065 31.2979 -3948.28 GPRESSURE: 1989 -4378.91 -71.3955 -68.1987 -65.8464 -4462.94 27.6466 -70.1361 33.2053 -3934.1 ENERGY: 1989 3176.9792 4028.7353 5616.2153 12.6050 -110051.2458 4648.1700 0.0000 0.0000 0.0000 -92568.5409 0.0000 -92568.5409 -92568.5409 0.0000 -4275.6740 -4258.6495 369451.9076 -4275.6740 -4258.6495 PRESSURE: 1990 -4381.87 -70.1504 -69.3334 -70.1504 -4475.72 32.1809 -69.3334 32.1809 -3933.75 GPRESSURE: 1990 -4373.26 -69.3041 -69.7706 -64.4326 -4464.94 27.8645 -72.573 33.6856 -3931.56 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1990 3173.4301 4028.2405 5616.0418 12.6400 -110049.7256 4649.6961 0.0000 0.0000 0.0000 -92569.6770 0.0000 -92569.6770 -92569.6770 0.0000 -4263.7780 -4256.5849 369451.9076 -4263.7780 -4256.5849 PRESSURE: 1991 -4357.59 -68.9353 -71.9617 -68.9353 -4469.76 33.8286 -71.9617 33.8286 -3910.98 GPRESSURE: 1991 -4362.19 -65.1518 -72.9414 -61.6156 -4468.88 28.3173 -77.4585 34.6033 -3926.97 ENERGY: 1991 3172.2838 4029.2666 5615.7896 12.7575 -110046.8401 4653.3580 0.0000 0.0000 0.0000 -92563.3845 0.0000 -92563.3845 -92563.3845 0.0000 -4246.1097 -4252.6769 369451.9076 -4246.1097 -4252.6769 LINE MINIMIZER BRACKET: DX 0.000574993 0.00114999 DU -1.1361 6.29249 DUDX -4405.29 529.763 10453 PRESSURE: 1992 -4383.39 -70.239 -69.1845 -70.239 -4476.26 32.0956 -69.1845 32.0956 -3935.18 GPRESSURE: 1992 -4373.87 -69.5488 -69.5906 -64.6103 -4464.75 27.8457 -72.3023 33.6407 -3931.81 ENERGY: 1992 3173.7115 4028.2610 5616.0587 12.6356 -110049.8905 4649.5255 0.0000 0.0000 0.0000 -92569.6982 0.0000 -92569.6982 -92569.6982 0.0000 -4264.9459 -4256.8078 369451.9076 -4264.9459 -4256.8078 LINE MINIMIZER BRACKET: DX 0.000514207 6.07854e-05 DU -1.1573 0.0211967 DUDX -4405.29 7.44045 529.763 LINE MINIMIZER REDUCING GRADIENT FROM 8847.74 TO 8.84774 PRESSURE: 1993 -4377.51 -70.3186 -69.2532 -70.3186 -4466.31 32.4526 -69.2532 32.4526 -3936.35 GPRESSURE: 1993 -4369.92 -69.2485 -69.4843 -64.1654 -4458 28.1413 -72.6131 34.269 -3932.82 ENERGY: 1993 3172.2814 4030.1919 5615.8862 12.6392 -110055.4584 4650.9015 0.0000 0.0000 0.0000 -92573.5582 0.0000 -92573.5582 -92573.5582 0.0000 -4260.0535 -4253.5803 369451.9076 -4260.0535 -4253.5803 PRESSURE: 1994 -4373.76 -70.4122 -69.2699 -70.4122 -4458.41 32.7948 -69.2699 32.7948 -3939.47 GPRESSURE: 1994 -4366.2 -68.9636 -69.3151 -63.7458 -4451.52 28.4715 -72.8581 34.9232 -3933.98 ENERGY: 1994 3172.6033 4032.7410 5615.7520 12.6660 -110061.2054 4652.4582 0.0000 0.0000 0.0000 -92574.9849 0.0000 -92574.9849 -92574.9849 0.0000 -4257.2115 -4250.5650 369451.9076 -4257.2115 -4250.5650 PRESSURE: 1995 -4371.95 -70.5986 -69.1093 -70.5986 -4448.08 33.3487 -69.1093 33.3487 -3951.1 GPRESSURE: 1995 -4358.69 -68.4167 -68.7513 -62.9239 -4438.53 29.1456 -73.1145 36.2162 -3936.32 ENERGY: 1995 3178.5194 4039.6920 5615.5981 12.7890 -110072.6472 4656.1415 0.0000 0.0000 0.0000 -92569.9072 0.0000 -92569.9072 -92569.9072 0.0000 -4257.0431 -4244.5126 369451.9076 -4257.0431 -4244.5126 LINE MINIMIZER BRACKET: DX 0.000586589 0.00117318 DU -1.42669 5.07772 DUDX -4502.22 -141.125 8644.17 PRESSURE: 1996 -4373.25 -70.4191 -69.2773 -70.4191 -4457 32.8248 -69.2773 32.8248 -3940.32 GPRESSURE: 1996 -4365.47 -68.8944 -69.2857 -63.651 -4450.17 28.5039 -72.9083 35.0222 -3934.23 ENERGY: 1996 3172.8782 4033.3250 5615.7297 12.6742 -110062.3468 4652.7918 0.0000 0.0000 0.0000 -92574.9479 0.0000 -92574.9479 -92574.9479 0.0000 -4256.8579 -4249.9557 369451.9076 -4256.8579 -4249.9557 LINE MINIMIZER BRACKET: DX 0.000586589 0.000117318 DU -1.42669 0.036955 DUDX -4502.22 -141.125 733.16 PRESSURE: 1997 -4373.69 -70.4182 -69.2727 -70.4182 -4458.2 32.7942 -69.2727 32.7942 -3939.59 GPRESSURE: 1997 -4366.1 -68.9573 -69.312 -63.7357 -4451.32 28.4707 -72.8671 34.9328 -3934.01 ENERGY: 1997 3172.6412 4032.8297 5615.7485 12.6672 -110061.3869 4652.5093 0.0000 0.0000 0.0000 -92574.9909 0.0000 -92574.9909 -92574.9909 0.0000 -4257.1570 -4250.4757 369451.9076 -4257.1570 -4250.4757 LINE MINIMIZER BRACKET: DX 1.81491e-05 9.91687e-05 DU -0.00600539 0.0429604 DUDX -141.125 -5.96922 733.16 LINE MINIMIZER REDUCING GRADIENT FROM 9296.95 TO 9.29695 PRESSURE: 1998 -4379.26 -66.682 -66.4222 -66.682 -4463.64 28.2284 -66.4222 28.2284 -3937.84 GPRESSURE: 1998 -4367.14 -65.2904 -66.8495 -60.3098 -4455.74 23.315 -69.3696 30.0638 -3930.34 ENERGY: 1998 3174.7740 4036.9685 5615.5857 12.6761 -110073.1592 4654.2906 0.0000 0.0000 0.0000 -92578.8643 0.0000 -92578.8643 -92578.8643 0.0000 -4260.2468 -4251.0746 369451.9076 -4260.2468 -4251.0746 PRESSURE: 1999 -4386.75 -63.0031 -63.5481 -63.0031 -4470.92 23.513 -63.5481 23.513 -3938.03 GPRESSURE: 1999 -4368.17 -61.6706 -64.3423 -56.9316 -4460.1 18.059 -65.8275 25.0775 -3926.75 ENERGY: 1999 3178.8270 4041.7832 5615.4560 12.7066 -110084.8973 4656.2632 0.0000 0.0000 0.0000 -92579.8614 0.0000 -92579.8614 -92579.8614 0.0000 -4265.2354 -4251.6739 369451.9076 -4265.2354 -4251.6739 PRESSURE: 2000 -4407.97 -55.5516 -57.8289 -55.5516 -4491.54 14.1318 -57.8289 14.1318 -3944.8 GPRESSURE: 2000 -4370.73 -54.2952 -59.2973 -50.0549 -4469.14 7.73622 -58.7439 15.2723 -3920.37 TIMING: 2000 CPU: 22.9374, 0.0110099/step Wall: 22.9374, 0.0110099/step, 0.00611662 hours remaining, 3762.484375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2000 3192.7190 4053.4395 5615.2948 12.8319 -110108.7947 4660.8139 0.0000 0.0000 0.0000 -92573.6956 0.0000 -92573.6956 -92573.6956 0.0000 -4281.4367 -4253.4128 369451.9076 -4281.4367 -4253.4128 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2000 LINE MINIMIZER BRACKET: DX 0.000566478 0.00113296 DU -0.997108 6.16577 DUDX -4399.96 518.447 10441.1 WRITING COORDINATES TO DCD FILE AT STEP 2000 WRITING COORDINATES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART COORDINATES The last position output (seq=2000) takes 0.010 seconds, 3762.484 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2001 -4385.8 -63.4268 -63.8707 -63.4268 -4469.98 24.0754 -63.8707 24.0754 -3937.89 GPRESSURE: 2001 -4368.05 -62.0882 -64.6247 -57.3206 -4459.58 18.6814 -66.2274 25.6675 -3927.14 ENERGY: 2001 3178.2689 4041.2014 5615.4691 12.7020 -110083.5486 4656.0289 0.0000 0.0000 0.0000 -92579.8783 0.0000 -92579.8783 -92579.8783 0.0000 -4264.5566 -4251.5899 369451.9076 -4264.5566 -4251.5899 LINE MINIMIZER BRACKET: DX 0.000502034 6.44441e-05 DU -1.01402 0.0169074 DUDX -4399.96 -42.4408 518.447 PRESSURE: 2002 -4385.89 -63.3912 -63.8381 -63.3912 -4470.06 24.0199 -63.8381 24.0199 -3937.91 GPRESSURE: 2002 -4368.05 -62.0542 -64.5965 -57.2886 -4459.63 18.6207 -66.187 25.6096 -3927.1 ENERGY: 2002 3178.3236 4041.2592 5615.4678 12.7025 -110083.6795 4656.0522 0.0000 0.0000 0.0000 -92579.8743 0.0000 -92579.8743 -92579.8743 0.0000 -4264.6191 -4251.5942 369451.9076 -4264.6191 -4251.5942 LINE MINIMIZER BRACKET: DX 0.000502034 6.44441e-06 DU -1.01402 0.00404166 DUDX -4399.96 -42.4408 13.6971 PRESSURE: 2003 -4385.81 -63.4219 -63.8667 -63.4219 -4469.98 24.0704 -63.8667 24.0704 -3937.89 GPRESSURE: 2003 -4368.05 -62.0836 -64.6211 -57.3159 -4459.59 18.6758 -66.2228 25.6622 -3927.13 ENERGY: 2003 3178.2744 4041.2072 5615.4690 12.7021 -110083.5604 4656.0312 0.0000 0.0000 0.0000 -92579.8766 0.0000 -92579.8766 -92579.8766 0.0000 -4264.5615 -4251.5889 369451.9076 -4264.5615 -4251.5889 LINE MINIMIZER BRACKET: DX 0.000502034 6.44441e-07 DU -1.01402 0.00166593 DUDX -4399.96 -42.4408 -36.8375 PRESSURE: 2004 -4385.8 -63.4268 -63.8707 -63.4268 -4469.98 24.0754 -63.8707 24.0754 -3937.89 GPRESSURE: 2004 -4368.05 -62.0882 -64.6247 -57.3206 -4459.58 18.6814 -66.2274 25.6675 -3927.14 ENERGY: 2004 3178.2689 4041.2014 5615.4691 12.7020 -110083.5486 4656.0289 0.0000 0.0000 0.0000 -92579.8783 0.0000 -92579.8783 -92579.8783 0.0000 -4264.5566 -4251.5899 369451.9076 -4264.5566 -4251.5899 LINE MINIMIZER REDUCING GRADIENT FROM 10077.5 TO 10.0775 PRESSURE: 2005 -4383.15 -63.3915 -69.5294 -63.3915 -4464.62 26.0258 -69.5294 26.0258 -3933.3 GPRESSURE: 2005 -4370 -62.0012 -69.6677 -57.9219 -4459.07 21.3228 -70.5087 28.1749 -3927.83 ENERGY: 2005 3177.1484 4044.5843 5615.3081 12.7302 -110091.6961 4658.0334 0.0000 0.0000 0.0000 -92583.8917 0.0000 -92583.8917 -92583.8917 0.0000 -4260.3582 -4252.3004 369451.9076 -4260.3582 -4252.3004 PRESSURE: 2006 -4382.57 -63.4489 -75.0943 -63.4489 -4461.24 28.0694 -75.0943 28.0694 -3930.74 GPRESSURE: 2006 -4371.92 -62.0191 -74.5723 -58.6012 -4458.44 24.1007 -74.6502 30.7995 -3928.55 ENERGY: 2006 3178.2773 4048.6250 5615.1687 12.7672 -110099.7819 4660.2514 0.0000 0.0000 0.0000 -92584.6924 0.0000 -92584.6924 -92584.6924 0.0000 -4258.1817 -4252.9700 369451.9076 -4258.1817 -4252.9700 PRESSURE: 2007 -4387.92 -63.646 -86.4585 -63.646 -4460.79 31.9703 -86.4585 31.9703 -3932.07 GPRESSURE: 2007 -4375.98 -62.1636 -84.493 -60.0065 -4457.3 29.5677 -83.0278 35.9118 -3930.44 ENERGY: 2007 3187.2929 4058.6813 5614.9547 12.8677 -110116.1468 4665.3655 0.0000 0.0000 0.0000 -92576.9848 0.0000 -92576.9848 -92576.9848 0.0000 -4260.2623 -4254.5745 369451.9076 -4260.2623 -4254.5745 LINE MINIMIZER BRACKET: DX 0.000540846 0.00108169 DU -0.80062 7.70762 DUDX -4377.51 1341.64 12863 PRESSURE: 2008 -4382.5 -63.4135 -73.795 -63.4135 -4461.84 27.5696 -73.795 27.5696 -3931.13 GPRESSURE: 2008 -4371.44 -61.9918 -73.4392 -58.419 -4458.58 23.4233 -73.6945 30.1625 -3928.34 ENERGY: 2008 3177.8051 4047.6049 5615.1999 12.7576 -110097.8409 4659.7043 0.0000 0.0000 0.0000 -92584.7692 0.0000 -92584.7692 -92584.7692 0.0000 -4258.4907 -4252.7870 369451.9076 -4258.4907 -4252.7870 LINE MINIMIZER BRACKET: DX 0.000412279 0.000128567 DU -0.87741 0.0767908 DUDX -4377.51 -20.1242 1341.64 PRESSURE: 2009 -4382.52 -63.4158 -73.9263 -63.4158 -4461.79 27.6128 -73.9263 27.6128 -3931.09 GPRESSURE: 2009 -4371.51 -61.9931 -73.5525 -58.436 -4458.58 23.4834 -73.7908 30.2196 -3928.37 ENERGY: 2009 3177.8466 4047.7052 5615.1967 12.7585 -110098.0489 4659.7585 0.0000 0.0000 0.0000 -92584.7834 0.0000 -92584.7834 -92584.7834 0.0000 -4258.4691 -4252.8195 369451.9076 -4258.4691 -4252.8195 LINE MINIMIZER BRACKET: DX 1.28567e-05 0.00011571 DU -0.0142846 0.0910754 DUDX -20.1242 115.933 1341.64 PRESSURE: 2010 -4382.51 -63.4171 -73.9122 -63.4171 -4461.8 27.6082 -73.9122 27.6082 -3931.1 GPRESSURE: 2010 -4371.5 -61.9946 -73.5405 -58.4362 -4458.58 23.4769 -73.7805 30.2139 -3928.37 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2010 3177.8424 4047.6952 5615.1970 12.7584 -110098.0259 4659.7531 0.0000 0.0000 0.0000 -92584.7799 0.0000 -92584.7799 -92584.7799 0.0000 -4258.4689 -4252.8138 369451.9076 -4258.4689 -4252.8138 LINE MINIMIZER BRACKET: DX 1.28567e-06 0.00011571 DU -0.00354712 0.0910754 DUDX 102.377 115.933 1341.64 PRESSURE: 2011 -4382.52 -63.4158 -73.9263 -63.4158 -4461.79 27.6128 -73.9263 27.6128 -3931.09 GPRESSURE: 2011 -4371.51 -61.9931 -73.5525 -58.436 -4458.58 23.4834 -73.7908 30.2196 -3928.37 ENERGY: 2011 3177.8466 4047.7052 5615.1967 12.7585 -110098.0489 4659.7585 0.0000 0.0000 0.0000 -92584.7835 0.0000 -92584.7835 -92584.7835 0.0000 -4258.4691 -4252.8195 369451.9076 -4258.4691 -4252.8195 LINE MINIMIZER REDUCING GRADIENT FROM 9224.35 TO 9.22435 PRESSURE: 2012 -4362.89 -64.8474 -75.3831 -64.8474 -4445.55 27.249 -75.3831 27.249 -3915.75 GPRESSURE: 2012 -4366.42 -65.6249 -74.7126 -61.9224 -4455.38 24.8849 -74.7377 31.0875 -3924.07 ENERGY: 2012 3172.2328 4047.9515 5615.0282 12.7053 -110097.5403 4660.9307 0.0000 0.0000 0.0000 -92588.6918 0.0000 -92588.6918 -92588.6918 0.0000 -4241.3934 -4248.6226 369451.9076 -4241.3934 -4248.6226 PRESSURE: 2013 -4345.24 -66.1595 -76.8475 -66.1595 -4431.16 26.8779 -76.8475 26.8779 -3902.23 GPRESSURE: 2013 -4361.33 -69.128 -75.8654 -65.2788 -4452.16 26.3169 -75.6611 31.9845 -3919.7 ENERGY: 2013 3168.2700 4048.8283 5614.8863 12.6699 -110097.0168 4662.3025 0.0000 0.0000 0.0000 -92590.0598 0.0000 -92590.0598 -92590.0598 0.0000 -4226.2118 -4244.3954 369451.9076 -4226.2118 -4244.3954 PRESSURE: 2014 -4316.28 -68.8804 -79.7234 -68.8804 -4407.92 26.0634 -79.7234 26.0634 -3881.39 GPRESSURE: 2014 -4351.53 -76.2181 -78.0387 -72.07 -4445.58 29.2594 -77.3823 33.7998 -3911.47 ENERGY: 2014 3165.2983 4052.4752 5614.6829 12.6531 -110096.2656 4665.6785 0.0000 0.0000 0.0000 -92585.4776 0.0000 -92585.4776 -92585.4776 0.0000 -4201.8617 -4236.1913 369451.9076 -4201.8617 -4236.1913 LINE MINIMIZER BRACKET: DX 0.000556439 0.00111288 DU -1.36802 4.58221 DUDX -4790.67 -343.132 8616.81 PRESSURE: 2015 -4342 -66.4433 -77.1129 -66.4433 -4428.49 26.7844 -77.1129 26.7844 -3899.8 GPRESSURE: 2015 -4360.36 -69.8487 -76.0657 -65.9701 -4451.5 26.5909 -75.8149 32.1464 -3918.86 ENERGY: 2015 3167.6755 4049.0793 5614.8612 12.6650 -110096.9385 4662.6015 0.0000 0.0000 0.0000 -92590.0560 0.0000 -92590.0560 -92590.0560 0.0000 -4223.4315 -4243.5752 369451.9076 -4223.4315 -4243.5752 LINE MINIMIZER BRACKET: DX 0.000556439 0.000111288 DU -1.36802 0.00386166 DUDX -4790.67 -343.132 548.544 PRESSURE: 2016 -4343.78 -66.2969 -76.9755 -66.2969 -4429.96 26.8289 -76.9755 26.8289 -3901.14 GPRESSURE: 2016 -4360.91 -69.4635 -75.9652 -65.6015 -4451.88 26.4341 -75.7381 32.0508 -3919.34 ENERGY: 2016 3167.9919 4048.9391 5614.8748 12.6676 -110097.0013 4662.4372 0.0000 0.0000 0.0000 -92590.0907 0.0000 -92590.0907 -92590.0907 0.0000 -4224.9609 -4244.0437 369451.9076 -4224.9609 -4244.0437 LINE MINIMIZER BRACKET: DX 5.05336e-05 6.07542e-05 DU -0.0309086 0.0347702 DUDX -343.132 61.6343 548.544 PRESSURE: 2017 -4343.92 -66.2829 -76.9574 -66.2829 -4430.08 26.8377 -76.9574 26.8377 -3901.25 GPRESSURE: 2017 -4360.95 -69.43 -75.9504 -65.569 -4451.91 26.4264 -75.7252 32.0487 -3919.37 ENERGY: 2017 3168.0191 4048.9278 5614.8759 12.6678 -110097.0019 4662.4237 0.0000 0.0000 0.0000 -92590.0876 0.0000 -92590.0876 -92590.0876 0.0000 -4225.0842 -4244.0778 369451.9076 -4225.0842 -4244.0778 LINE MINIMIZER BRACKET: DX 5.05336e-06 6.07542e-05 DU -0.00311902 0.0347702 DUDX 21.1462 61.6343 548.544 PRESSURE: 2018 -4343.78 -66.2969 -76.9755 -66.2969 -4429.96 26.8289 -76.9755 26.8289 -3901.14 GPRESSURE: 2018 -4360.91 -69.4635 -75.9652 -65.6015 -4451.88 26.4341 -75.7381 32.0508 -3919.34 ENERGY: 2018 3167.9919 4048.9391 5614.8748 12.6676 -110097.0014 4662.4372 0.0000 0.0000 0.0000 -92590.0908 0.0000 -92590.0908 -92590.0908 0.0000 -4224.9609 -4244.0437 369451.9076 -4224.9609 -4244.0437 LINE MINIMIZER REDUCING GRADIENT FROM 8865.6 TO 8.8656 PRESSURE: 2019 -4339.75 -63.5073 -76.8001 -63.5073 -4427.84 24.5703 -76.8001 24.5703 -3893.14 GPRESSURE: 2019 -4358.89 -68.5919 -75.9073 -64.3825 -4451.71 24.314 -75.8459 30.5035 -3911.52 ENERGY: 2019 3166.5723 4048.0601 5614.7129 12.6308 -110099.2557 4663.5720 0.0000 0.0000 0.0000 -92593.7076 0.0000 -92593.7076 -92593.7076 0.0000 -4220.2451 -4240.7086 369451.9076 -4220.2451 -4240.7086 PRESSURE: 2020 -4337.76 -60.7732 -76.6619 -60.7732 -4427.58 22.3692 -76.6619 22.3692 -3887.24 GPRESSURE: 2020 -4357.06 -67.759 -75.8713 -63.2003 -4451.55 22.2634 -75.9756 29.0106 -3904.04 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2020 3167.0060 4047.7877 5614.5823 12.6201 -110101.6419 4664.8960 0.0000 0.0000 0.0000 -92594.7498 0.0000 -92594.7498 -92594.7498 0.0000 -4217.5247 -4237.5491 369451.9076 -4217.5247 -4237.5491 PRESSURE: 2021 -4339.48 -55.2356 -76.3878 -55.2356 -4432.69 18.0977 -76.3878 18.0977 -3881.02 GPRESSURE: 2021 -4353.56 -65.9916 -75.7368 -60.7184 -4451.37 18.3026 -76.1692 26.1354 -3889.29 ENERGY: 2021 3173.4419 4049.0648 5614.4150 12.6774 -110106.5033 4668.1405 0.0000 0.0000 0.0000 -92588.7637 0.0000 -92588.7637 -92588.7637 0.0000 -4217.7308 -4231.4085 369451.9076 -4217.7308 -4231.4085 LINE MINIMIZER BRACKET: DX 0.000562959 0.00112592 DU -1.04215 5.98603 DUDX -4153.19 574.781 10096.6 PRESSURE: 2022 -4337.93 -61.0737 -76.6685 -61.0737 -4427.51 22.6205 -76.6685 22.6205 -3887.83 GPRESSURE: 2022 -4357.3 -67.8333 -75.8686 -63.3184 -4451.57 22.496 -75.9518 29.176 -3904.91 ENERGY: 2022 3166.8578 4047.7883 5614.5962 12.6200 -110101.3659 4664.7291 0.0000 0.0000 0.0000 -92594.7745 0.0000 -92594.7745 -92594.7745 0.0000 -4217.7570 -4237.9288 369451.9076 -4217.7570 -4237.9288 LINE MINIMIZER BRACKET: DX 0.000496269 6.66899e-05 DU -1.06693 0.0247798 DUDX -4153.19 13.6417 574.781 PRESSURE: 2023 -4338.05 -61.3065 -76.654 -61.3065 -4427.47 22.8153 -76.654 22.8153 -3888.27 GPRESSURE: 2023 -4357.46 -67.8986 -75.8459 -63.4159 -4451.58 22.6784 -75.9146 29.3077 -3905.55 ENERGY: 2023 3166.7644 4047.7943 5614.6067 12.6202 -110101.1437 4664.6066 0.0000 0.0000 0.0000 -92594.7515 0.0000 -92594.7515 -92594.7515 0.0000 -4217.9294 -4238.1941 369451.9076 -4217.9294 -4238.1941 LINE MINIMIZER BRACKET: DX 4.96269e-05 6.66899e-05 DU -0.0230038 0.0247798 DUDX -403.595 13.6417 574.781 PRESSURE: 2024 -4337.93 -61.0994 -76.672 -61.0994 -4427.51 22.6389 -76.672 22.6389 -3887.87 GPRESSURE: 2024 -4357.31 -67.843 -75.8715 -63.3305 -4451.58 22.5129 -75.9533 29.1878 -3904.97 ENERGY: 2024 3166.8478 4047.7887 5614.5972 12.6200 -110101.3411 4664.7168 0.0000 0.0000 0.0000 -92594.7706 0.0000 -92594.7706 -92594.7706 0.0000 -4217.7710 -4237.9526 369451.9076 -4217.7710 -4237.9526 LINE MINIMIZER BRACKET: DX 4.96269e-06 6.66899e-05 DU -0.00392883 0.0247798 DUDX -28.1069 13.6417 574.781 PRESSURE: 2025 -4337.93 -61.0754 -76.6669 -61.0754 -4427.51 22.6226 -76.6669 22.6226 -3887.83 GPRESSURE: 2025 -4357.3 -67.8334 -75.8671 -63.3187 -4451.57 22.498 -75.95 29.1774 -3904.92 ENERGY: 2025 3166.8568 4047.7883 5614.5963 12.6200 -110101.3623 4664.7278 0.0000 0.0000 0.0000 -92594.7731 0.0000 -92594.7731 -92594.7731 0.0000 -4217.7573 -4237.9301 369451.9076 -4217.7573 -4237.9301 LINE MINIMIZER BRACKET: DX 4.96269e-07 6.66899e-05 DU -0.00148236 0.0247798 DUDX 9.47278 13.6417 574.781 PRESSURE: 2026 -4337.93 -61.0737 -76.6685 -61.0737 -4427.51 22.6205 -76.6685 22.6205 -3887.83 GPRESSURE: 2026 -4357.3 -67.8333 -75.8686 -63.3184 -4451.57 22.496 -75.9518 29.176 -3904.91 ENERGY: 2026 3166.8578 4047.7883 5614.5962 12.6200 -110101.3659 4664.7291 0.0000 0.0000 0.0000 -92594.7745 0.0000 -92594.7745 -92594.7745 0.0000 -4217.7570 -4237.9288 369451.9076 -4217.7570 -4237.9288 LINE MINIMIZER REDUCING GRADIENT FROM 9735.41 TO 9.73541 PRESSURE: 2027 -4354.97 -61.9383 -77.5905 -61.9383 -4440.62 24.2663 -77.5905 24.2663 -3907.11 GPRESSURE: 2027 -4362.58 -68.1747 -75.617 -64.6551 -4452.29 23.0111 -76.9398 30.0264 -3911.63 ENERGY: 2027 3170.7174 4046.3436 5614.4190 12.6564 -110109.0648 4666.3130 0.0000 0.0000 0.0000 -92598.6154 0.0000 -92598.6154 -92598.6154 0.0000 -4234.2345 -4242.1656 369451.9076 -4234.2345 -4242.1656 PRESSURE: 2028 -4374.15 -62.7112 -78.614 -62.7112 -4455.81 25.8396 -78.614 25.8396 -3928.38 GPRESSURE: 2028 -4367.99 -68.4059 -75.4478 -65.8749 -4453.09 23.4398 -77.9877 30.7779 -3918.39 ENERGY: 2028 3176.4402 4045.5681 5614.2713 12.7130 -110116.8290 4668.0966 0.0000 0.0000 0.0000 -92599.7399 0.0000 -92599.7399 -92599.7399 0.0000 -4252.7820 -4246.4888 369451.9076 -4252.7820 -4246.4888 PRESSURE: 2029 -4418.75 -64.4903 -80.7839 -64.4903 -4491.85 29.0279 -80.7839 29.0279 -3977.23 GPRESSURE: 2029 -4378.99 -69.0493 -75.1267 -68.4778 -4454.44 24.3015 -80.1358 32.2727 -3932.39 ENERGY: 2029 3193.5020 4046.0238 5614.0636 12.8866 -110132.4313 4672.2909 0.0000 0.0000 0.0000 -92593.6644 0.0000 -92593.6644 -92593.6644 0.0000 -4295.9449 -4255.2733 369451.9076 -4295.9449 -4255.2733 LINE MINIMIZER BRACKET: DX 0.000533581 0.00106716 DU -1.12456 6.07551 DUDX -4627.62 502.651 10856.5 PRESSURE: 2030 -4372.13 -62.6443 -78.521 -62.6443 -4454.23 25.668 -78.521 25.668 -3926.18 GPRESSURE: 2030 -4367.43 -68.3935 -75.4748 -65.7661 -4453.04 23.382 -77.8939 30.6885 -3917.72 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2030 3175.7839 4045.6156 5614.2847 12.7064 -110116.0624 4667.9090 0.0000 0.0000 0.0000 -92599.7628 0.0000 -92599.7628 -92599.7628 0.0000 -4250.8476 -4246.0654 369451.9076 -4250.8476 -4246.0654 LINE MINIMIZER BRACKET: DX 0.000480223 5.33581e-05 DU -1.1474 0.0228429 DUDX -4627.62 -11.824 502.651 PRESSURE: 2031 -4372.32 -62.6493 -78.5276 -62.6493 -4454.38 25.6909 -78.5276 25.6909 -3926.4 GPRESSURE: 2031 -4367.48 -68.3928 -75.4691 -65.7745 -4453.04 23.3938 -77.9003 30.7036 -3917.79 ENERGY: 2031 3175.8487 4045.6105 5614.2834 12.7071 -110116.1344 4667.9277 0.0000 0.0000 0.0000 -92599.7571 0.0000 -92599.7571 -92599.7571 0.0000 -4251.0353 -4246.1027 369451.9076 -4251.0353 -4246.1027 LINE MINIMIZER BRACKET: DX 0.000480223 5.33581e-06 DU -1.1474 0.00563412 DUDX -4627.62 -11.824 39.5307 PRESSURE: 2032 -4372.15 -62.6453 -78.5225 -62.6453 -4454.25 25.6692 -78.5225 25.6692 -3926.21 GPRESSURE: 2032 -4367.44 -68.3939 -75.475 -65.7677 -4453.04 23.3819 -77.8954 30.689 -3917.73 ENERGY: 2032 3175.7904 4045.6150 5614.2846 12.7065 -110116.0700 4667.9109 0.0000 0.0000 0.0000 -92599.7626 0.0000 -92599.7626 -92599.7626 0.0000 -4250.8667 -4246.0695 369451.9076 -4250.8667 -4246.0695 LINE MINIMIZER BRACKET: DX 0.000480223 5.33581e-07 DU -1.1474 0.000163898 DUDX -4627.62 -11.824 -6.68355 PRESSURE: 2033 -4372.13 -62.6443 -78.521 -62.6443 -4454.23 25.668 -78.521 25.668 -3926.18 GPRESSURE: 2033 -4367.43 -68.3935 -75.4748 -65.7661 -4453.04 23.382 -77.8939 30.6885 -3917.72 ENERGY: 2033 3175.7839 4045.6156 5614.2847 12.7064 -110116.0624 4667.9090 0.0000 0.0000 0.0000 -92599.7628 0.0000 -92599.7628 -92599.7628 0.0000 -4250.8476 -4246.0654 369451.9076 -4250.8476 -4246.0654 LINE MINIMIZER REDUCING GRADIENT FROM 8019.65 TO 8.01965 PRESSURE: 2034 -4382.54 -62.5449 -77.7399 -62.5449 -4468.17 25.1631 -77.7399 25.1631 -3926.43 GPRESSURE: 2034 -4370.17 -66.367 -74.0458 -65.2828 -4458.53 22.4313 -77.7121 29.8041 -3914.49 ENERGY: 2034 3177.8667 4043.0025 5614.1539 12.7028 -110119.5344 4668.6547 0.0000 0.0000 0.0000 -92603.1537 0.0000 -92603.1537 -92603.1537 0.0000 -4259.0463 -4247.7262 369451.9076 -4259.0463 -4247.7262 PRESSURE: 2035 -4394.66 -62.4677 -77.0413 -62.4677 -4483.71 24.643 -77.0413 24.643 -3928.33 GPRESSURE: 2035 -4372.89 -64.338 -72.6738 -64.7932 -4463.98 21.4609 -77.5818 28.8861 -3911.29 ENERGY: 2035 3181.7911 4041.0058 5614.0489 12.7172 -110122.9594 4669.5566 0.0000 0.0000 0.0000 -92603.8398 0.0000 -92603.8398 -92603.8398 0.0000 -4268.9009 -4249.3870 369451.9076 -4268.9009 -4249.3870 PRESSURE: 2036 -4424.46 -62.0576 -75.4935 -62.0576 -4520.13 23.7344 -75.4935 23.7344 -3937.5 GPRESSURE: 2036 -4378.71 -59.9697 -69.6546 -63.4879 -4475.37 19.6311 -77.0793 27.1503 -3905.43 ENERGY: 2036 3195.1810 4038.8582 5613.9162 12.7996 -110130.1087 4671.8456 0.0000 0.0000 0.0000 -92597.5081 0.0000 -92597.5081 -92597.5081 0.0000 -4294.0274 -4253.1708 369451.9076 -4294.0274 -4253.1708 LINE MINIMIZER BRACKET: DX 0.000583599 0.0011672 DU -0.686087 6.33171 DUDX -3536.43 959.698 9997.32 PRESSURE: 2037 -4391.78 -62.4972 -77.1864 -62.4972 -4480.12 24.7485 -77.1864 24.7485 -3927.79 GPRESSURE: 2037 -4372.27 -64.809 -72.9737 -64.918 -4462.8 21.6683 -77.6003 29.0827 -3912.03 ENERGY: 2037 3180.7486 4041.4008 5614.0703 12.7124 -110122.2126 4669.3401 0.0000 0.0000 0.0000 -92603.9403 0.0000 -92603.9403 -92603.9403 0.0000 -4266.5619 -4249.0333 369451.9076 -4266.5619 -4249.0333 LINE MINIMIZER BRACKET: DX 0.000452452 0.000131147 DU -0.786606 0.100518 DUDX -3536.43 -51.9008 959.698 PRESSURE: 2038 -4392.06 -62.4889 -77.171 -62.4889 -4480.49 24.7315 -77.171 24.7315 -3927.86 GPRESSURE: 2038 -4372.33 -64.7568 -72.9424 -64.9001 -4462.93 21.6406 -77.598 29.0563 -3911.97 ENERGY: 2038 3180.8487 4041.3599 5614.0681 12.7128 -110122.2949 4669.3614 0.0000 0.0000 0.0000 -92603.9440 0.0000 -92603.9440 -92603.9440 0.0000 -4266.8000 -4249.0766 369451.9076 -4266.8000 -4249.0766 LINE MINIMIZER BRACKET: DX 1.31147e-05 0.000118032 DU -0.00369432 0.104213 DUDX -51.9008 49.2119 959.698 PRESSURE: 2039 -4392.03 -62.4895 -77.1754 -62.4895 -4480.45 24.7318 -77.1754 24.7318 -3927.84 GPRESSURE: 2039 -4372.32 -64.7617 -72.9483 -64.9016 -4462.91 21.6421 -77.6011 29.0576 -3911.98 ENERGY: 2039 3180.8386 4041.3640 5614.0683 12.7128 -110122.2833 4669.3593 0.0000 0.0000 0.0000 -92603.9403 0.0000 -92603.9403 -92603.9403 0.0000 -4266.7725 -4249.0688 369451.9076 -4266.7725 -4249.0688 LINE MINIMIZER BRACKET: DX 1.31147e-06 0.000118032 DU -0.00371782 0.104213 DUDX 39.1032 49.2119 959.698 PRESSURE: 2040 -4392.06 -62.4889 -77.171 -62.4889 -4480.49 24.7315 -77.171 24.7315 -3927.86 GPRESSURE: 2040 -4372.33 -64.7568 -72.9424 -64.9001 -4462.93 21.6406 -77.598 29.0563 -3911.97 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2040 3180.8487 4041.3599 5614.0681 12.7128 -110122.2949 4669.3614 0.0000 0.0000 0.0000 -92603.9440 0.0000 -92603.9440 -92603.9440 0.0000 -4266.8000 -4249.0766 369451.9076 -4266.8000 -4249.0766 LINE MINIMIZER REDUCING GRADIENT FROM 7998.68 TO 7.99868 PRESSURE: 2041 -4387.4 -63.4509 -78.7263 -63.4509 -4475.42 26.2645 -78.7263 26.2645 -3915.25 GPRESSURE: 2041 -4371.16 -64.5661 -74.9852 -64.8804 -4460.97 22.3327 -80.1538 30.0713 -3903.59 ENERGY: 2041 3178.6079 4038.0647 5613.9575 12.6756 -110120.0802 4669.4582 0.0000 0.0000 0.0000 -92607.3163 0.0000 -92607.3163 -92607.3163 0.0000 -4259.3548 -4245.2417 369451.9076 -4259.3548 -4245.2417 PRESSURE: 2042 -4384.66 -64.4166 -80.1455 -64.4166 -4472.13 27.7041 -80.1455 27.7041 -3904.67 GPRESSURE: 2042 -4370.21 -64.3436 -76.8642 -64.8262 -4459.17 22.9361 -82.5414 30.998 -3895.68 ENERGY: 2042 3177.9431 4035.3086 5613.8676 12.6566 -110118.0911 4669.7018 0.0000 0.0000 0.0000 -92608.6135 0.0000 -92608.6135 -92608.6135 0.0000 -4253.8203 -4241.6854 369451.9076 -4253.8203 -4241.6854 PRESSURE: 2043 -4384.4 -66.4878 -83.0897 -66.4878 -4470.39 30.6742 -83.0897 30.6742 -3888.14 GPRESSURE: 2043 -4368.4 -63.9237 -80.6479 -64.7524 -4455.53 24.2424 -87.3676 32.9286 -3879.83 ENERGY: 2043 3181.3462 4031.4130 5613.7497 12.6726 -110113.9995 4670.6445 0.0000 0.0000 0.0000 -92604.1736 0.0000 -92604.1736 -92604.1736 0.0000 -4247.6449 -4234.5862 369451.9076 -4247.6449 -4234.5862 LINE MINIMIZER BRACKET: DX 0.00057445 0.0011489 DU -1.29714 4.43985 DUDX -4063.06 -121.498 7792.84 PRESSURE: 2044 -4384.29 -64.6168 -80.4589 -64.6168 -4471.64 28.0076 -80.4589 28.0076 -3902.71 GPRESSURE: 2044 -4369.99 -64.3025 -77.2634 -64.8188 -4458.78 23.0762 -83.0454 31.1992 -3894.07 ENERGY: 2044 3177.9993 4034.8220 5613.8521 12.6549 -110117.6630 4669.7685 0.0000 0.0000 0.0000 -92608.5661 0.0000 -92608.5661 -92608.5661 0.0000 -4252.8823 -4240.9500 369451.9076 -4252.8823 -4240.9500 LINE MINIMIZER BRACKET: DX 0.00057445 0.00011489 DU -1.29714 0.0473097 DUDX -4063.06 -121.498 667.902 PRESSURE: 2045 -4384.61 -64.4369 -80.1853 -64.4369 -4472.07 27.7261 -80.1853 27.7261 -3904.44 GPRESSURE: 2045 -4370.18 -64.3367 -76.9138 -64.8233 -4459.12 22.9394 -82.6029 31.0089 -3895.49 ENERGY: 2045 3177.9463 4035.2521 5613.8658 12.6563 -110118.0349 4669.7091 0.0000 0.0000 0.0000 -92608.6053 0.0000 -92608.6053 -92608.6053 0.0000 -4253.7023 -4241.5943 369451.9076 -4253.7023 -4241.5943 LINE MINIMIZER BRACKET: DX 0.00057445 1.30877e-05 DU -1.29714 0.00819714 DUDX -4063.06 -121.498 -31.5317 PRESSURE: 2046 -4384.66 -64.4166 -80.1455 -64.4166 -4472.13 27.7041 -80.1455 27.7041 -3904.67 GPRESSURE: 2046 -4370.21 -64.3436 -76.8642 -64.8262 -4459.17 22.9361 -82.5414 30.998 -3895.68 ENERGY: 2046 3177.9431 4035.3086 5613.8676 12.6566 -110118.0911 4669.7018 0.0000 0.0000 0.0000 -92608.6134 0.0000 -92608.6134 -92608.6134 0.0000 -4253.8203 -4241.6854 369451.9076 -4253.8203 -4241.6854 LINE MINIMIZER REDUCING GRADIENT FROM 10193 TO 10.193 PRESSURE: 2047 -4379.73 -64.6558 -78.4515 -64.6558 -4468.58 27.6837 -78.4515 27.6837 -3907.39 GPRESSURE: 2047 -4368.94 -64.7057 -74.9377 -64.8938 -4458.56 21.9796 -80.2652 29.0823 -3898.76 ENERGY: 2047 3175.9685 4033.1364 5613.7016 12.6123 -110118.1407 4670.1908 0.0000 0.0000 0.0000 -92612.5312 0.0000 -92612.5312 -92612.5312 0.0000 -4251.8990 -4242.0880 369451.9076 -4251.8990 -4242.0880 PRESSURE: 2048 -4377.08 -65.0327 -76.7548 -65.0327 -4467.19 27.6723 -76.7548 27.6723 -3912.26 GPRESSURE: 2048 -4367.81 -65.1305 -72.9861 -65.0195 -4458.14 20.9969 -77.9757 27.1251 -3902.07 ENERGY: 2048 3175.6654 4031.5678 5613.5636 12.5904 -110118.3243 4670.8635 0.0000 0.0000 0.0000 -92614.0737 0.0000 -92614.0737 -92614.0737 0.0000 -4252.1741 -4242.6706 369451.9076 -4252.1741 -4242.6706 PRESSURE: 2049 -4378.28 -66.1277 -73.4073 -66.1277 -4470.6 27.9185 -73.4073 27.9185 -3928.03 GPRESSURE: 2049 -4365.63 -66.1258 -69.0973 -65.3721 -4457.48 19.1686 -73.414 23.3381 -3908.93 ENERGY: 2049 3180.1031 4030.2441 5613.3703 12.6140 -110118.7793 4672.7821 0.0000 0.0000 0.0000 -92609.6657 0.0000 -92609.6657 -92609.6657 0.0000 -4258.9694 -4244.0101 369451.9076 -4258.9694 -4244.0101 LINE MINIMIZER BRACKET: DX 0.000510173 0.00102035 DU -1.5425 4.408 DUDX -5379.37 -545.283 9214.22 PRESSURE: 2050 -4376.84 -65.1461 -76.3987 -65.1461 -4467.17 27.7007 -76.3987 27.7007 -3913.48 GPRESSURE: 2050 -4367.62 -65.2466 -72.579 -65.0761 -4458.07 20.8255 -77.4986 26.7602 -3902.75 TIMING: 2050 CPU: 23.502, 0.0112927/step Wall: 23.502, 0.0112927/step, 0.0061169 hours remaining, 3762.484375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2050 3175.8059 4031.3266 5613.5393 12.5887 -110118.3828 4671.0205 0.0000 0.0000 0.0000 -92614.1017 0.0000 -92614.1017 -92614.1017 0.0000 -4252.4983 -4242.8136 369451.9076 -4252.4983 -4242.8136 LINE MINIMIZER BRACKET: DX 0.000102035 0.000918312 DU -0.028054 4.43605 DUDX -545.283 424.63 9214.22 PRESSURE: 2051 -4376.88 -65.1184 -76.5029 -65.1184 -4467.18 27.6847 -76.5029 27.6847 -3913.11 GPRESSURE: 2051 -4367.66 -65.2198 -72.699 -65.0671 -4458.1 20.871 -77.6389 26.8636 -3902.55 ENERGY: 2051 3175.7561 4031.3973 5613.5465 12.5892 -110118.3669 4670.9721 0.0000 0.0000 0.0000 -92614.1057 0.0000 -92614.1057 -92614.1057 0.0000 -4252.3932 -4242.7718 369451.9076 -4252.3932 -4242.7718 LINE MINIMIZER BRACKET: DX 7.10681e-05 3.09666e-05 DU -0.0320845 0.00403052 DUDX -545.283 130.316 424.63 PRESSURE: 2052 -4376.91 -65.1005 -76.5296 -65.1005 -4467.17 27.682 -76.5296 27.682 -3913.02 GPRESSURE: 2052 -4367.68 -65.2008 -72.7299 -65.0534 -4458.1 20.8846 -77.6755 26.8916 -3902.5 ENERGY: 2052 3175.7444 4031.4158 5613.5484 12.5893 -110118.3620 4670.9597 0.0000 0.0000 0.0000 -92614.1044 0.0000 -92614.1044 -92614.1044 0.0000 -4252.3664 -4242.7604 369451.9076 -4252.3664 -4242.7604 LINE MINIMIZER BRACKET: DX 7.95951e-06 3.09666e-05 DU -0.00135704 0.00403052 DUDX 54.6631 130.316 424.63 PRESSURE: 2053 -4376.88 -65.1184 -76.5029 -65.1184 -4467.18 27.6847 -76.5029 27.6847 -3913.11 GPRESSURE: 2053 -4367.66 -65.2198 -72.699 -65.0671 -4458.1 20.871 -77.6389 26.8636 -3902.55 ENERGY: 2053 3175.7561 4031.3973 5613.5465 12.5892 -110118.3669 4670.9721 0.0000 0.0000 0.0000 -92614.1058 0.0000 -92614.1058 -92614.1058 0.0000 -4252.3932 -4242.7718 369451.9076 -4252.3932 -4242.7718 LINE MINIMIZER REDUCING GRADIENT FROM 9928.9 TO 9.9289 PRESSURE: 2054 -4382.21 -64.7521 -77.5886 -64.7521 -4475.96 28.2151 -77.5886 28.2151 -3914.54 GPRESSURE: 2054 -4367.11 -64.0195 -73.8337 -64.2538 -4460.62 23.0469 -77.3786 28.3358 -3901.99 ENERGY: 2054 3177.8406 4032.2109 5613.3534 12.5485 -110125.3294 4671.5805 0.0000 0.0000 0.0000 -92617.7953 0.0000 -92617.7953 -92617.7953 0.0000 -4257.5698 -4243.2409 369451.9076 -4257.5698 -4243.2409 PRESSURE: 2055 -4389.76 -64.3993 -78.6977 -64.3993 -4486.86 28.7748 -78.6977 28.7748 -3918.11 GPRESSURE: 2055 -4366.65 -62.7923 -74.9439 -63.4125 -4463.24 25.2547 -77.1063 29.8393 -3901.62 ENERGY: 2055 3181.8364 4033.5865 5613.1823 12.5242 -110132.3701 4672.3719 0.0000 0.0000 0.0000 -92618.8688 0.0000 -92618.8688 -92618.8688 0.0000 -4264.9108 -4243.8384 369451.9076 -4264.9108 -4243.8384 PRESSURE: 2056 -4411.65 -63.6613 -80.7902 -63.6613 -4514.73 29.6689 -80.7902 29.6689 -3931.87 GPRESSURE: 2056 -4366.08 -60.1909 -76.9351 -61.5457 -4468.53 29.4414 -76.335 32.6003 -3901.64 ENERGY: 2056 3195.5819 4038.0261 5612.9060 12.5253 -110146.6992 4674.5282 0.0000 0.0000 0.0000 -92613.1317 0.0000 -92613.1317 -92613.1317 0.0000 -4286.0812 -4245.4197 369451.9076 -4286.0812 -4245.4197 LINE MINIMIZER BRACKET: DX 0.000507871 0.00101574 DU -1.07342 5.73705 DUDX -4725.48 497.028 11026.2 PRESSURE: 2057 -4388.88 -64.4057 -78.59 -64.4057 -4485.66 28.7282 -78.59 28.7282 -3917.65 GPRESSURE: 2057 -4366.66 -62.8868 -74.8367 -63.4707 -4462.97 25.0453 -77.1387 29.6977 -3901.64 ENERGY: 2057 3181.3507 4033.4236 5613.1984 12.5259 -110131.6479 4672.2844 0.0000 0.0000 0.0000 -92618.8648 0.0000 -92618.8648 -92618.8648 0.0000 -4264.0641 -4243.7569 369451.9076 -4264.0641 -4243.7569 LINE MINIMIZER BRACKET: DX 5.07871e-05 0.00101574 DU -0.00400657 5.73705 DUDX -26.3537 497.028 11026.2 PRESSURE: 2058 -4389.39 -64.4043 -78.654 -64.4043 -4486.32 28.7625 -78.654 28.7625 -3917.89 GPRESSURE: 2058 -4366.67 -62.8354 -74.8997 -63.4392 -4463.11 25.1723 -77.1235 29.7863 -3901.61 ENERGY: 2058 3181.6245 4033.5155 5613.1892 12.5250 -110132.0510 4672.3339 0.0000 0.0000 0.0000 -92618.8629 0.0000 -92618.8629 -92618.8629 0.0000 -4264.5351 -4243.7958 369451.9076 -4264.5351 -4243.7958 LINE MINIMIZER BRACKET: DX 2.19151e-05 0.00101574 DU -0.00586861 5.73705 DUDX 271.108 497.028 11026.2 PRESSURE: 2059 -4389.76 -64.3993 -78.6977 -64.3993 -4486.86 28.7748 -78.6977 28.7748 -3918.11 GPRESSURE: 2059 -4366.65 -62.7923 -74.9439 -63.4125 -4463.24 25.2547 -77.1063 29.8393 -3901.62 ENERGY: 2059 3181.8364 4033.5865 5613.1823 12.5242 -110132.3701 4672.3719 0.0000 0.0000 0.0000 -92618.8688 0.0000 -92618.8688 -92618.8688 0.0000 -4264.9108 -4243.8384 369451.9076 -4264.9108 -4243.8384 LINE MINIMIZER REDUCING GRADIENT FROM 9018.41 TO 9.01841 PRESSURE: 2060 -4390.93 -66.9325 -78 -66.9325 -4486.47 28.3478 -78 28.3478 -3916.51 GPRESSURE: 2060 -4365.58 -64.5852 -76.3245 -65.2763 -4460.86 26.6974 -77.0169 32.1355 -3900.32 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2060 3182.5878 4035.9996 5612.9567 12.5086 -110138.7264 4672.2641 0.0000 0.0000 0.0000 -92622.4095 0.0000 -92622.4095 -92622.4095 0.0000 -4264.6358 -4242.2520 369451.9076 -4264.6358 -4242.2520 PRESSURE: 2061 -4394.21 -69.4448 -77.3702 -69.4448 -4488.03 27.9316 -77.3702 27.9316 -3916.89 GPRESSURE: 2061 -4364.59 -66.3134 -77.7415 -67.0685 -4458.56 28.1581 -76.9738 34.437 -3899.18 ENERGY: 2061 3184.9761 4038.9376 5612.7537 12.5073 -110145.1787 4672.3289 0.0000 0.0000 0.0000 -92623.6752 0.0000 -92623.6752 -92623.6752 0.0000 -4266.3791 -4240.7790 369451.9076 -4266.3791 -4240.7790 PRESSURE: 2062 -4406.73 -74.7135 -76.1318 -74.7135 -4496.77 27.0828 -76.1318 27.0828 -3923.16 GPRESSURE: 2062 -4362.45 -69.8652 -80.522 -70.7594 -4453.93 31.0415 -76.8512 38.9944 -3896.97 ENERGY: 2062 3194.6750 4046.3887 5612.4152 12.5476 -110158.0378 4672.9990 0.0000 0.0000 0.0000 -92619.0123 0.0000 -92619.0123 -92619.0123 0.0000 -4275.5541 -4237.7829 369451.9076 -4275.5541 -4237.7829 LINE MINIMIZER BRACKET: DX 0.000519155 0.00103831 DU -1.26565 4.66284 DUDX -4551.27 -71.4882 8952.23 PRESSURE: 2063 -4395.08 -69.9701 -77.2581 -69.9701 -4488.61 27.8249 -77.2581 27.8249 -3917.16 GPRESSURE: 2063 -4364.36 -66.6758 -78.0366 -67.4439 -4458.14 28.4258 -76.9759 34.8724 -3898.93 ENERGY: 2063 3185.6503 4039.5881 5612.7158 12.5087 -110146.4630 4672.3630 0.0000 0.0000 0.0000 -92623.6369 0.0000 -92623.6369 -92623.6369 0.0000 -4266.9511 -4240.4775 369451.9076 -4266.9511 -4240.4775 LINE MINIMIZER BRACKET: DX 0.000519155 0.000103831 DU -1.26565 0.0382403 DUDX -4551.27 -71.4882 826.633 PRESSURE: 2064 -4394.3 -69.4908 -77.3557 -69.4908 -4488.1 27.932 -77.3557 27.932 -3916.92 GPRESSURE: 2064 -4364.57 -66.3426 -77.7681 -67.0995 -4458.53 28.1962 -76.9701 34.4904 -3899.17 ENERGY: 2064 3185.0406 4039.0017 5612.7499 12.5074 -110145.3141 4672.3320 0.0000 0.0000 0.0000 -92623.6826 0.0000 -92623.6826 -92623.6826 0.0000 -4266.4401 -4240.7561 369451.9076 -4266.4401 -4240.7561 LINE MINIMIZER BRACKET: DX 1.03831e-05 9.34479e-05 DU -0.00747565 0.045716 DUDX -71.4882 18.2175 826.633 PRESSURE: 2065 -4394.29 -69.4839 -77.3555 -69.4839 -4488.09 27.9312 -77.3555 27.9312 -3916.92 GPRESSURE: 2065 -4364.57 -66.3374 -77.7636 -67.0944 -4458.53 28.1913 -76.9689 34.4844 -3899.17 ENERGY: 2065 3185.0341 4038.9953 5612.7503 12.5074 -110145.2990 4672.3316 0.0000 0.0000 0.0000 -92623.6804 0.0000 -92623.6804 -92623.6804 0.0000 -4266.4324 -4240.7568 369451.9076 -4266.4324 -4240.7568 LINE MINIMIZER BRACKET: DX 1.03831e-06 9.34479e-05 DU -0.00224703 0.045716 DUDX 9.25952 18.2175 826.633 PRESSURE: 2066 -4394.3 -69.4908 -77.3557 -69.4908 -4488.1 27.932 -77.3557 27.932 -3916.92 GPRESSURE: 2066 -4364.57 -66.3426 -77.7681 -67.0995 -4458.53 28.1962 -76.9701 34.4904 -3899.17 ENERGY: 2066 3185.0406 4039.0017 5612.7499 12.5074 -110145.3141 4672.3320 0.0000 0.0000 0.0000 -92623.6826 0.0000 -92623.6826 -92623.6826 0.0000 -4266.4401 -4240.7561 369451.9076 -4266.4401 -4240.7561 LINE MINIMIZER REDUCING GRADIENT FROM 8537.14 TO 8.53714 PRESSURE: 2067 -4379.39 -68.7373 -77.0363 -68.7373 -4475.55 26.377 -77.0363 26.377 -3904.94 GPRESSURE: 2067 -4363.68 -66.1201 -77.8095 -66.9444 -4458.59 26.5744 -76.8458 33.0684 -3896.91 ENERGY: 2067 3179.8736 4040.6863 5612.5336 12.5104 -110144.9255 4672.1458 0.0000 0.0000 0.0000 -92627.1758 0.0000 -92627.1758 -92627.1758 0.0000 -4253.2898 -4239.7255 369451.9076 -4253.2898 -4239.7255 PRESSURE: 2068 -4366.38 -67.9954 -76.7005 -67.9954 -4464.81 24.8691 -76.7005 24.8691 -3894.71 GPRESSURE: 2068 -4362.9 -65.9019 -77.7899 -66.7933 -4458.77 24.9833 -76.667 31.6693 -3894.78 ENERGY: 2068 3176.2090 4042.9170 5612.3468 12.5309 -110144.6292 4672.1160 0.0000 0.0000 0.0000 -92628.5096 0.0000 -92628.5096 -92628.5096 0.0000 -4241.9641 -4238.8188 369451.9076 -4241.9641 -4238.8188 PRESSURE: 2069 -4345.67 -66.5212 -76.3234 -66.5212 -4448.42 21.7124 -76.3234 21.7124 -3879.42 GPRESSURE: 2069 -4361.27 -65.4285 -77.9026 -66.4689 -4459.16 21.6041 -76.4881 28.6621 -3890.8 ENERGY: 2069 3173.3877 4049.0203 5612.0616 12.6246 -110144.0550 4672.5432 0.0000 0.0000 0.0000 -92624.4176 0.0000 -92624.4176 -92624.4176 0.0000 -4224.5039 -4237.0774 369451.9076 -4224.5039 -4237.0774 LINE MINIMIZER BRACKET: DX 0.000541501 0.001083 DU -1.33379 4.09201 DUDX -4466.14 -387.502 7808.29 PRESSURE: 2070 -4363.89 -67.847 -76.6838 -67.847 -4462.88 24.5442 -76.6838 24.5442 -3892.84 GPRESSURE: 2070 -4362.64 -65.8561 -77.8296 -66.7629 -4458.83 24.6393 -76.6758 31.3612 -3894.34 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2070 3175.6563 4043.4287 5612.3129 12.5371 -110144.5364 4672.1292 0.0000 0.0000 0.0000 -92628.4722 0.0000 -92628.4722 -92628.4722 0.0000 -4239.8710 -4238.6041 369451.9076 -4239.8710 -4238.6041 LINE MINIMIZER BRACKET: DX 0.000541501 0.0001083 DU -1.33379 0.0374723 DUDX -4466.14 -387.502 428.977 PRESSURE: 2071 -4365.7 -67.9651 -76.6984 -67.9651 -4464.3 24.7916 -76.6984 24.7916 -3894.21 GPRESSURE: 2071 -4362.82 -65.8981 -77.8023 -66.7934 -4458.8 24.9009 -76.6715 31.596 -3894.67 ENERGY: 2071 3176.0571 4043.0500 5612.3377 12.5325 -110144.6055 4672.1189 0.0000 0.0000 0.0000 -92628.5093 0.0000 -92628.5093 -92628.5093 0.0000 -4241.4053 -4238.7619 369451.9076 -4241.4053 -4238.7619 LINE MINIMIZER BRACKET: DX 0.000541501 2.86069e-05 DU -1.33379 0.000345736 DUDX -4466.14 -387.502 -171.973 PRESSURE: 2072 -4366.38 -67.9954 -76.7005 -67.9954 -4464.81 24.8691 -76.7005 24.8691 -3894.71 GPRESSURE: 2072 -4362.9 -65.9019 -77.7899 -66.7933 -4458.77 24.9833 -76.667 31.6693 -3894.78 ENERGY: 2072 3176.2090 4042.9170 5612.3468 12.5309 -110144.6293 4672.1160 0.0000 0.0000 0.0000 -92628.5096 0.0000 -92628.5096 -92628.5096 0.0000 -4241.9641 -4238.8188 369451.9076 -4241.9641 -4238.8188 LINE MINIMIZER REDUCING GRADIENT FROM 9034.33 TO 9.03433 PRESSURE: 2073 -4353.13 -66.0531 -80.3659 -66.0531 -4451.86 27.9446 -80.3659 27.9446 -3879.1 GPRESSURE: 2073 -4361.1 -62.9728 -80.2703 -65.3456 -4458.64 27.2455 -79.8577 33.5255 -3891.08 ENERGY: 2073 3171.4471 4044.7022 5612.1430 12.5504 -110144.9102 4672.1164 0.0000 0.0000 0.0000 -92631.9511 0.0000 -92631.9511 -92631.9511 0.0000 -4228.0331 -4236.9399 369451.9076 -4228.0331 -4236.9399 PRESSURE: 2074 -4341.85 -64.0509 -83.959 -64.0509 -4440.64 31.0404 -83.959 31.0404 -3865.43 GPRESSURE: 2074 -4359.45 -59.9712 -82.6557 -63.8139 -4458.51 29.5192 -82.9529 35.3998 -3887.7 ENERGY: 2074 3168.4700 4047.1084 5611.9655 12.5943 -110145.2866 4672.2760 0.0000 0.0000 0.0000 -92632.8723 0.0000 -92632.8723 -92632.8723 0.0000 -4215.9759 -4235.2201 369451.9076 -4215.9759 -4235.2201 PRESSURE: 2075 -4325.06 -60.102 -91.1038 -60.102 -4423.76 37.2982 -91.1038 37.2982 -3843.69 GPRESSURE: 2075 -4356.5 -54.0181 -87.3132 -60.7674 -4458.68 34.1049 -89.0532 39.1776 -3881.64 ENERGY: 2075 3167.8750 4053.7865 5611.6893 12.7543 -110146.3560 4673.0888 0.0000 0.0000 0.0000 -92627.1621 0.0000 -92627.1621 -92627.1621 0.0000 -4197.5023 -4232.2719 369451.9076 -4197.5023 -4232.2719 LINE MINIMIZER BRACKET: DX 0.000532788 0.00106558 DU -0.921223 5.7102 DUDX -4212.12 619.289 10323.2 PRESSURE: 2076 -4343.24 -64.3338 -83.4713 -64.3338 -4442.04 30.6331 -83.4713 30.6331 -3867.14 GPRESSURE: 2076 -4359.67 -60.3885 -82.3282 -64.0364 -4458.55 29.2223 -82.5322 35.1524 -3888.15 ENERGY: 2076 3168.7604 4046.7556 5611.9874 12.5871 -110145.2448 4672.2457 0.0000 0.0000 0.0000 -92632.9086 0.0000 -92632.9086 -92632.9086 0.0000 -4217.4726 -4235.4538 369451.9076 -4217.4726 -4235.4538 LINE MINIMIZER BRACKET: DX 0.000462536 7.02513e-05 DU -0.957455 0.0362322 DUDX -4212.12 -18.2021 619.289 PRESSURE: 2077 -4343.09 -64.3065 -83.5252 -64.3065 -4441.89 30.6795 -83.5252 30.6795 -3866.96 GPRESSURE: 2077 -4359.64 -60.3475 -82.3659 -64.0144 -4458.54 29.2569 -82.5797 35.1828 -3888.09 ENERGY: 2077 3168.7300 4046.7904 5611.9852 12.5878 -110145.2399 4672.2486 0.0000 0.0000 0.0000 -92632.8979 0.0000 -92632.8979 -92632.8979 0.0000 -4217.3120 -4235.4212 369451.9076 -4217.3120 -4235.4212 LINE MINIMIZER BRACKET: DX 0.000462536 7.02513e-06 DU -0.957455 0.0106611 DUDX -4212.12 -18.2021 45.4686 PRESSURE: 2078 -4343.22 -64.33 -83.4762 -64.33 -4442.02 30.6371 -83.4762 30.6371 -3867.13 GPRESSURE: 2078 -4359.67 -60.3835 -82.3316 -64.0329 -4458.55 29.2252 -82.5364 35.1547 -3888.14 ENERGY: 2078 3168.7574 4046.7590 5611.9872 12.5872 -110145.2448 4672.2460 0.0000 0.0000 0.0000 -92632.9081 0.0000 -92632.9081 -92632.9081 0.0000 -4217.4570 -4235.4510 369451.9076 -4217.4570 -4235.4510 LINE MINIMIZER BRACKET: DX 0.000462536 7.02513e-07 DU -0.957455 0.00051066 DUDX -4212.12 -18.2021 -11.831 PRESSURE: 2079 -4343.24 -64.3338 -83.4713 -64.3338 -4442.04 30.6331 -83.4713 30.6331 -3867.14 GPRESSURE: 2079 -4359.67 -60.3886 -82.3282 -64.0364 -4458.55 29.2223 -82.5322 35.1524 -3888.15 ENERGY: 2079 3168.7604 4046.7556 5611.9874 12.5871 -110145.2448 4672.2457 0.0000 0.0000 0.0000 -92632.9086 0.0000 -92632.9086 -92632.9086 0.0000 -4217.4726 -4235.4538 369451.9076 -4217.4726 -4235.4538 LINE MINIMIZER REDUCING GRADIENT FROM 9023.77 TO 9.02377 PRESSURE: 2080 -4351.07 -62.9121 -81.1285 -62.9121 -4442.59 30.9244 -81.1285 30.9244 -3876.21 GPRESSURE: 2080 -4362.37 -57.9796 -80.4701 -63.7466 -4460.67 27.7515 -81.3852 33.8865 -3895.03 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2080 3169.4769 4049.2633 5611.7677 12.6603 -110152.0295 4672.4380 0.0000 0.0000 0.0000 -92636.4232 0.0000 -92636.4232 -92636.4232 0.0000 -4223.2914 -4239.3548 369451.9076 -4223.2914 -4239.3548 PRESSURE: 2081 -4360.73 -61.5684 -78.8493 -61.5684 -4445.04 31.3008 -78.8493 31.3008 -3887.15 GPRESSURE: 2081 -4364.99 -55.6464 -78.6487 -63.5318 -4462.91 26.3784 -80.2641 32.7134 -3902.08 ENERGY: 2081 3171.8739 4052.3496 5611.5714 12.7550 -110158.8552 4672.7988 0.0000 0.0000 0.0000 -92637.5065 0.0000 -92637.5065 -92637.5065 0.0000 -4230.9705 -4243.3267 369451.9076 -4230.9705 -4243.3267 PRESSURE: 2082 -4386 -58.8001 -74.242 -58.8001 -4455.1 31.8638 -74.242 31.8638 -3914.46 GPRESSURE: 2082 -4370.49 -50.8965 -74.8517 -63.02 -4467.23 23.4529 -77.8889 30.1903 -3916.52 ENERGY: 2082 3181.7240 4060.2581 5611.2489 13.0084 -110172.5861 4674.0421 0.0000 0.0000 0.0000 -92632.3045 0.0000 -92632.3045 -92632.3045 0.0000 -4251.8532 -4251.4116 369451.9076 -4251.8532 -4251.4116 LINE MINIMIZER BRACKET: DX 0.000517856 0.00103571 DU -1.08333 5.20197 DUDX -4345.56 345.183 9780.77 PRESSURE: 2083 -4359.68 -61.6747 -79.0785 -61.6747 -4444.72 31.2758 -79.0785 31.2758 -3885.96 GPRESSURE: 2083 -4364.74 -55.8516 -78.8339 -63.5256 -4462.69 26.5263 -80.3811 32.8429 -3901.36 ENERGY: 2083 3171.5585 4052.0150 5611.5900 12.7446 -110158.1757 4672.7550 0.0000 0.0000 0.0000 -92637.5127 0.0000 -92637.5127 -92637.5127 0.0000 -4230.1240 -4242.9312 369451.9076 -4230.1240 -4242.9312 LINE MINIMIZER BRACKET: DX 0.000466071 5.17856e-05 DU -1.08952 0.0061866 DUDX -4345.56 -124.636 345.183 PRESSURE: 2084 -4359.96 -61.6428 -79.0227 -61.6428 -4444.81 31.2746 -79.0227 31.2746 -3886.27 GPRESSURE: 2084 -4364.81 -55.7947 -78.789 -63.5222 -4462.76 26.481 -80.3541 32.8026 -3901.55 ENERGY: 2084 3171.6374 4052.0998 5611.5852 12.7472 -110158.3579 4672.7660 0.0000 0.0000 0.0000 -92637.5222 0.0000 -92637.5222 -92637.5222 0.0000 -4230.3475 -4243.0415 369451.9076 -4230.3475 -4243.0415 LINE MINIMIZER BRACKET: DX 1.32206e-05 3.8565e-05 DU -0.00947483 0.0156614 DUDX -124.636 -4.64484 345.183 LINE MINIMIZER REDUCING GRADIENT FROM 7816.26 TO 7.81626 PRESSURE: 2085 -4373.03 -60.7126 -79.8875 -60.7126 -4453.1 30.2943 -79.8875 30.2943 -3896.84 GPRESSURE: 2085 -4368.26 -54.9208 -79.519 -63.8157 -4463.96 25.0816 -81.0166 32.0369 -3902.06 ENERGY: 2085 3174.7867 4052.4675 5611.3833 12.7618 -110165.4903 4673.1640 0.0000 0.0000 0.0000 -92640.9271 0.0000 -92640.9271 -92640.9271 0.0000 -4240.9898 -4244.7575 369451.9076 -4240.9898 -4244.7575 PRESSURE: 2086 -4387.81 -59.7791 -80.7472 -59.7791 -4462.99 29.2049 -80.7472 29.2049 -3908.93 GPRESSURE: 2086 -4371.77 -54.0301 -80.1825 -64.0832 -4465.22 23.596 -81.6196 31.1644 -3902.59 ENERGY: 2086 3179.2084 4053.2488 5611.1994 12.7824 -110172.6703 4673.7091 0.0000 0.0000 0.0000 -92642.5222 0.0000 -92642.5222 -92642.5222 0.0000 -4253.2429 -4246.5251 369451.9076 -4253.2429 -4246.5251 PRESSURE: 2087 -4422.13 -57.9373 -82.6348 -57.9373 -4487.59 27.1118 -82.6348 27.1118 -3937.99 GPRESSURE: 2087 -4378.65 -52.2362 -81.5096 -64.5769 -4467.89 20.7326 -82.8245 29.5164 -3904.03 ENERGY: 2087 3191.8852 4056.0473 5610.8857 12.8415 -110187.1723 4675.2547 0.0000 0.0000 0.0000 -92640.2579 0.0000 -92640.2579 -92640.2579 0.0000 -4282.5719 -4250.1906 369451.9076 -4282.5719 -4250.1906 LINE MINIMIZER BRACKET: DX 0.000551286 0.00110257 DU -1.59514 2.26428 DUDX -4522.34 -1218.81 5428.52 PRESSURE: 2088 -4393.69 -59.4424 -81.0871 -59.4424 -4467.06 28.8113 -81.0871 28.8113 -3913.86 GPRESSURE: 2088 -4373.03 -53.7047 -80.4336 -64.1872 -4465.68 23.055 -81.8517 30.8535 -3902.83 ENERGY: 2088 3181.1811 4053.6452 5611.1355 12.7916 -110175.3431 4673.9505 0.0000 0.0000 0.0000 -92642.6392 0.0000 -92642.6392 -92642.6392 0.0000 -4258.2036 -4247.1788 369451.9076 -4258.2036 -4247.1788 LINE MINIMIZER BRACKET: DX 0.000205325 0.000897248 DU -0.116937 2.38122 DUDX -1218.81 14.4071 5428.52 PRESSURE: 2089 -4393.06 -59.4714 -81.0706 -59.4714 -4466.64 28.8427 -81.0706 28.8427 -3913.34 GPRESSURE: 2089 -4372.88 -53.7327 -80.4266 -64.1717 -4465.63 23.1008 -81.8467 30.8775 -3902.78 ENERGY: 2089 3180.9759 4053.6030 5611.1418 12.7906 -110175.0600 4673.9254 0.0000 0.0000 0.0000 -92642.6233 0.0000 -92642.6233 -92642.6233 0.0000 -4257.6814 -4247.0966 369451.9076 -4257.6814 -4247.0966 LINE MINIMIZER BRACKET: DX 2.05325e-05 0.000897248 DU -0.0158374 2.38122 DUDX -109.091 14.4071 5428.52 PRESSURE: 2090 -4393.63 -59.4482 -81.0875 -59.4482 -4467.02 28.8126 -81.0875 28.8126 -3913.81 GPRESSURE: 2090 -4373.02 -53.7104 -80.4351 -64.1883 -4465.67 23.0575 -81.8531 30.8543 -3902.82 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2090 3181.1605 4053.6410 5611.1362 12.7915 -110175.3152 4673.9480 0.0000 0.0000 0.0000 -92642.6381 0.0000 -92642.6381 -92642.6381 0.0000 -4258.1518 -4247.1710 369451.9076 -4258.1518 -4247.1710 LINE MINIMIZER BRACKET: DX 2.05325e-06 0.000897248 DU -0.0010186 2.38122 DUDX 2.06258 14.4071 5428.52 PRESSURE: 2091 -4393.69 -59.4424 -81.0871 -59.4424 -4467.06 28.8113 -81.0871 28.8113 -3913.86 GPRESSURE: 2091 -4373.03 -53.7047 -80.4336 -64.1872 -4465.68 23.055 -81.8517 30.8535 -3902.83 ENERGY: 2091 3181.1811 4053.6452 5611.1355 12.7916 -110175.3431 4673.9505 0.0000 0.0000 0.0000 -92642.6391 0.0000 -92642.6391 -92642.6391 0.0000 -4258.2036 -4247.1788 369451.9076 -4258.2036 -4247.1788 LINE MINIMIZER REDUCING GRADIENT FROM 10464.9 TO 10.4649 PRESSURE: 2092 -4390.58 -58.8706 -82.9698 -58.8706 -4466.64 30.1619 -82.9698 30.1619 -3908.3 GPRESSURE: 2092 -4372.27 -53.3638 -80.0872 -63.7846 -4464.36 24.2239 -80.5884 31.6102 -3897.71 ENERGY: 2092 3179.8155 4051.1224 5610.9487 12.7299 -110175.6487 4674.5315 0.0000 0.0000 0.0000 -92646.5007 0.0000 -92646.5007 -92646.5007 0.0000 -4255.1730 -4244.7803 369451.9076 -4255.1730 -4244.7803 PRESSURE: 2093 -4389.63 -58.3428 -84.9564 -58.3428 -4468.16 31.6348 -84.9564 31.6348 -3904.79 GPRESSURE: 2093 -4371.5 -53.0347 -79.7775 -63.3886 -4462.96 25.5431 -79.3721 32.528 -3892.65 ENERGY: 2093 3179.9888 4049.1599 5610.7842 12.6856 -110175.9432 4675.3074 0.0000 0.0000 0.0000 -92648.0174 0.0000 -92648.0174 -92648.0174 0.0000 -4254.1941 -4242.3705 369451.9076 -4254.1941 -4242.3705 PRESSURE: 2094 -4394.05 -57.3557 -89.0816 -57.3557 -4477.58 34.1337 -89.0816 34.1337 -3904.24 GPRESSURE: 2094 -4369.77 -52.3772 -79.1477 -62.5582 -4460.48 27.838 -76.9524 34.0165 -3883.04 ENERGY: 2094 3184.9708 4046.9173 5610.5223 12.6493 -110176.7401 4677.4668 0.0000 0.0000 0.0000 -92644.2135 0.0000 -92644.2135 -92644.2135 0.0000 -4258.6256 -4237.7612 369451.9076 -4258.6256 -4237.7612 LINE MINIMIZER BRACKET: DX 0.0004716 0.0009432 DU -1.51666 3.80384 DUDX -5635.11 -786.127 8993.9 PRESSURE: 2095 -4389.68 -58.2271 -85.3508 -58.2271 -4468.76 31.8794 -85.3508 31.8794 -3904.34 GPRESSURE: 2095 -4371.32 -52.9573 -79.7052 -63.292 -4462.74 25.7592 -79.1208 32.6673 -3891.64 ENERGY: 2095 3180.2084 4048.8347 5610.7540 12.6788 -110176.0131 4675.4864 0.0000 0.0000 0.0000 -92648.0508 0.0000 -92648.0508 -92648.0508 0.0000 -4254.2569 -4241.8990 369451.9076 -4254.2569 -4241.8990 LINE MINIMIZER BRACKET: DX 9.432e-05 0.00084888 DU -0.0334447 3.83728 DUDX -786.127 186.215 8993.9 PRESSURE: 2096 -4389.69 -58.2463 -85.2906 -58.2463 -4468.64 31.8388 -85.2906 31.8388 -3904.42 GPRESSURE: 2096 -4371.37 -52.971 -79.7249 -63.3081 -4462.77 25.7236 -79.1722 32.6462 -3891.83 ENERGY: 2096 3180.1662 4048.8891 5610.7591 12.6799 -110176.0113 4675.4550 0.0000 0.0000 0.0000 -92648.0619 0.0000 -92648.0619 -92648.0619 0.0000 -4254.2508 -4241.9908 369451.9076 -4254.2508 -4241.9908 LINE MINIMIZER BRACKET: DX 7.80813e-05 1.62387e-05 DU -0.0445221 0.0110775 DUDX -786.127 18.7674 186.215 PRESSURE: 2097 -4389.68 -58.2503 -85.2459 -58.2503 -4468.61 31.8251 -85.2459 31.8251 -3904.47 GPRESSURE: 2097 -4371.39 -52.971 -79.7191 -63.3103 -4462.81 25.7127 -79.1803 32.6414 -3891.92 ENERGY: 2097 3180.1466 4048.9155 5610.7616 12.6804 -110176.0160 4675.4400 0.0000 0.0000 0.0000 -92648.0719 0.0000 -92648.0719 -92648.0719 0.0000 -4254.2547 -4242.0412 369451.9076 -4254.2547 -4242.0412 LINE MINIMIZER BRACKET: DX 7.02732e-05 7.80813e-06 DU -0.0545328 0.0100107 DUDX -786.127 -61.7718 18.7674 PRESSURE: 2098 -4389.68 -58.251 -85.2484 -58.251 -4468.61 31.8266 -85.2484 31.8266 -3904.47 GPRESSURE: 2098 -4371.39 -52.9724 -79.7178 -63.3111 -4462.8 25.7138 -79.1776 32.6422 -3891.92 ENERGY: 2098 3180.1485 4048.9128 5610.7614 12.6804 -110176.0159 4675.4415 0.0000 0.0000 0.0000 -92648.0713 0.0000 -92648.0713 -92648.0713 0.0000 -4254.2547 -4242.0365 369451.9076 -4254.2547 -4242.0365 LINE MINIMIZER BRACKET: DX 7.02732e-05 7.80813e-07 DU -0.0545328 0.000593112 DUDX -786.127 -61.7718 -53.7134 PRESSURE: 2099 -4389.68 -58.2503 -85.2459 -58.2503 -4468.61 31.8251 -85.2459 31.8251 -3904.47 GPRESSURE: 2099 -4371.39 -52.971 -79.7191 -63.3103 -4462.81 25.7127 -79.1803 32.6414 -3891.92 ENERGY: 2099 3180.1466 4048.9155 5610.7616 12.6804 -110176.0160 4675.4400 0.0000 0.0000 0.0000 -92648.0719 0.0000 -92648.0719 -92648.0719 0.0000 -4254.2547 -4242.0412 369451.9076 -4254.2547 -4242.0412 LINE MINIMIZER REDUCING GRADIENT FROM 9700.56 TO 9.70056 PRESSURE: 2100 -4378.35 -57.2411 -84.7785 -57.2411 -4462.24 33.8106 -84.7785 33.8106 -3900.85 GPRESSURE: 2100 -4370.87 -53.445 -79.1441 -62.0836 -4463.86 26.1184 -77.7711 32.5361 -3895.11 TIMING: 2100 CPU: 24.0539, 0.0110379/step Wall: 24.0539, 0.0110379/step, 0.00582554 hours remaining, 3762.484375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2100 3175.6568 4045.3596 5610.5990 12.6552 -110172.0889 4676.2795 0.0000 0.0000 0.0000 -92651.5389 0.0000 -92651.5389 -92651.5389 0.0000 -4247.1464 -4243.2776 369451.9076 -4247.1464 -4243.2776 PRESSURE: 2101 -4369.23 -56.1548 -84.4057 -56.1548 -4457.66 35.8745 -84.4057 35.8745 -3899.27 GPRESSURE: 2101 -4370.49 -53.8069 -78.6152 -60.751 -4464.78 26.6163 -76.4201 32.5122 -3898.51 ENERGY: 2101 3173.0196 4042.3611 5610.4576 12.6485 -110168.2173 4677.2976 0.0000 0.0000 0.0000 -92652.4328 0.0000 -92652.4328 -92652.4328 0.0000 -4242.0513 -4244.5919 369451.9076 -4242.0513 -4244.5919 PRESSURE: 2102 -4357.1 -54.2912 -83.5106 -54.2912 -4454.48 39.8217 -83.5106 39.8217 -3901.94 GPRESSURE: 2102 -4369.63 -54.7556 -77.2905 -58.292 -4466.91 27.47 -73.4734 32.32 -3905.66 ENERGY: 2102 3173.3159 4038.0360 5610.2387 12.6917 -110160.5941 4679.8905 0.0000 0.0000 0.0000 -92646.4213 0.0000 -92646.4213 -92646.4213 0.0000 -4237.8390 -4247.3995 369451.9076 -4237.8390 -4247.3995 LINE MINIMIZER BRACKET: DX 0.00049037 0.000980741 DU -0.893893 6.01145 DUDX -4444.61 826.23 11428 PRESSURE: 2103 -4370.52 -56.3176 -84.445 -56.3176 -4458.26 35.5329 -84.445 35.5329 -3899.41 GPRESSURE: 2103 -4370.55 -53.747 -78.6833 -60.9556 -4464.65 26.517 -76.6131 32.4973 -3898 ENERGY: 2103 3173.3089 4042.7921 5610.4782 12.6483 -110168.8312 4677.1268 0.0000 0.0000 0.0000 -92652.4768 0.0000 -92652.4768 -92652.4768 0.0000 -4242.7280 -4244.3967 369451.9076 -4242.7280 -4244.3967 LINE MINIMIZER BRACKET: DX 0.0004139 7.64703e-05 DU -0.937949 0.0440558 DUDX -4444.61 2.97126 826.23 LINE MINIMIZER REDUCING GRADIENT FROM 7853.74 TO 7.85374 PRESSURE: 2104 -4367.2 -55.1235 -84.2062 -55.1235 -4458.5 36.0575 -84.2062 36.0575 -3897.37 GPRESSURE: 2104 -4367.15 -52.7365 -80.9513 -58.5786 -4462.41 28.542 -78.1261 34.9352 -3895.39 ENERGY: 2104 3173.6220 4040.3172 5610.2940 12.6360 -110170.4425 4677.7699 0.0000 0.0000 0.0000 -92655.8034 0.0000 -92655.8034 -92655.8034 0.0000 -4241.0234 -4241.6483 369451.9076 -4241.0234 -4241.6483 PRESSURE: 2105 -4365.25 -53.9959 -83.9515 -53.9959 -4460.25 36.5684 -83.9515 36.5684 -3896.97 GPRESSURE: 2105 -4363.53 -51.7763 -83.1744 -56.2521 -4460.18 30.562 -79.591 37.3495 -3892.93 ENERGY: 2105 3175.2649 4038.2976 5610.1289 12.6338 -110171.9982 4678.5504 0.0000 0.0000 0.0000 -92657.1226 0.0000 -92657.1226 -92657.1226 0.0000 -4240.8233 -4238.8787 369451.9076 -4240.8233 -4238.8787 PRESSURE: 2106 -4366.15 -51.6695 -83.5405 -51.6695 -4468.52 37.4219 -83.5405 37.4219 -3900.74 GPRESSURE: 2106 -4356.26 -49.7059 -87.6149 -51.4565 -4455.98 34.4382 -82.5349 42.0088 -3888.12 ENERGY: 2106 3182.5423 4035.6233 5609.8564 12.6593 -110175.1467 4680.5400 0.0000 0.0000 0.0000 -92653.9256 0.0000 -92653.9256 -92653.9256 0.0000 -4245.1366 -4233.4544 369451.9076 -4245.1366 -4233.4544 LINE MINIMIZER BRACKET: DX 0.000537977 0.00107595 DU -1.31916 3.19699 DUDX -4303.87 -749.445 6389.19 PRESSURE: 2107 -4365 -53.7451 -83.9134 -53.7451 -4460.8 36.6829 -83.9134 36.6829 -3897.02 GPRESSURE: 2107 -4362.75 -51.5557 -83.633 -55.7586 -4459.74 30.9777 -79.8977 37.8503 -3892.39 ENERGY: 2107 3175.7567 4037.9458 5610.0980 12.6346 -110172.2823 4678.7246 0.0000 0.0000 0.0000 -92657.1226 0.0000 -92657.1226 -92657.1226 0.0000 -4240.9412 -4238.2937 369451.9076 -4240.9412 -4238.2937 LINE MINIMIZER BRACKET: DX 0.000108361 0.000967593 DU -3.57868e-05 3.19703 DUDX -749.445 -32.4437 6389.19 LINE MINIMIZER REDUCING GRADIENT FROM 9286.64 TO 9.28664 PRESSURE: 2108 -4371.87 -54.3284 -81.0754 -54.3284 -4470.42 33.137 -81.0754 33.137 -3902.77 GPRESSURE: 2108 -4360.47 -51.1876 -82.5221 -55.2697 -4457.79 30.4338 -77.6319 36.7798 -3891.14 ENERGY: 2108 3179.5851 4036.9853 5609.8968 12.6093 -110179.3372 4679.7390 0.0000 0.0000 0.0000 -92660.5217 0.0000 -92660.5217 -92660.5217 0.0000 -4248.3533 -4236.4663 369451.9076 -4248.3533 -4236.4663 PRESSURE: 2109 -4380.58 -54.8416 -78.3071 -54.8416 -4481.97 29.7032 -78.3071 29.7032 -3910.43 GPRESSURE: 2109 -4358.19 -50.6973 -81.4127 -54.6661 -4455.98 29.9975 -75.3772 35.8059 -3890.1 ENERGY: 2109 3185.0059 4036.5377 5609.7179 12.5922 -110186.4606 4680.9077 0.0000 0.0000 0.0000 -92661.6992 0.0000 -92661.6992 -92661.6992 0.0000 -4257.6590 -4234.7573 369451.9076 -4257.6590 -4234.7573 PRESSURE: 2110 -4403.93 -56.0499 -73.0131 -56.0499 -4510.68 22.7732 -73.0131 22.7732 -3931.38 GPRESSURE: 2110 -4354.01 -49.7416 -79.2553 -53.4883 -4452.62 29.0518 -70.931 33.7718 -3888.51 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2110 3200.6389 4037.1805 5609.4277 12.5823 -110200.9679 4683.7294 0.0000 0.0000 0.0000 -92657.4090 0.0000 -92657.4090 -92657.4090 0.0000 -4281.9935 -4231.7155 369451.9076 -4281.9935 -4231.7155 LINE MINIMIZER BRACKET: DX 0.000490661 0.000981321 DU -1.17749 4.29018 DUDX -4724.4 -147.418 9069.17 PRESSURE: 2111 -4382.56 -54.9479 -77.7888 -54.9479 -4484.5 29.0274 -77.7888 29.0274 -3912.2 GPRESSURE: 2111 -4357.75 -50.5976 -81.2181 -54.5439 -4455.63 29.9195 -74.9542 35.6229 -3889.93 ENERGY: 2111 3186.2814 4036.5097 5609.6848 12.5897 -110187.9003 4681.1604 0.0000 0.0000 0.0000 -92661.6742 0.0000 -92661.6742 -92661.6742 0.0000 -4259.7542 -4234.4350 369451.9076 -4259.7542 -4234.4350 LINE MINIMIZER BRACKET: DX 0.000490661 9.81321e-05 DU -1.17749 0.0249676 DUDX -4724.4 -147.418 770.061 PRESSURE: 2112 -4380.93 -54.8566 -78.2065 -54.8566 -4482.43 29.5854 -78.2065 29.5854 -3910.76 GPRESSURE: 2112 -4358.1 -50.6745 -81.3716 -54.6394 -4455.92 29.9886 -75.2946 35.7785 -3890.07 ENERGY: 2112 3185.2351 4036.5310 5609.7118 12.5917 -110186.7246 4680.9535 0.0000 0.0000 0.0000 -92661.7015 0.0000 -92661.7015 -92661.7015 0.0000 -4258.0378 -4234.6978 369451.9076 -4258.0378 -4234.6978 LINE MINIMIZER BRACKET: DX 1.79999e-05 8.01322e-05 DU -0.00230007 0.0272677 DUDX -147.418 20.8098 770.061 PRESSURE: 2113 -4380.89 -54.8536 -78.2182 -54.8536 -4482.38 29.5981 -78.2182 29.5981 -3910.72 GPRESSURE: 2113 -4358.11 -50.6751 -81.3778 -54.6405 -4455.93 29.9903 -75.3047 35.7817 -3890.07 ENERGY: 2113 3185.2121 4036.5317 5609.7124 12.5918 -110186.6986 4680.9489 0.0000 0.0000 0.0000 -92661.7018 0.0000 -92661.7018 -92661.7018 0.0000 -4258.0002 -4234.7038 369451.9076 -4258.0002 -4234.7038 LINE MINIMIZER BRACKET: DX 1.61999e-05 1.79999e-06 DU -0.00256311 0.000263041 DUDX -147.418 3.99149 20.8098 LINE MINIMIZER REDUCING GRADIENT FROM 9013.34 TO 9.01334 PRESSURE: 2114 -4380.29 -55.6323 -80.9648 -55.6323 -4485.32 29.0596 -80.9648 29.0596 -3916.08 GPRESSURE: 2114 -4356.63 -51.0908 -84.6672 -54.8547 -4456.54 29.2657 -78.2729 33.8295 -3894.51 ENERGY: 2114 3185.4604 4036.6867 5609.5667 12.6097 -110191.7908 4682.3108 0.0000 0.0000 0.0000 -92665.1564 0.0000 -92665.1564 -92665.1564 0.0000 -4260.5644 -4235.8950 369451.9076 -4260.5644 -4235.8950 PRESSURE: 2115 -4381.56 -56.4246 -83.801 -56.4246 -4490.1 28.5339 -83.801 28.5339 -3923.35 GPRESSURE: 2115 -4355.23 -51.4596 -88.004 -55.0236 -4457.26 28.5677 -81.2939 31.8887 -3899.18 ENERGY: 2115 3187.1288 4037.3377 5609.4443 12.6391 -110196.9909 4683.8226 0.0000 0.0000 0.0000 -92666.6184 0.0000 -92666.6184 -92666.6184 0.0000 -4265.0038 -4237.2199 369451.9076 -4265.0038 -4237.2199 PRESSURE: 2116 -4389.35 -58.2553 -89.6811 -58.2553 -4504.98 27.4278 -89.6811 27.4278 -3943.34 GPRESSURE: 2116 -4352.29 -52.263 -94.7172 -55.4382 -4458.76 27.1401 -87.4346 27.9548 -3908.87 ENERGY: 2116 3194.7396 4040.1262 5609.2692 12.7324 -110207.4632 4687.3178 0.0000 0.0000 0.0000 -92663.2779 0.0000 -92663.2779 -92663.2779 0.0000 -4279.2233 -4239.9748 369451.9076 -4279.2233 -4239.9748 LINE MINIMIZER BRACKET: DX 0.000494544 0.000989088 DU -1.462 3.34044 DUDX -4869.48 -712.336 7661.16 PRESSURE: 2117 -4382.03 -56.6017 -84.3758 -56.6017 -4491.19 28.4086 -84.3758 28.4086 -3925 GPRESSURE: 2117 -4354.95 -51.5466 -88.6699 -55.0702 -4457.33 28.4091 -81.9008 31.4824 -3900.1 ENERGY: 2117 3187.6331 4037.5273 5609.4226 12.6464 -110198.0048 4684.1434 0.0000 0.0000 0.0000 -92666.6319 0.0000 -92666.6319 -92666.6319 0.0000 -4266.0753 -4237.4576 369451.9076 -4266.0753 -4237.4576 LINE MINIMIZER BRACKET: DX 9.89088e-05 0.000890179 DU -0.0135148 3.35395 DUDX -712.336 121.281 7661.16 PRESSURE: 2118 -4381.9 -56.551 -84.2316 -56.551 -4490.93 28.4233 -84.2316 28.4233 -3924.61 GPRESSURE: 2118 -4355 -51.5182 -88.5048 -55.0502 -4457.31 28.4322 -81.7493 31.5634 -3899.88 ENERGY: 2118 3187.5095 4037.4810 5609.4276 12.6446 -110197.7625 4684.0674 0.0000 0.0000 0.0000 -92666.6323 0.0000 -92666.6323 -92666.6323 0.0000 -4265.8129 -4237.3979 369451.9076 -4265.8129 -4237.3979 LINE MINIMIZER BRACKET: DX 7.56539e-05 2.32549e-05 DU -0.01397 0.000455231 DUDX -712.336 -74.8414 121.281 PRESSURE: 2119 -4381.95 -56.5752 -84.2791 -56.5752 -4491.02 28.4175 -84.2791 28.4175 -3924.77 GPRESSURE: 2119 -4354.97 -51.5337 -88.56 -55.0619 -4457.3 28.4229 -81.8002 31.531 -3899.97 ENERGY: 2119 3187.5581 4037.4992 5609.4256 12.6453 -110197.8537 4684.0975 0.0000 0.0000 0.0000 -92666.6279 0.0000 -92666.6279 -92666.6279 0.0000 -4265.9114 -4237.4165 369451.9076 -4265.9114 -4237.4165 LINE MINIMIZER BRACKET: DX 7.56539e-05 9.21669e-06 DU -0.01397 0.00445163 DUDX -712.336 -74.8414 2.96151 LINE MINIMIZER REDUCING GRADIENT FROM 9280.11 TO 9.28011 PRESSURE: 2120 -4367.34 -56.3454 -82.3548 -56.3454 -4479.22 28.0565 -82.3548 28.0565 -3908.18 GPRESSURE: 2120 -4352.64 -51.6374 -88.6497 -54.6173 -4456.74 27.322 -82.096 29.6858 -3894.51 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2120 3182.8459 4038.0396 5609.3098 12.6501 -110197.8306 4684.9856 0.0000 0.0000 0.0000 -92669.9997 0.0000 -92669.9997 -92669.9997 0.0000 -4251.5792 -4234.6296 369451.9076 -4251.5792 -4234.6296 PRESSURE: 2121 -4354.64 -56.2286 -80.4306 -56.2286 -4469.54 27.7602 -80.4306 27.7602 -3893.64 GPRESSURE: 2121 -4350.39 -51.8071 -88.6776 -54.2338 -4456.52 26.2804 -82.3433 27.8932 -3889.34 ENERGY: 2121 3179.6472 4039.0907 5609.2132 12.6681 -110198.0142 4686.0384 0.0000 0.0000 0.0000 -92671.3566 0.0000 -92671.3566 -92671.3566 0.0000 -4239.2736 -4232.0819 369451.9076 -4239.2736 -4232.0819 PRESSURE: 2122 -4334.63 -55.8587 -76.6479 -55.8587 -4455.28 26.9461 -76.6479 26.9461 -3869.9 GPRESSURE: 2122 -4345.86 -51.8578 -88.6302 -53.1839 -4455.77 23.9946 -82.7795 24.0513 -3879.1 ENERGY: 2122 3177.7905 4042.7272 5609.0782 12.7440 -110198.2504 4688.6623 0.0000 0.0000 0.0000 -92667.2481 0.0000 -92667.2481 -92667.2481 0.0000 -4219.9365 -4226.9108 369451.9076 -4219.9365 -4226.9108 LINE MINIMIZER BRACKET: DX 0.000483823 0.000967646 DU -1.35689 4.10847 DUDX -4800.62 -311.034 8715.79 PRESSURE: 2123 -4352.32 -56.1928 -80.0716 -56.1928 -4467.79 27.6945 -80.0716 27.6945 -3890.92 GPRESSURE: 2123 -4349.94 -51.8211 -88.7032 -54.142 -4456.44 26.0678 -82.4151 27.5265 -3888.29 ENERGY: 2123 3179.1890 4039.3623 5609.1963 12.6732 -110198.0330 4686.2693 0.0000 0.0000 0.0000 -92671.3430 0.0000 -92671.3430 -92671.3430 0.0000 -4237.0107 -4231.5573 369451.9076 -4237.0107 -4231.5573 LINE MINIMIZER BRACKET: DX 0.000483823 9.67646e-05 DU -1.35689 0.0135692 DUDX -4800.62 -311.034 588.403 PRESSURE: 2124 -4353.84 -56.2155 -80.3177 -56.2155 -4468.95 27.72 -80.3177 27.72 -3892.73 GPRESSURE: 2124 -4350.25 -51.8107 -88.6982 -54.202 -4456.51 26.1895 -82.3789 27.7491 -3889.01 ENERGY: 2124 3179.4825 4039.1820 5609.2073 12.6698 -110198.0410 4686.1172 0.0000 0.0000 0.0000 -92671.3823 0.0000 -92671.3823 -92671.3823 0.0000 -4238.5068 -4231.9226 369451.9076 -4238.5068 -4231.9226 LINE MINIMIZER BRACKET: DX 3.33476e-05 6.3417e-05 DU -0.02569 0.0392592 DUDX -311.034 -1.04164 588.403 LINE MINIMIZER REDUCING GRADIENT FROM 8408.31 TO 8.40831 PRESSURE: 2125 -4343.29 -58.9187 -76.5418 -58.9187 -4456.97 26.5109 -76.5418 26.5109 -3884.82 GPRESSURE: 2125 -4350.22 -55.6432 -86.5994 -57.7863 -4455.82 25.9248 -79.9042 26.5806 -3889.52 ENERGY: 2125 3176.2851 4040.6569 5609.0636 12.6477 -110200.3059 4687.1063 0.0000 0.0000 0.0000 -92674.5463 0.0000 -92674.5463 -92674.5463 0.0000 -4228.3583 -4231.8542 369451.9076 -4228.3583 -4231.8542 PRESSURE: 2126 -4334.32 -61.5211 -72.7383 -61.5211 -4446.73 25.2066 -72.7383 25.2066 -3878.74 GPRESSURE: 2126 -4350.15 -59.3581 -84.3901 -61.231 -4455.25 25.569 -77.3507 25.311 -3890.24 ENERGY: 2126 3174.5653 4042.6021 5608.9396 12.6367 -110202.6380 4688.2518 0.0000 0.0000 0.0000 -92675.6425 0.0000 -92675.6425 -92675.6425 0.0000 -4219.9311 -4231.8795 369451.9076 -4219.9311 -4231.8795 PRESSURE: 2127 -4321.5 -67.0215 -65.5292 -67.0215 -4431.29 22.7216 -65.5292 22.7216 -3871.78 GPRESSURE: 2127 -4350.22 -66.9878 -80.166 -68.3167 -4454.27 24.9795 -72.438 22.8716 -3891.98 ENERGY: 2127 3175.5604 4047.9049 5608.7506 12.6480 -110207.4731 4691.0333 0.0000 0.0000 0.0000 -92671.5760 0.0000 -92671.5760 -92671.5760 0.0000 -4208.1905 -4232.1565 369451.9076 -4208.1905 -4232.1565 LINE MINIMIZER BRACKET: DX 0.000504731 0.00100946 DU -1.09623 4.06653 DUDX -4274.86 -132.553 8195.18 PRESSURE: 2128 -4332.75 -62.0742 -72.0004 -62.0742 -4444.89 24.9364 -72.0004 24.9364 -3877.74 GPRESSURE: 2128 -4350.16 -60.1279 -83.963 -61.9496 -4455.14 25.4864 -76.8514 25.0465 -3890.4 ENERGY: 2128 3174.3987 4043.0476 5608.9172 12.6358 -110203.1177 4688.5001 0.0000 0.0000 0.0000 -92675.6183 0.0000 -92675.6183 -92675.6183 0.0000 -4218.4573 -4231.8999 369451.9076 -4218.4573 -4231.8999 LINE MINIMIZER BRACKET: DX 0.000504731 0.000100946 DU -1.09623 0.0241645 DUDX -4274.86 -132.553 696.964 PRESSURE: 2129 -4334.03 -61.6196 -72.6055 -61.6196 -4446.39 25.1623 -72.6055 25.1623 -3878.55 GPRESSURE: 2129 -4350.15 -59.4955 -84.3138 -61.3592 -4455.22 25.5592 -77.2598 25.2677 -3890.26 ENERGY: 2129 3174.5313 4042.6801 5608.9356 12.6365 -110202.7183 4688.2955 0.0000 0.0000 0.0000 -92675.6393 0.0000 -92675.6393 -92675.6393 0.0000 -4219.6582 -4231.8782 369451.9076 -4219.6582 -4231.8782 LINE MINIMIZER BRACKET: DX 0.000504731 1.7988e-05 DU -1.09623 0.00321922 DUDX -4274.86 -132.553 15.2857 PRESSURE: 2130 -4334.26 -61.5428 -72.7087 -61.5428 -4446.66 25.204 -72.7087 25.204 -3878.7 GPRESSURE: 2130 -4350.15 -59.3882 -84.3727 -61.2589 -4455.24 25.574 -77.3298 25.3084 -3890.24 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2130 3174.5579 4042.6187 5608.9387 12.6366 -110202.6545 4688.2611 0.0000 0.0000 0.0000 -92675.6415 0.0000 -92675.6415 -92675.6415 0.0000 -4219.8723 -4231.8787 369451.9076 -4219.8723 -4231.8787 LINE MINIMIZER BRACKET: DX 0.000504731 3.82703e-06 DU -1.09623 0.00103214 DUDX -4274.86 -132.553 -101.114 PRESSURE: 2131 -4334.32 -61.5211 -72.7383 -61.5211 -4446.73 25.2066 -72.7383 25.2066 -3878.74 GPRESSURE: 2131 -4350.15 -59.358 -84.3901 -61.231 -4455.25 25.569 -77.3507 25.311 -3890.24 ENERGY: 2131 3174.5653 4042.6021 5608.9396 12.6367 -110202.6380 4688.2518 0.0000 0.0000 0.0000 -92675.6425 0.0000 -92675.6425 -92675.6425 0.0000 -4219.9311 -4231.8795 369451.9076 -4219.9311 -4231.8795 LINE MINIMIZER REDUCING GRADIENT FROM 8731.41 TO 8.73141 PRESSURE: 2132 -4335.64 -61.9384 -78.6673 -61.9384 -4448.33 26.4035 -78.6673 26.4035 -3889.46 GPRESSURE: 2132 -4347.45 -59.7837 -87.6743 -61.3526 -4455.58 27.7721 -80.2006 26.909 -3896.74 ENERGY: 2132 3175.5086 4045.2694 5608.7298 12.6373 -110210.9162 4689.6610 0.0000 0.0000 0.0000 -92679.1100 0.0000 -92679.1100 -92679.1100 0.0000 -4224.4809 -4233.2560 369451.9076 -4224.4809 -4233.2560 PRESSURE: 2133 -4338.57 -62.386 -84.5191 -62.386 -4451.52 27.5439 -84.5191 27.5439 -3901.82 GPRESSURE: 2133 -4344.68 -60.2086 -90.8456 -61.4633 -4455.82 29.9329 -82.9417 28.4376 -3903.25 ENERGY: 2133 3177.7112 4048.3397 5608.5351 12.6453 -110219.1681 4691.2326 0.0000 0.0000 0.0000 -92680.7041 0.0000 -92680.7041 -92680.7041 0.0000 -4230.6339 -4234.5834 369451.9076 -4230.6339 -4234.5834 PRESSURE: 2134 -4349.58 -63.5591 -96.2287 -63.5591 -4462.99 29.8623 -96.2287 29.8623 -3931.52 GPRESSURE: 2134 -4339.3 -61.2163 -97.0624 -61.8176 -4456.43 34.2964 -88.3246 31.5157 -3916.42 ENERGY: 2134 3185.9098 4055.6872 5608.1908 12.6835 -110235.8807 4694.8850 0.0000 0.0000 0.0000 -92678.5245 0.0000 -92678.5245 -92678.5245 0.0000 -4248.0327 -4237.3838 369451.9076 -4248.0327 -4237.3838 LINE MINIMIZER BRACKET: DX 0.000494685 0.00098937 DU -1.59409 2.17963 DUDX -5109.08 -1471.74 5862.55 PRESSURE: 2135 -4340.21 -62.5719 -86.8987 -62.5719 -4453.25 28.0304 -86.8987 28.0304 -3907.25 GPRESSURE: 2135 -4343.57 -60.3724 -92.1354 -61.4982 -4455.91 30.8266 -84.0666 29.0807 -3905.9 ENERGY: 2135 3178.9473 4049.6822 5608.4613 12.6506 -110222.4891 4691.9087 0.0000 0.0000 0.0000 -92680.8389 0.0000 -92680.8389 -92680.8389 0.0000 -4233.5715 -4235.1259 369451.9076 -4233.5715 -4235.1259 LINE MINIMIZER BRACKET: DX 0.00019812 0.00079125 DU -0.134784 2.31441 DUDX -1471.74 -10.6809 5862.55 PRESSURE: 2136 -4340.99 -62.6719 -87.8405 -62.6719 -4454.01 28.2227 -87.8405 28.2227 -3909.52 GPRESSURE: 2136 -4343.18 -60.4611 -92.6396 -61.5389 -4455.94 31.1813 -84.5063 29.3349 -3906.97 ENERGY: 2136 3179.4976 4050.2364 5608.4325 12.6531 -110223.8361 4692.1863 0.0000 0.0000 0.0000 -92680.8301 0.0000 -92680.8301 -92680.8301 0.0000 -4234.8391 -4235.3623 369451.9076 -4234.8391 -4235.3623 LINE MINIMIZER BRACKET: DX 0.00019812 7.9125e-05 DU -0.134784 0.00880576 DUDX -1471.74 -10.6809 574.007 PRESSURE: 2137 -4340.28 -62.5797 -86.9999 -62.5797 -4453.33 28.0461 -86.9999 28.0461 -3907.48 GPRESSURE: 2137 -4343.53 -60.3797 -92.1922 -61.5 -4455.92 30.8582 -84.1176 29.1031 -3906.01 ENERGY: 2137 3179.0008 4049.7372 5608.4584 12.6509 -110222.6240 4691.9363 0.0000 0.0000 0.0000 -92680.8404 0.0000 -92680.8404 -92680.8404 0.0000 -4233.6966 -4235.1503 369451.9076 -4233.6966 -4235.1503 LINE MINIMIZER BRACKET: DX 7.9125e-06 7.12125e-05 DU -0.00151171 0.0103175 DUDX -10.6809 47.7224 574.007 PRESSURE: 2138 -4340.28 -62.5793 -86.9886 -62.5793 -4453.32 28.044 -86.9886 28.044 -3907.46 GPRESSURE: 2138 -4343.54 -60.3792 -92.1853 -61.5002 -4455.92 30.8545 -84.1113 29.1004 -3906 ENERGY: 2138 3178.9955 4049.7317 5608.4587 12.6508 -110222.6125 4691.9335 0.0000 0.0000 0.0000 -92680.8423 0.0000 -92680.8423 -92680.8423 0.0000 -4233.6862 -4235.1499 369451.9076 -4233.6862 -4235.1499 LINE MINIMIZER BRACKET: DX 7.12125e-06 7.9125e-07 DU -0.00341235 0.00190064 DUDX -10.6809 41.875 47.7224 PRESSURE: 2139 -4340.27 -62.5795 -86.9823 -62.5795 -4453.31 28.0411 -86.9823 28.0411 -3907.44 GPRESSURE: 2139 -4343.54 -60.3796 -92.1829 -61.5009 -4455.92 30.8501 -84.1096 29.0969 -3905.99 ENERGY: 2139 3178.9906 4049.7267 5608.4590 12.6508 -110222.6011 4691.9310 0.0000 0.0000 0.0000 -92680.8429 0.0000 -92680.8429 -92680.8429 0.0000 -4233.6757 -4235.1486 369451.9076 -4233.6757 -4235.1486 LINE MINIMIZER BRACKET: DX 6.40913e-06 7.12125e-07 DU -0.00403003 0.000617684 DUDX -10.6809 36.6177 41.875 PRESSURE: 2140 -4340.27 -62.5798 -86.9734 -62.5798 -4453.31 28.0425 -86.9734 28.0425 -3907.42 GPRESSURE: 2140 -4343.54 -60.3799 -92.1776 -61.5014 -4455.92 30.8505 -84.1049 29.0975 -3905.98 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2140 3178.9863 4049.7223 5608.4592 12.6508 -110222.5894 4691.9288 0.0000 0.0000 0.0000 -92680.8420 0.0000 -92680.8420 -92680.8420 0.0000 -4233.6647 -4235.1457 369451.9076 -4233.6647 -4235.1457 LINE MINIMIZER BRACKET: DX 6.40913e-07 7.12125e-07 DU -0.000945054 0.000617684 DUDX 31.9007 36.6177 41.875 PRESSURE: 2141 -4340.27 -62.5795 -86.9823 -62.5795 -4453.31 28.0411 -86.9823 28.0411 -3907.44 GPRESSURE: 2141 -4343.54 -60.3796 -92.1829 -61.5009 -4455.92 30.8501 -84.1096 29.0969 -3905.99 ENERGY: 2141 3178.9906 4049.7267 5608.4590 12.6508 -110222.6011 4691.9310 0.0000 0.0000 0.0000 -92680.8429 0.0000 -92680.8429 -92680.8429 0.0000 -4233.6757 -4235.1486 369451.9076 -4233.6757 -4235.1486 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 10467.4 TO 10.4674 PRESSURE: 2142 -4392.67 -32.7846 -29.3071 -32.7846 -4469.09 16.1153 -29.3071 16.1153 -3780.22 GPRESSURE: 2142 -4399.83 -32.2718 -35.83 -31.4803 -4466.09 1.32066 -35.2586 7.30871 -3796.47 ENERGY: 2142 3246.0117 4055.4985 5608.3780 12.7662 -110208.7835 4688.1818 0.0000 0.0000 0.0000 -92597.9473 0.0000 -92597.9473 -92597.9473 0.0000 -4213.9919 -4220.7948 369451.9076 -4213.9919 -4220.7948 LINE MINIMIZER BRACKET: DX 0 0.004096 DU 0 82.8956 DUDX -10467.4 -10467.4 50956.2 PRESSURE: 2143 -4347.19 -57.585 -77.0587 -57.585 -4453.79 26.0154 -77.0587 26.0154 -3882.43 GPRESSURE: 2143 -4352.11 -55.5656 -82.6825 -56.337 -4456.54 25.9477 -75.9089 25.5031 -3885.26 ENERGY: 2143 3176.1597 4047.4995 5608.3727 12.6241 -110220.2673 4691.1099 0.0000 0.0000 0.0000 -92684.5014 0.0000 -92684.5014 -92684.5014 0.0000 -4227.8063 -4231.3072 369451.9076 -4227.8063 -4231.3072 LINE MINIMIZER BRACKET: DX 0.000698156 0.00339784 DU -3.65851 86.5541 DUDX -10467.4 -1.92895 50956.2 LINE MINIMIZER REDUCING GRADIENT FROM 7617.81 TO 7.61781 PRESSURE: 2144 -4343.93 -57.5234 -82.161 -57.5234 -4451.85 29.6813 -82.161 29.6813 -3885.55 GPRESSURE: 2144 -4350.1 -56.05 -88.174 -56.2498 -4453.99 28.483 -82.3396 28.312 -3887.51 ENERGY: 2144 3175.2818 4045.5356 5608.2877 12.6495 -110220.5027 4690.8220 0.0000 0.0000 0.0000 -92687.9261 0.0000 -92687.9261 -92687.9261 0.0000 -4227.1108 -4230.5316 369451.9076 -4227.1108 -4230.5316 PRESSURE: 2145 -4340.94 -57.4632 -87.2724 -57.4632 -4450.28 33.3061 -87.2724 33.3061 -3889.1 GPRESSURE: 2145 -4348.1 -56.5391 -93.644 -56.1688 -4451.52 30.9609 -88.7469 31.0596 -3889.9 ENERGY: 2145 3175.6632 4044.1315 5608.2203 12.6927 -110220.7106 4690.5859 0.0000 0.0000 0.0000 -92689.4171 0.0000 -92689.4171 -92689.4171 0.0000 -4226.7721 -4229.8380 369451.9076 -4226.7721 -4229.8380 PRESSURE: 2146 -4336.1 -57.3644 -97.5737 -57.3644 -4448.31 40.5825 -97.5737 40.5825 -3897.49 GPRESSURE: 2146 -4344.48 -57.5445 -104.566 -56.0539 -4446.89 35.9059 -101.535 36.5204 -3895.12 ENERGY: 2146 3180.2074 4043.0009 5608.1379 12.8322 -110221.1710 4690.2682 0.0000 0.0000 0.0000 -92686.7244 0.0000 -92686.7244 -92686.7244 0.0000 -4227.2989 -4228.8314 369451.9076 -4227.2989 -4228.8314 LINE MINIMIZER BRACKET: DX 0.000573946 0.00114789 DU -1.49099 2.69265 DUDX -4294.28 -970.513 5678.06 PRESSURE: 2147 -4340.15 -57.4529 -88.7767 -57.4529 -4449.87 34.3566 -88.7767 34.3566 -3890.22 GPRESSURE: 2147 -4347.55 -56.6898 -95.2483 -56.1535 -4450.8 31.6739 -90.6259 31.8486 -3890.63 ENERGY: 2147 3176.0132 4043.8264 5608.2039 12.7087 -110220.7743 4690.5265 0.0000 0.0000 0.0000 -92689.4957 0.0000 -92689.4957 -92689.4957 0.0000 -4226.7489 -4229.6591 369451.9076 -4226.7489 -4229.6591 LINE MINIMIZER BRACKET: DX 0.000167968 0.000979925 DU -0.078633 2.77128 DUDX -970.513 2.25775 5678.06 LINE MINIMIZER REDUCING GRADIENT FROM 10485.9 TO 10.4859 PRESSURE: 2148 -4343.38 -57.4611 -87.6169 -57.4611 -4452.69 32.3144 -87.6169 32.3144 -3894.19 GPRESSURE: 2148 -4348.72 -56.6758 -93.1407 -56.4648 -4451.65 30.4626 -88.7696 30.9244 -3893.44 ENERGY: 2148 3176.9343 4042.6825 5608.1371 12.7167 -110223.7139 4690.1161 0.0000 0.0000 0.0000 -92693.1272 0.0000 -92693.1272 -92693.1272 0.0000 -4230.0881 -4231.2698 369451.9076 -4230.0881 -4231.2698 PRESSURE: 2149 -4347.04 -57.4611 -86.4554 -57.4611 -4455.87 30.269 -86.4554 30.269 -3898.54 GPRESSURE: 2149 -4349.97 -56.6334 -91.0096 -56.7512 -4452.53 29.2406 -86.8861 29.9907 -3896.29 ENERGY: 2149 3178.7551 4041.9162 5608.0825 12.7329 -110226.6756 4689.7840 0.0000 0.0000 0.0000 -92695.4048 0.0000 -92695.4048 -92695.4048 0.0000 -4233.8185 -4232.9295 369451.9076 -4233.8185 -4232.9295 PRESSURE: 2150 -4355.18 -57.5375 -84.2055 -57.5375 -4463.37 26.1051 -84.2055 26.1051 -3908.49 GPRESSURE: 2150 -4352.29 -56.5602 -86.7451 -57.343 -4454.41 26.7199 -83.1205 28.042 -3902.16 TIMING: 2150 CPU: 24.6035, 0.0109925/step Wall: 24.6035, 0.0109925/step, 0.00564893 hours remaining, 3762.484375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2150 3185.0959 4041.5166 5608.0095 12.7903 -110232.5614 4689.3540 0.0000 0.0000 0.0000 -92695.7951 0.0000 -92695.7951 -92695.7951 0.0000 -4242.3455 -4236.2876 369451.9076 -4242.3455 -4236.2876 PRESSURE: 2151 -4375.76 -57.9126 -79.8821 -57.9126 -4482.76 17.6328 -79.8821 17.6328 -3932.84 GPRESSURE: 2151 -4357.13 -56.3939 -78.089 -58.5301 -4458.54 21.4971 -75.4532 23.9463 -3914.18 ENERGY: 2151 3208.5766 4045.2496 5608.0086 13.0052 -110244.2952 4689.4258 0.0000 0.0000 0.0000 -92680.0296 0.0000 -92680.0296 -92680.0296 0.0000 -4263.7847 -4243.2832 369451.9076 -4263.7847 -4243.2832 LINE MINIMIZER BRACKET: DX 0.000826962 0.00165392 DU -0.390301 15.7655 DUDX -3811.77 2861.39 16209 PRESSURE: 2152 -4351.52 -57.4943 -85.1758 -57.4943 -4460 27.8935 -85.1758 27.8935 -3904.05 GPRESSURE: 2152 -4351.3 -56.5912 -88.5901 -57.0881 -4453.62 27.8016 -84.7522 28.8798 -3899.64 ENERGY: 2152 3181.9336 4041.5031 5608.0349 12.7616 -110230.0545 4689.5004 0.0000 0.0000 0.0000 -92696.3209 0.0000 -92696.3209 -92696.3209 0.0000 -4238.5253 -4234.8539 369451.9076 -4238.5253 -4234.8539 LINE MINIMIZER BRACKET: DX 0.000472026 0.000354936 DU -0.916142 0.525841 DUDX -3811.77 -2.69897 2861.39 LINE MINIMIZER REDUCING GRADIENT FROM 12654.7 TO 12.6547 PRESSURE: 2153 -4361.75 -57.8345 -90.6745 -57.8345 -4460.89 32.6857 -90.6745 32.6857 -3900.13 GPRESSURE: 2153 -4353.09 -56.8989 -89.7953 -58.6631 -4450.54 31.2404 -88.0133 34.1688 -3892.27 ENERGY: 2153 3184.0602 4040.6953 5608.0212 12.7572 -110237.5107 4689.2810 0.0000 0.0000 0.0000 -92702.6958 0.0000 -92702.6958 -92702.6958 0.0000 -4240.9243 -4231.9702 369451.9076 -4240.9243 -4231.9702 PRESSURE: 2154 -4373.79 -58.1 -96.254 -58.1 -4463.42 37.3995 -96.254 37.3995 -3898.17 GPRESSURE: 2154 -4354.84 -57.1116 -91.0022 -60.1389 -4447.28 34.6013 -91.2725 39.3807 -3885.05 ENERGY: 2154 3190.4384 4041.3727 5608.0498 12.7657 -110244.8939 4689.4892 0.0000 0.0000 0.0000 -92702.7780 0.0000 -92702.7780 -92702.7780 0.0000 -4245.1259 -4229.0573 369451.9076 -4245.1259 -4229.0573 PRESSURE: 2155 -4403.23 -58.6563 -107.458 -58.6563 -4473.87 46.4983 -107.458 46.4983 -3900.5 GPRESSURE: 2155 -4358.06 -57.4897 -93.2334 -63.035 -4440.7 41.0245 -97.5993 49.4936 -3871.5 ENERGY: 2155 3215.9639 4047.1755 5608.2327 12.8207 -110259.6851 4691.1795 0.0000 0.0000 0.0000 -92684.3127 0.0000 -92684.3127 -92684.3127 0.0000 -4259.1988 -4223.4182 369451.9076 -4259.1988 -4223.4182 LINE MINIMIZER BRACKET: DX 0.000748386 0.00149677 DU -0.0822323 18.4653 DUDX -4327.27 3997.76 20648.5 PRESSURE: 2156 -4367.69 -57.9752 -93.5563 -57.9752 -4461.97 35.0961 -93.5563 35.0961 -3898.89 GPRESSURE: 2156 -4353.98 -57.014 -90.4407 -59.4308 -4448.88 32.9563 -89.7127 36.8334 -3888.55 ENERGY: 2156 3186.8034 4040.8577 5608.0306 12.7600 -110241.3044 4689.3347 0.0000 0.0000 0.0000 -92703.5181 0.0000 -92703.5181 -92703.5181 0.0000 -4242.8500 -4230.4717 369451.9076 -4242.8500 -4230.4717 LINE MINIMIZER BRACKET: DX 0.000384203 0.000364184 DU -0.822319 0.740087 DUDX -4327.27 -53.3561 3997.76 PRESSURE: 2157 -4368.29 -57.9942 -93.8196 -57.9942 -4462.11 35.3331 -93.8196 35.3331 -3898.8 GPRESSURE: 2157 -4354.07 -57.0307 -90.4908 -59.5087 -4448.74 33.1265 -89.8629 37.0951 -3888.21 ENERGY: 2157 3187.1216 4040.8934 5608.0320 12.7604 -110241.6715 4689.3456 0.0000 0.0000 0.0000 -92703.5186 0.0000 -92703.5186 -92703.5186 0.0000 -4243.0661 -4230.3383 369451.9076 -4243.0661 -4230.3383 LINE MINIMIZER BRACKET: DX 3.64184e-05 0.000327765 DU -0.000463789 0.74055 DUDX -53.3561 351.714 3997.76 PRESSURE: 2158 -4367.99 -57.9873 -93.6968 -57.9873 -4462.04 35.2182 -93.6968 35.2182 -3898.84 GPRESSURE: 2158 -4354.02 -57.0247 -90.4702 -59.4732 -4448.8 33.0441 -89.7943 36.9688 -3888.37 ENERGY: 2158 3186.9668 4040.8757 5608.0313 12.7602 -110241.4891 4689.3402 0.0000 0.0000 0.0000 -92703.5149 0.0000 -92703.5149 -92703.5149 0.0000 -4242.9557 -4230.3972 369451.9076 -4242.9557 -4230.3972 LINE MINIMIZER BRACKET: DX 1.75729e-05 0.000327765 DU -0.00369125 0.74055 DUDX 156.249 351.714 3997.76 PRESSURE: 2159 -4368.29 -57.9942 -93.8196 -57.9942 -4462.11 35.3331 -93.8196 35.3331 -3898.8 GPRESSURE: 2159 -4354.07 -57.0308 -90.4908 -59.5087 -4448.74 33.1265 -89.8629 37.0951 -3888.21 ENERGY: 2159 3187.1216 4040.8934 5608.0320 12.7604 -110241.6715 4689.3456 0.0000 0.0000 0.0000 -92703.5186 0.0000 -92703.5186 -92703.5186 0.0000 -4243.0661 -4230.3383 369451.9076 -4243.0661 -4230.3383 LINE MINIMIZER REDUCING GRADIENT FROM 13040 TO 13.04 PRESSURE: 2160 -4365.68 -56.2541 -89.5359 -56.2541 -4463.47 32.8963 -89.5359 32.8963 -3911.97 GPRESSURE: 2160 -4352.05 -55.0531 -84.1206 -57.9023 -4451.28 28.4253 -85.5159 32.1899 -3899.73 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2160 3184.0102 4041.0129 5607.9973 12.7525 -110245.4892 4689.9989 0.0000 0.0000 0.0000 -92709.7174 0.0000 -92709.7174 -92709.7174 0.0000 -4247.0393 -4234.3546 369451.9076 -4247.0393 -4234.3546 PRESSURE: 2161 -4364.82 -54.5647 -85.2651 -54.5647 -4466.57 30.3418 -85.2651 30.3418 -3927.21 GPRESSURE: 2161 -4349.91 -53.107 -77.6933 -56.3355 -4453.66 23.6384 -81.1071 27.1899 -3911.41 ENERGY: 2161 3185.0435 4042.4091 5607.9987 12.7878 -110249.2586 4691.1283 0.0000 0.0000 0.0000 -92709.8912 0.0000 -92709.8912 -92709.8912 0.0000 -4252.8658 -4238.3278 369451.9076 -4252.8658 -4238.3278 PRESSURE: 2162 -4368.44 -51.2304 -76.7046 -51.2304 -4478.23 25.1371 -76.7046 25.1371 -3963.89 GPRESSURE: 2162 -4345.33 -49.2075 -64.5774 -53.1891 -4458.19 14.0515 -72.0529 17.1799 -3935.24 ENERGY: 2162 3199.5541 4049.0358 5608.1098 12.9896 -110256.7475 4694.8063 0.0000 0.0000 0.0000 -92692.2519 0.0000 -92692.2519 -92692.2519 0.0000 -4270.1873 -4246.2565 369451.9076 -4270.1873 -4246.2565 LINE MINIMIZER BRACKET: DX 0.000704816 0.00140963 DU -0.17376 17.6393 DUDX -4544.04 3952.56 20957.1 PRESSURE: 2163 -4365 -55.3917 -87.2504 -55.3917 -4464.91 31.547 -87.2504 31.547 -3919.8 GPRESSURE: 2163 -4350.93 -54.0567 -80.7034 -57.1087 -4452.57 25.8911 -83.1663 29.5411 -3905.91 ENERGY: 2163 3184.0408 4041.5929 5607.9935 12.7658 -110247.4988 4690.5376 0.0000 0.0000 0.0000 -92710.5683 0.0000 -92710.5683 -92710.5683 0.0000 -4249.9012 -4236.4703 369451.9076 -4249.9012 -4236.4703 LINE MINIMIZER BRACKET: DX 0.000373098 0.000331718 DU -0.850814 0.677054 DUDX -4544.04 -46.6143 3952.56 PRESSURE: 2164 -4364.97 -55.2976 -87.0513 -55.2976 -4465.05 31.4212 -87.0513 31.4212 -3920.5 GPRESSURE: 2164 -4350.83 -53.9502 -80.4022 -57.0198 -4452.67 25.6598 -82.9614 29.3001 -3906.45 ENERGY: 2164 3184.0997 4041.6618 5607.9937 12.7676 -110247.6696 4690.5919 0.0000 0.0000 0.0000 -92710.5549 0.0000 -92710.5549 -92710.5549 0.0000 -4250.1732 -4236.6511 369451.9076 -4250.1732 -4236.6511 LINE MINIMIZER BRACKET: DX 0.000373098 3.31718e-05 DU -0.850814 0.0133492 DUDX -4544.04 -46.6143 353.26 PRESSURE: 2165 -4365 -55.3848 -87.2308 -55.3848 -4464.92 31.5303 -87.2308 31.5303 -3919.87 GPRESSURE: 2165 -4350.92 -54.0482 -80.6736 -57.1021 -4452.58 25.8641 -83.1457 29.5128 -3905.97 ENERGY: 2165 3184.0463 4041.5996 5607.9935 12.7660 -110247.5175 4690.5430 0.0000 0.0000 0.0000 -92710.5691 0.0000 -92710.5691 -92710.5691 0.0000 -4249.9299 -4236.4903 369451.9076 -4249.9299 -4236.4903 LINE MINIMIZER BRACKET: DX 3.31718e-06 2.98546e-05 DU -0.000832055 0.0141812 DUDX -46.6143 -6.62119 353.26 LINE MINIMIZER REDUCING GRADIENT FROM 12497.6 TO 12.4976 PRESSURE: 2166 -4360.05 -59.7318 -91.4932 -59.7318 -4455.69 33.4246 -91.4932 33.4246 -3900.05 GPRESSURE: 2166 -4353.57 -57.9433 -85.3029 -61.3257 -4450.25 26.7063 -88.643 31.1464 -3895.31 ENERGY: 2166 3180.9214 4041.0280 5607.8417 12.7259 -110250.4427 4691.4280 0.0000 0.0000 0.0000 -92716.4977 0.0000 -92716.4977 -92716.4977 0.0000 -4238.5953 -4233.0447 369451.9076 -4238.5953 -4233.0447 PRESSURE: 2167 -4356.74 -64.1607 -95.6721 -64.1607 -4447.94 35.2263 -95.6721 35.2263 -3881.98 GPRESSURE: 2167 -4356.13 -61.9134 -89.7934 -65.6368 -4447.85 27.4657 -94.0114 32.6857 -3884.81 ENERGY: 2167 3181.5909 4041.5024 5607.7236 12.7315 -110253.3285 4692.7026 0.0000 0.0000 0.0000 -92717.0776 0.0000 -92717.0776 -92717.0776 0.0000 -4228.8868 -4229.5989 369451.9076 -4228.8868 -4229.5989 PRESSURE: 2168 -4355.36 -73.137 -104.218 -73.137 -4437.33 38.6791 -104.218 38.6791 -3851.28 GPRESSURE: 2168 -4361.33 -69.9655 -98.7932 -74.3836 -4443.26 28.8642 -104.809 35.6373 -3864.44 ENERGY: 2168 3194.3202 4045.5859 5607.5885 12.8769 -110259.2695 4696.4144 0.0000 0.0000 0.0000 -92702.4836 0.0000 -92702.4836 -92702.4836 0.0000 -4214.6535 -4223.0094 369451.9076 -4214.6535 -4223.0094 LINE MINIMIZER BRACKET: DX 0.000692146 0.00138429 DU -0.579881 14.594 DUDX -4820.37 2853.5 18199.4 PRESSURE: 2169 -4357.83 -62.4454 -94.0514 -62.4454 -4450.8 34.5343 -94.0514 34.5343 -3888.81 GPRESSURE: 2169 -4355.16 -60.3747 -88.0621 -63.9675 -4448.83 27.1751 -91.9378 32.0944 -3888.91 ENERGY: 2169 3180.8822 4041.1951 5607.7652 12.7240 -110252.2521 4692.1639 0.0000 0.0000 0.0000 -92717.5218 0.0000 -92717.5218 -92717.5218 0.0000 -4232.4824 -4230.9661 369451.9076 -4232.4824 -4230.9661 LINE MINIMIZER BRACKET: DX 0.00042462 0.000267526 DU -1.02412 0.444242 DUDX -4820.37 -112.169 2853.5 PRESSURE: 2170 -4357.71 -62.6178 -94.213 -62.6178 -4450.5 34.6077 -94.213 34.6077 -3888.12 GPRESSURE: 2170 -4355.26 -60.5291 -88.2348 -64.1348 -4448.72 27.2081 -92.145 32.1574 -3888.5 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2170 3180.9275 4041.2188 5607.7608 12.7244 -110252.3596 4692.2151 0.0000 0.0000 0.0000 -92717.5129 0.0000 -92717.5129 -92717.5129 0.0000 -4232.1114 -4230.8286 369451.9076 -4232.1114 -4230.8286 LINE MINIMIZER BRACKET: DX 0.00042462 2.67526e-05 DU -1.02412 0.00894891 DUDX -4820.37 -112.169 184.418 PRESSURE: 2171 -4357.82 -62.4681 -94.0737 -62.4681 -4450.76 34.5441 -94.0737 34.5441 -3888.73 GPRESSURE: 2171 -4355.17 -60.3951 -88.086 -63.9892 -4448.82 27.18 -91.9658 32.1033 -3888.86 ENERGY: 2171 3180.8876 4041.1980 5607.7647 12.7240 -110252.2662 4692.1703 0.0000 0.0000 0.0000 -92717.5217 0.0000 -92717.5217 -92717.5217 0.0000 -4232.4363 -4230.9496 369451.9076 -4232.4363 -4230.9496 LINE MINIMIZER BRACKET: DX 0.00042462 3.35905e-06 DU -1.02412 7.2514e-05 DUDX -4820.37 -112.169 -74.9295 PRESSURE: 2172 -4357.83 -62.4454 -94.0514 -62.4454 -4450.8 34.5343 -94.0514 34.5343 -3888.81 GPRESSURE: 2172 -4355.16 -60.3747 -88.0621 -63.9675 -4448.83 27.175 -91.9378 32.0944 -3888.91 ENERGY: 2172 3180.8822 4041.1951 5607.7652 12.7240 -110252.2521 4692.1639 0.0000 0.0000 0.0000 -92717.5218 0.0000 -92717.5218 -92717.5218 0.0000 -4232.4824 -4230.9661 369451.9076 -4232.4824 -4230.9661 LINE MINIMIZER REDUCING GRADIENT FROM 12874.4 TO 12.8744 PRESSURE: 2173 -4360.3 -61.6737 -93.1492 -61.6737 -4450.44 31.6223 -93.1492 31.6223 -3892.11 GPRESSURE: 2173 -4358.77 -59.7956 -88.1261 -63.0622 -4453.82 24.7369 -93.1175 30.5567 -3893.43 ENERGY: 2173 3180.3981 4042.0832 5607.5643 12.7601 -110259.6928 4693.5739 0.0000 0.0000 0.0000 -92723.3131 0.0000 -92723.3131 -92723.3131 0.0000 -4234.2839 -4235.3369 369451.9076 -4234.2839 -4235.3369 PRESSURE: 2174 -4364.36 -60.9862 -92.2643 -60.9862 -4451.61 28.6249 -92.2643 28.6249 -3897.2 GPRESSURE: 2174 -4362.42 -59.2932 -88.1349 -62.2305 -4458.87 22.2304 -94.2403 28.9601 -3898.18 ENERGY: 2174 3183.1218 4044.1569 5607.3960 12.8219 -110267.2172 4695.3263 0.0000 0.0000 0.0000 -92724.3944 0.0000 -92724.3944 -92724.3944 0.0000 -4237.7210 -4239.8250 369451.9076 -4237.7210 -4239.8250 PRESSURE: 2175 -4376.94 -59.5107 -90.5803 -59.5107 -4458.13 22.4592 -90.5803 22.4592 -3912.54 GPRESSURE: 2175 -4369.6 -58.1824 -88.0513 -60.4211 -4468.75 17.1062 -96.3517 25.6625 -3908.22 ENERGY: 2175 3198.2095 4051.8571 5607.1563 13.0215 -110282.2289 4699.8543 0.0000 0.0000 0.0000 -92712.1301 0.0000 -92712.1301 -92712.1301 0.0000 -4249.2033 -4248.8581 369451.9076 -4249.2033 -4248.8581 LINE MINIMIZER BRACKET: DX 0.000644356 0.00128871 DU -1.08126 12.2643 DUDX -5431.38 2013.69 16916.4 PRESSURE: 2176 -4363.14 -61.1777 -92.5133 -61.1777 -4451.18 29.4356 -92.5133 29.4356 -3895.66 GPRESSURE: 2176 -4361.47 -59.4362 -88.1471 -62.4619 -4457.53 22.9041 -93.949 29.3874 -3896.89 ENERGY: 2176 3182.0606 4043.4738 5607.4387 12.8025 -110265.1921 4694.8145 0.0000 0.0000 0.0000 -92724.6020 0.0000 -92724.6020 -92724.6020 0.0000 -4236.6584 -4238.6271 369451.9076 -4236.6584 -4238.6271 LINE MINIMIZER BRACKET: DX 0.000468621 0.000175735 DU -1.28883 0.207572 DUDX -5431.38 -17.2295 2013.69 PRESSURE: 2177 -4363.27 -61.1567 -92.4937 -61.1567 -4451.22 29.3613 -92.4937 29.3613 -3895.8 GPRESSURE: 2177 -4361.57 -59.4202 -88.1515 -62.4366 -4457.66 22.8436 -93.9837 29.3505 -3897.01 ENERGY: 2177 3182.1560 4043.5381 5607.4343 12.8044 -110265.3948 4694.8645 0.0000 0.0000 0.0000 -92724.5975 0.0000 -92724.5975 -92724.5975 0.0000 -4236.7596 -4238.7468 369451.9076 -4236.7596 -4238.7468 LINE MINIMIZER BRACKET: DX 0.000468621 1.75735e-05 DU -1.28883 0.00445095 DUDX -5431.38 -17.2295 185.855 PRESSURE: 2178 -4363.16 -61.1766 -92.5128 -61.1766 -4451.17 29.4285 -92.5128 29.4285 -3895.67 GPRESSURE: 2178 -4361.48 -59.4357 -88.1489 -62.4604 -4457.53 22.8982 -93.9539 29.3838 -3896.9 ENERGY: 2178 3182.0701 4043.4802 5607.4382 12.8027 -110265.2103 4694.8195 0.0000 0.0000 0.0000 -92724.5996 0.0000 -92724.5996 -92724.5996 0.0000 -4236.6662 -4238.6367 369451.9076 -4236.6662 -4238.6367 LINE MINIMIZER BRACKET: DX 0.000468621 1.75735e-06 DU -1.28883 0.00237115 DUDX -5431.38 -17.2295 3.0848 LINE MINIMIZER REDUCING GRADIENT FROM 11270.6 TO 11.2706 PRESSURE: 2179 -4366.4 -64.4854 -90.1975 -64.4854 -4452.56 30.4929 -90.1975 30.4929 -3902.65 GPRESSURE: 2179 -4361.73 -62.6246 -86.3925 -65.33 -4457.6 26.2774 -92.1478 32.2729 -3901.81 ENERGY: 2179 3181.5125 4045.3571 5607.3784 12.7910 -110273.5073 4696.5404 0.0000 0.0000 0.0000 -92729.9278 0.0000 -92729.9278 -92729.9278 0.0000 -4240.5337 -4240.3773 369451.9076 -4240.5337 -4240.3773 PRESSURE: 2180 -4370.92 -67.7349 -87.928 -67.7349 -4455.28 31.5544 -87.928 31.5544 -3910.9 GPRESSURE: 2180 -4361.98 -65.8028 -84.5844 -68.1686 -4457.7 29.6733 -90.2853 35.1687 -3906.73 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2180 3183.5050 4048.3186 5607.3572 12.8045 -110281.7949 4698.5294 0.0000 0.0000 0.0000 -92731.2802 0.0000 -92731.2802 -92731.2802 0.0000 -4245.6975 -4242.1365 369451.9076 -4245.6975 -4242.1365 PRESSURE: 2181 -4383.79 -74.2595 -83.769 -74.2595 -4464.7 33.4611 -83.769 33.4611 -3931.27 GPRESSURE: 2181 -4362.45 -72.3102 -81.0593 -73.9491 -4457.99 36.3064 -86.6409 40.772 -3916.67 ENERGY: 2181 3195.1559 4057.5013 5607.4306 12.9072 -110298.3446 4703.3102 0.0000 0.0000 0.0000 -92722.0393 0.0000 -92722.0393 -92722.0393 0.0000 -4259.9186 -4245.7038 369451.9076 -4259.9186 -4245.7038 LINE MINIMIZER BRACKET: DX 0.000651343 0.00130269 DU -1.35248 9.24095 DUDX -5180.11 917.235 13137.9 PRESSURE: 2182 -4370.13 -67.2571 -88.2475 -67.2571 -4454.79 31.3977 -88.2475 31.3977 -3909.55 GPRESSURE: 2182 -4361.93 -65.334 -84.8391 -67.7514 -4457.7 29.1572 -90.5488 34.7296 -3905.97 ENERGY: 2182 3183.0342 4047.7945 5607.3580 12.8008 -110280.5284 4698.2073 0.0000 0.0000 0.0000 -92731.3336 0.0000 -92731.3336 -92731.3336 0.0000 -4244.8249 -4241.8685 369451.9076 -4244.8249 -4241.8685 LINE MINIMIZER BRACKET: DX 0.000551561 9.97827e-05 DU -1.40583 0.0533467 DUDX -5180.11 -17.4256 917.235 PRESSURE: 2183 -4370.21 -67.3031 -88.2181 -67.3031 -4454.84 31.4092 -88.2181 31.4092 -3909.67 GPRESSURE: 2183 -4361.93 -65.3786 -84.8168 -67.791 -4457.7 29.205 -90.525 34.769 -3906.04 ENERGY: 2183 3183.0786 4047.8457 5607.3579 12.8011 -110280.6510 4698.2393 0.0000 0.0000 0.0000 -92731.3285 0.0000 -92731.3285 -92731.3285 0.0000 -4244.9067 -4241.8912 369451.9076 -4244.9067 -4241.8912 LINE MINIMIZER BRACKET: DX 0.000551561 9.97827e-06 DU -1.40583 0.00511638 DUDX -5180.11 -17.4256 76.0328 PRESSURE: 2184 -4370.14 -67.2622 -88.2439 -67.2622 -4454.8 31.3991 -88.2439 31.3991 -3909.56 GPRESSURE: 2184 -4361.93 -65.339 -84.8361 -67.7559 -4457.7 29.1622 -90.5459 34.7339 -3905.98 ENERGY: 2184 3183.0386 4047.7996 5607.3580 12.8008 -110280.5405 4698.2105 0.0000 0.0000 0.0000 -92731.3330 0.0000 -92731.3330 -92731.3330 0.0000 -4244.8330 -4241.8707 369451.9076 -4244.8330 -4241.8707 LINE MINIMIZER BRACKET: DX 0.000551561 9.97827e-07 DU -1.40583 0.000591789 DUDX -5180.11 -17.4256 -8.07824 PRESSURE: 2185 -4370.13 -67.2571 -88.2475 -67.2571 -4454.79 31.3977 -88.2475 31.3977 -3909.55 GPRESSURE: 2185 -4361.93 -65.334 -84.8391 -67.7514 -4457.7 29.1572 -90.5488 34.7296 -3905.97 ENERGY: 2185 3183.0342 4047.7945 5607.3580 12.8008 -110280.5284 4698.2073 0.0000 0.0000 0.0000 -92731.3336 0.0000 -92731.3336 -92731.3336 0.0000 -4244.8249 -4241.8685 369451.9076 -4244.8249 -4241.8685 LINE MINIMIZER REDUCING GRADIENT FROM 8960.49 TO 8.96049 PRESSURE: 2186 -4354.13 -65.5661 -91.7952 -65.5661 -4453.77 29.0377 -91.7952 29.0377 -3893.3 GPRESSURE: 2186 -4351.47 -63.504 -88.192 -63.9798 -4456.49 27.3379 -92.7669 32.9873 -3892.66 ENERGY: 2186 3180.3558 4047.3091 5607.3868 12.6782 -110282.9558 4699.8187 0.0000 0.0000 0.0000 -92735.4073 0.0000 -92735.4073 -92735.4073 0.0000 -4233.7317 -4233.5386 369451.9076 -4233.7317 -4233.5386 PRESSURE: 2187 -4339.29 -63.9969 -95.2664 -63.9969 -4454.02 26.7448 -95.2664 26.7448 -3878.14 GPRESSURE: 2187 -4341.21 -61.7911 -91.422 -60.3142 -4455.61 25.5883 -94.8593 31.304 -3879.5 ENERGY: 2187 3180.3447 4047.8198 5607.4445 12.5819 -110285.4661 4701.6262 0.0000 0.0000 0.0000 -92735.6491 0.0000 -92735.6491 -92735.6491 0.0000 -4223.8142 -4225.4422 369451.9076 -4223.8142 -4225.4422 PRESSURE: 2188 -4312.76 -60.8524 -102.198 -60.8524 -4457.45 22.1296 -102.198 22.1296 -3850.96 GPRESSURE: 2188 -4321.02 -58.3288 -97.7514 -52.958 -4453.91 22.0591 -98.896 27.8952 -3853.53 ENERGY: 2188 3188.3325 4051.8272 5607.6463 12.4692 -110290.3041 4705.8293 0.0000 0.0000 0.0000 -92724.1997 0.0000 -92724.1997 -92724.1997 0.0000 -4207.0545 -4209.4865 369451.9076 -4207.0545 -4209.4865 LINE MINIMIZER BRACKET: DX 0.000681408 0.00136282 DU -0.241818 11.4494 DUDX -3213.8 2534.33 14038 PRESSURE: 2189 -4345.63 -64.6702 -93.7349 -64.6702 -4453.72 27.759 -93.7349 27.759 -3884.65 GPRESSURE: 2189 -4345.65 -62.527 -90.0005 -61.9068 -4455.92 26.3643 -93.9391 32.0509 -3885.25 ENERGY: 2189 3180.0210 4047.4732 5607.4156 12.6209 -110284.3333 4700.8093 0.0000 0.0000 0.0000 -92735.9933 0.0000 -92735.9933 -92735.9933 0.0000 -4227.9965 -4228.9416 369451.9076 -4227.9965 -4228.9416 LINE MINIMIZER BRACKET: DX 0.000382552 0.000298855 DU -0.58597 0.344152 DUDX -3213.8 12.9895 2534.33 PRESSURE: 2190 -4346.45 -64.772 -93.5342 -64.772 -4453.71 27.8818 -93.5342 27.8818 -3885.48 GPRESSURE: 2190 -4346.22 -62.6381 -89.8139 -62.1262 -4455.98 26.4568 -93.8163 32.139 -3885.97 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2190 3180.0167 4047.4426 5607.4124 12.6262 -110284.1859 4700.7074 0.0000 0.0000 0.0000 -92735.9806 0.0000 -92735.9806 -92735.9806 0.0000 -4228.5446 -4229.3888 369451.9076 -4228.5446 -4229.3888 LINE MINIMIZER BRACKET: DX 3.82552e-05 0.000298855 DU -0.0126487 0.344152 DUDX -309.705 12.9895 2534.33 PRESSURE: 2191 -4345.71 -64.6793 -93.7129 -64.6793 -4453.72 27.7667 -93.7129 27.7667 -3884.73 GPRESSURE: 2191 -4345.72 -62.5373 -89.9799 -61.9279 -4455.93 26.3691 -93.9249 32.055 -3885.32 ENERGY: 2191 3180.0202 4047.4700 5607.4153 12.6214 -110284.3207 4700.7991 0.0000 0.0000 0.0000 -92735.9947 0.0000 -92735.9947 -92735.9947 0.0000 -4228.0534 -4228.9885 369451.9076 -4228.0534 -4228.9885 LINE MINIMIZER BRACKET: DX 3.44297e-05 3.82552e-06 DU -0.0141175 0.00146876 DUDX -309.705 -19.2662 12.9895 PRESSURE: 2192 -4345.7 -64.6781 -93.7142 -64.6781 -4453.72 27.7659 -93.7142 27.7659 -3884.72 GPRESSURE: 2192 -4345.71 -62.536 -89.9811 -61.9255 -4455.93 26.3685 -93.9256 32.0547 -3885.31 ENERGY: 2192 3180.0203 4047.4703 5607.4153 12.6213 -110284.3215 4700.8001 0.0000 0.0000 0.0000 -92735.9942 0.0000 -92735.9942 -92735.9942 0.0000 -4228.0473 -4228.9834 369451.9076 -4228.0473 -4228.9834 LINE MINIMIZER BRACKET: DX 3.44297e-05 3.82552e-07 DU -0.0141175 0.000550669 DUDX -309.705 -19.2662 -16.0355 PRESSURE: 2193 -4345.71 -64.6793 -93.7129 -64.6793 -4453.72 27.7667 -93.7129 27.7667 -3884.73 GPRESSURE: 2193 -4345.72 -62.5373 -89.9799 -61.9279 -4455.93 26.3691 -93.9249 32.055 -3885.32 ENERGY: 2193 3180.0202 4047.4700 5607.4153 12.6214 -110284.3207 4700.7991 0.0000 0.0000 0.0000 -92735.9947 0.0000 -92735.9947 -92735.9947 0.0000 -4228.0534 -4228.9885 369451.9076 -4228.0534 -4228.9885 LINE MINIMIZER REDUCING GRADIENT FROM 8822.87 TO 8.82287 PRESSURE: 2194 -4343.77 -69.7485 -90.4096 -69.7485 -4450.34 25.5574 -90.4096 25.5574 -3886.82 GPRESSURE: 2194 -4349.95 -66.5992 -87.9249 -64.0835 -4453.84 26.2765 -90.771 31.4714 -3889.6 ENERGY: 2194 3177.9517 4046.9247 5607.4147 12.5771 -110286.9797 4702.3168 0.0000 0.0000 0.0000 -92739.7946 0.0000 -92739.7946 -92739.7946 0.0000 -4226.9798 -4231.1314 369451.9076 -4226.9798 -4231.1314 PRESSURE: 2195 -4342.83 -74.8203 -87.1522 -74.8203 -4447.98 23.4266 -87.1522 23.4266 -3890 GPRESSURE: 2195 -4354.28 -70.6621 -85.882 -66.2411 -4451.85 26.2386 -87.6337 30.9379 -3894.1 ENERGY: 2195 3178.4070 4047.2115 5607.4392 12.5636 -110289.6443 4704.0163 0.0000 0.0000 0.0000 -92740.0067 0.0000 -92740.0067 -92740.0067 0.0000 -4226.9352 -4233.4092 369451.9076 -4226.9352 -4233.4092 PRESSURE: 2196 -4343.93 -84.9851 -80.6803 -84.9851 -4446.39 19.2349 -80.6803 19.2349 -3899.43 GPRESSURE: 2196 -4363.25 -78.8002 -81.7272 -70.5892 -4448.23 26.158 -81.3124 29.8626 -3903.56 ENERGY: 2196 3186.8954 4050.2781 5607.5634 12.6302 -110294.9737 4707.9618 0.0000 0.0000 0.0000 -92729.6449 0.0000 -92729.6449 -92729.6449 0.0000 -4229.9158 -4238.3505 369451.9076 -4229.9158 -4238.3505 LINE MINIMIZER BRACKET: DX 0.000638126 0.00127625 DU -0.212135 10.3619 DUDX -3197.99 2428.6 13690 PRESSURE: 2197 -4343.09 -72.5872 -88.5913 -72.5872 -4448.85 24.3497 -88.5913 24.3497 -3888.4 GPRESSURE: 2197 -4352.33 -68.8726 -86.7921 -65.2899 -4452.67 26.2455 -89.0242 31.161 -3892.03 ENERGY: 2197 3177.8957 4046.9829 5607.4254 12.5658 -110288.4247 4703.2464 0.0000 0.0000 0.0000 -92740.3084 0.0000 -92740.3084 -92740.3084 0.0000 -4226.7788 -4232.3413 369451.9076 -4226.7788 -4232.3413 LINE MINIMIZER BRACKET: DX 0.000357479 0.000280647 DU -0.513849 0.301714 DUDX -3197.99 -46.2037 2428.6 PRESSURE: 2198 -4343.06 -72.8068 -88.4415 -72.8068 -4448.77 24.259 -88.4415 24.259 -3888.55 GPRESSURE: 2198 -4352.53 -69.0483 -86.6957 -65.3813 -4452.6 26.2475 -88.8798 31.1403 -3892.24 ENERGY: 2198 3177.9249 4046.9986 5607.4265 12.5653 -110288.5548 4703.3218 0.0000 0.0000 0.0000 -92740.3177 0.0000 -92740.3177 -92740.3177 0.0000 -4226.7941 -4232.4559 369451.9076 -4226.7941 -4232.4559 LINE MINIMIZER BRACKET: DX 2.80647e-05 0.000252582 DU -0.0092861 0.311 DUDX -46.2037 201.234 2428.6 PRESSURE: 2199 -4343.07 -72.7645 -88.4735 -72.7645 -4448.78 24.2749 -88.4735 24.2749 -3888.52 GPRESSURE: 2199 -4352.5 -69.0143 -86.7173 -65.3631 -4452.61 26.246 -88.9107 31.1431 -3892.2 ENERGY: 2199 3177.9190 4046.9955 5607.4263 12.5654 -110288.5323 4703.3076 0.0000 0.0000 0.0000 -92740.3186 0.0000 -92740.3186 -92740.3186 0.0000 -4226.7932 -4232.4361 369451.9076 -4226.7932 -4232.4361 LINE MINIMIZER BRACKET: DX 2.2758e-05 5.30672e-06 DU -0.0101723 0.000886206 DUDX -46.2037 154.458 201.234 PRESSURE: 2200 -4343.08 -72.7449 -88.4865 -72.7449 -4448.79 24.2838 -88.4865 24.2838 -3888.5 GPRESSURE: 2200 -4352.48 -68.9994 -86.7248 -65.3567 -4452.62 26.2451 -88.9233 31.1445 -3892.18 TIMING: 2200 CPU: 25.1487, 0.0109042/step Wall: 25.1487, 0.0109042/step, 0.00545209 hours remaining, 3762.484375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2200 3177.9158 4046.9938 5607.4262 12.5654 -110288.5183 4703.2997 0.0000 0.0000 0.0000 -92740.3173 0.0000 -92740.3173 -92740.3173 0.0000 -4226.7911 -4232.4237 369451.9076 -4226.7911 -4232.4237 LINE MINIMIZER BRACKET: DX 2.92231e-06 5.30672e-06 DU -0.00125904 0.000886206 DUDX 128.69 154.458 201.234 PRESSURE: 2201 -4343.07 -72.7645 -88.4735 -72.7645 -4448.78 24.2749 -88.4735 24.2749 -3888.52 GPRESSURE: 2201 -4352.5 -69.0143 -86.7173 -65.3631 -4452.61 26.246 -88.9107 31.1431 -3892.2 ENERGY: 2201 3177.9190 4046.9955 5607.4263 12.5654 -110288.5323 4703.3076 0.0000 0.0000 0.0000 -92740.3186 0.0000 -92740.3186 -92740.3186 0.0000 -4226.7932 -4232.4361 369451.9076 -4226.7932 -4232.4361 LINE MINIMIZER REDUCING GRADIENT FROM 8357.65 TO 8.35765 PRESSURE: 2202 -4339.04 -69.8824 -89.4207 -69.8824 -4446.18 24.4681 -89.4207 24.4681 -3888.7 GPRESSURE: 2202 -4348.27 -67.0526 -89.7255 -63.2259 -4450.07 27.6832 -91.0524 31.1833 -3894.74 ENERGY: 2202 3179.1728 4045.7623 5607.3974 12.5700 -110293.6001 4704.6872 0.0000 0.0000 0.0000 -92744.0106 0.0000 -92744.0106 -92744.0106 0.0000 -4224.6443 -4231.0237 369451.9076 -4224.6443 -4231.0237 PRESSURE: 2203 -4336 -67.0543 -90.3467 -67.0543 -4444.58 24.5959 -90.3467 24.5959 -3889.81 GPRESSURE: 2203 -4344.13 -65.1378 -92.6823 -61.1388 -4447.61 29.0273 -93.1468 31.1217 -3897.33 ENERGY: 2203 3182.4017 4045.2504 5607.3919 12.5975 -110298.6976 4706.2440 0.0000 0.0000 0.0000 -92744.8122 0.0000 -92744.8122 -92744.8122 0.0000 -4223.4645 -4229.6891 369451.9076 -4223.4645 -4229.6891 PRESSURE: 2204 -4332.93 -61.4959 -92.1744 -61.4959 -4444.25 24.9593 -92.1744 24.9593 -3894.99 GPRESSURE: 2204 -4336.2 -61.3942 -98.4797 -57.0384 -4442.84 31.7333 -97.2273 31.0137 -3902.82 ENERGY: 2204 3194.7878 4046.3867 5607.4508 12.7212 -110309.0257 4709.8893 0.0000 0.0000 0.0000 -92737.7898 0.0000 -92737.7898 -92737.7898 0.0000 -4224.0578 -4227.2873 369451.9076 -4224.0578 -4227.2873 LINE MINIMIZER BRACKET: DX 0.000618911 0.00123782 DU -0.801605 7.02235 DUDX -3667.88 1020.62 10397.4 PRESSURE: 2205 -4336.6 -67.6579 -90.1495 -67.6579 -4444.84 24.5685 -90.1495 24.5685 -3889.49 GPRESSURE: 2205 -4345.05 -65.5405 -92.0399 -61.5797 -4448.15 28.7342 -92.6933 31.1389 -3896.75 ENERGY: 2205 3181.5205 4045.3013 5607.3911 12.5894 -110297.5766 4705.8857 0.0000 0.0000 0.0000 -92744.8886 0.0000 -92744.8886 -92744.8886 0.0000 -4223.6463 -4229.9825 369451.9076 -4223.6463 -4229.9825 LINE MINIMIZER BRACKET: DX 0.000482528 0.000136383 DU -0.878003 0.0763977 DUDX -3667.88 -12.4757 1020.62 PRESSURE: 2206 -4336.54 -67.5904 -90.1688 -67.5904 -4444.82 24.5732 -90.1688 24.5732 -3889.53 GPRESSURE: 2206 -4344.96 -65.4926 -92.1038 -61.5287 -4448.09 28.7651 -92.738 31.1398 -3896.82 ENERGY: 2206 3181.6043 4045.2947 5607.3911 12.5902 -110297.6914 4705.9211 0.0000 0.0000 0.0000 -92744.8900 0.0000 -92744.8900 -92744.8900 0.0000 -4223.6288 -4229.9557 369451.9076 -4223.6288 -4229.9557 LINE MINIMIZER BRACKET: DX 1.36383e-05 0.000122745 DU -0.00144789 0.0778456 DUDX -12.4757 90.8284 1020.62 PRESSURE: 2207 -4336.55 -67.6104 -90.1668 -67.6104 -4444.83 24.5705 -90.1668 24.5705 -3889.52 GPRESSURE: 2207 -4344.97 -65.508 -92.0914 -61.5449 -4448.11 28.7562 -92.7302 31.1379 -3896.8 ENERGY: 2207 3181.5849 4045.2962 5607.3911 12.5900 -110297.6651 4705.9129 0.0000 0.0000 0.0000 -92744.8900 0.0000 -92744.8900 -92744.8900 0.0000 -4223.6330 -4229.9619 369451.9076 -4223.6330 -4229.9619 LINE MINIMIZER BRACKET: DX 3.14416e-06 0.000122745 DU -4.91375e-05 0.0778456 DUDX 66.9967 90.8284 1020.62 PRESSURE: 2208 -4336.54 -67.5904 -90.1688 -67.5904 -4444.82 24.5732 -90.1688 24.5732 -3889.53 GPRESSURE: 2208 -4344.96 -65.4926 -92.1038 -61.5287 -4448.09 28.7651 -92.738 31.1398 -3896.82 ENERGY: 2208 3181.6043 4045.2947 5607.3911 12.5902 -110297.6914 4705.9211 0.0000 0.0000 0.0000 -92744.8900 0.0000 -92744.8900 -92744.8900 0.0000 -4223.6288 -4229.9557 369451.9076 -4223.6288 -4229.9557 LINE MINIMIZER REDUCING GRADIENT FROM 8034.9 TO 8.0349 PRESSURE: 2209 -4344.84 -66.7181 -90.7712 -66.7181 -4453.74 24.6423 -90.7712 24.6423 -3893.18 GPRESSURE: 2209 -4348.1 -66.3974 -91.2044 -62.7363 -4452.75 26.861 -92.0221 27.5964 -3895.42 ENERGY: 2209 3183.3038 4043.8717 5607.3495 12.5966 -110303.4571 4707.8168 0.0000 0.0000 0.0000 -92748.5186 0.0000 -92748.5186 -92748.5186 0.0000 -4230.5897 -4232.0898 369451.9076 -4230.5897 -4232.0898 PRESSURE: 2210 -4354.24 -65.8678 -91.4377 -65.8678 -4463.57 24.7663 -91.4377 24.7663 -3897.85 GPRESSURE: 2210 -4351.43 -67.3084 -90.3239 -63.9443 -4457.45 24.9966 -91.3314 24.103 -3894.23 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2210 3186.6291 4043.0424 5607.3225 12.6104 -110309.3600 4709.8779 0.0000 0.0000 0.0000 -92749.8777 0.0000 -92749.8777 -92749.8777 0.0000 -4238.5511 -4234.3709 369451.9076 -4238.5511 -4234.3709 PRESSURE: 2211 -4375.49 -64.2927 -92.8903 -64.2927 -4485.75 24.8801 -92.8903 24.8801 -3909.5 GPRESSURE: 2211 -4357.87 -69.1911 -88.5705 -66.4154 -4466.83 21.1056 -89.9426 16.9519 -3891.74 ENERGY: 2211 3198.1557 4043.1668 5607.3122 12.6598 -110321.0383 4714.4970 0.0000 0.0000 0.0000 -92745.2469 0.0000 -92745.2469 -92745.2469 0.0000 -4256.9121 -4238.8139 369451.9076 -4256.9121 -4238.8139 LINE MINIMIZER BRACKET: DX 0.000604009 0.00120802 DU -1.35908 4.6308 DUDX -4091.67 -148.224 7741.43 PRESSURE: 2212 -4356.17 -65.6917 -91.5867 -65.6917 -4465.6 24.7555 -91.5867 24.7555 -3898.85 GPRESSURE: 2212 -4352.04 -67.4814 -90.16 -64.1747 -4458.36 24.5884 -91.2042 23.3678 -3893.96 ENERGY: 2212 3187.4892 4042.9478 5607.3189 12.6140 -110310.5033 4710.3100 0.0000 0.0000 0.0000 -92749.8235 0.0000 -92749.8235 -92749.8235 0.0000 -4240.2073 -4234.7891 369451.9076 -4240.2073 -4234.7891 LINE MINIMIZER BRACKET: DX 0.000604009 0.000120802 DU -1.35908 0.0542285 DUDX -4091.67 -148.224 640.414 PRESSURE: 2213 -4354.47 -65.8459 -91.459 -65.8459 -4463.81 24.7714 -91.459 24.7714 -3897.97 GPRESSURE: 2213 -4351.5 -67.3297 -90.3064 -63.9731 -4457.56 24.9525 -91.3186 24.0182 -3894.2 ENERGY: 2213 3186.7323 4043.0294 5607.3221 12.6108 -110309.5008 4709.9312 0.0000 0.0000 0.0000 -92749.8751 0.0000 -92749.8751 -92749.8751 0.0000 -4238.7537 -4234.4221 369451.9076 -4238.7537 -4234.4221 LINE MINIMIZER BRACKET: DX 0.000604009 1.49931e-05 DU -1.35908 0.00258703 DUDX -4091.67 -148.224 -50.3695 PRESSURE: 2214 -4354.24 -65.8678 -91.4377 -65.8678 -4463.57 24.7663 -91.4377 24.7663 -3897.85 GPRESSURE: 2214 -4351.43 -67.3084 -90.3239 -63.9443 -4457.45 24.9966 -91.3314 24.103 -3894.23 ENERGY: 2214 3186.6291 4043.0424 5607.3225 12.6104 -110309.3600 4709.8779 0.0000 0.0000 0.0000 -92749.8777 0.0000 -92749.8777 -92749.8777 0.0000 -4238.5511 -4234.3709 369451.9076 -4238.5511 -4234.3709 LINE MINIMIZER REDUCING GRADIENT FROM 8505.39 TO 8.50539 PRESSURE: 2215 -4350.51 -64.5377 -93.7454 -64.5377 -4456.02 25.9644 -93.7454 25.9644 -3905.45 GPRESSURE: 2215 -4345.63 -66.0731 -92.6732 -62.638 -4447.9 25.7243 -94.0508 24.5873 -3897.97 ENERGY: 2215 3185.5966 4041.3924 5607.1837 12.6388 -110311.3969 4711.2685 0.0000 0.0000 0.0000 -92753.3168 0.0000 -92753.3168 -92753.3168 0.0000 -4237.3298 -4230.4998 369451.9076 -4237.3298 -4230.4998 PRESSURE: 2216 -4347.86 -63.3385 -96.0093 -63.3385 -4449.54 27.2337 -96.0093 27.2337 -3914.15 GPRESSURE: 2216 -4340.05 -64.935 -94.9394 -61.4243 -4438.58 26.5262 -96.6925 25.1452 -3902 ENERGY: 2216 3186.4096 4040.3434 5607.0634 12.6822 -110313.6305 4712.8209 0.0000 0.0000 0.0000 -92754.3111 0.0000 -92754.3111 -92754.3111 0.0000 -4237.1857 -4226.8768 369451.9076 -4237.1857 -4226.8768 PRESSURE: 2217 -4345.25 -60.9968 -100.514 -60.9968 -4439.1 29.6535 -100.514 29.6535 -3934.14 GPRESSURE: 2217 -4329.01 -62.6057 -99.3323 -58.9187 -4419.99 28.0153 -101.849 26.1383 -3910.22 ENERGY: 2217 3193.5676 4040.0472 5606.8784 12.8129 -110318.0858 4716.4120 0.0000 0.0000 0.0000 -92748.3677 0.0000 -92748.3677 -92748.3677 0.0000 -4239.4971 -4219.7433 369451.9076 -4239.4971 -4219.7433 LINE MINIMIZER BRACKET: DX 0.000569023 0.00113805 DU -0.994267 5.9434 DUDX -3920.96 660.701 9818.6 PRESSURE: 2218 -4348.12 -63.4966 -95.7129 -63.4966 -4450.38 27.0521 -95.7129 27.0521 -3912.91 GPRESSURE: 2218 -4340.76 -65.0874 -94.6434 -61.5872 -4439.86 26.4079 -96.3468 25.0605 -3901.45 ENERGY: 2218 3186.1889 4040.4518 5607.0788 12.6754 -110313.3108 4712.5983 0.0000 0.0000 0.0000 -92754.3177 0.0000 -92754.3177 -92754.3177 0.0000 -4237.1401 -4227.3572 369451.9076 -4237.1401 -4227.3572 LINE MINIMIZER BRACKET: DX 0.00049096 7.80628e-05 DU -1.00086 0.00659599 DUDX -3920.96 32.3842 660.701 PRESSURE: 2219 -4348.34 -63.6066 -95.5188 -63.6066 -4450.91 26.9446 -95.5188 26.9446 -3912.13 GPRESSURE: 2219 -4341.26 -65.1923 -94.4496 -61.7017 -4440.66 26.3423 -96.1215 25.0148 -3901.09 ENERGY: 2219 3186.0678 4040.5257 5607.0887 12.6712 -110313.1186 4712.4599 0.0000 0.0000 0.0000 -92754.3052 0.0000 -92754.3052 -92754.3052 0.0000 -4237.1290 -4227.6694 369451.9076 -4237.1290 -4227.6694 LINE MINIMIZER BRACKET: DX 4.9096e-05 7.80628e-05 DU -0.0124658 0.00659599 DUDX -362.873 32.3842 660.701 PRESSURE: 2220 -4348.15 -63.5056 -95.6907 -63.5056 -4450.44 27.0413 -95.6907 27.0413 -3912.83 GPRESSURE: 2220 -4340.81 -65.0961 -94.6215 -61.5968 -4439.94 26.4014 -96.3215 25.0555 -3901.42 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2220 3186.1761 4040.4590 5607.0798 12.6749 -110313.2923 4712.5844 0.0000 0.0000 0.0000 -92754.3181 0.0000 -92754.3181 -92754.3181 0.0000 -4237.1395 -4227.3889 369451.9076 -4237.1395 -4227.3889 LINE MINIMIZER BRACKET: DX 4.41864e-05 4.9096e-06 DU -0.0128742 0.000408411 DUDX -362.873 -7.13417 32.3842 LINE MINIMIZER REDUCING GRADIENT FROM 8611.27 TO 8.61127 PRESSURE: 2221 -4347.49 -64.5732 -94.7981 -64.5732 -4452.55 26.8103 -94.7981 26.8103 -3902.66 GPRESSURE: 2221 -4343.14 -65.9011 -94.9714 -62.8436 -4445.12 26.7575 -96.5263 25.4777 -3895.76 ENERGY: 2221 3184.3562 4039.2396 5606.9371 12.6916 -110315.0500 4713.9373 0.0000 0.0000 0.0000 -92757.8882 0.0000 -92757.8882 -92757.8882 0.0000 -4234.2373 -4228.0061 369451.9076 -4234.2373 -4228.0061 PRESSURE: 2222 -4347.74 -65.6416 -93.9251 -65.6416 -4455.5 26.5797 -93.9251 26.5797 -3893.27 GPRESSURE: 2222 -4345.52 -66.6765 -95.2881 -64.0571 -4450.31 27.095 -96.7059 25.8807 -3890.1 ENERGY: 2222 3184.0515 4038.6058 5606.8199 12.7324 -110316.8157 4715.4449 0.0000 0.0000 0.0000 -92759.1611 0.0000 -92759.1611 -92759.1611 0.0000 -4232.1699 -4228.6439 369451.9076 -4232.1699 -4228.6439 PRESSURE: 2223 -4350.93 -68.0676 -92.2102 -68.0676 -4463.92 26.2362 -92.2102 26.2362 -3876.98 GPRESSURE: 2223 -4350.44 -68.4356 -95.8098 -66.6679 -4460.79 27.8408 -96.9524 26.7207 -3878.89 ENERGY: 2223 3187.9810 4039.0949 5606.6622 12.8869 -110320.4403 4718.9261 0.0000 0.0000 0.0000 -92754.8893 0.0000 -92754.8893 -92754.8893 0.0000 -4230.6091 -4230.0396 369451.9076 -4230.6091 -4230.0396 LINE MINIMIZER BRACKET: DX 0.000541862 0.00108372 DU -1.27289 4.27186 DUDX -4422.89 -237.525 8127.87 PRESSURE: 2224 -4347.91 -65.8726 -93.7778 -65.8726 -4456.13 26.5678 -93.7778 26.5678 -3891.46 GPRESSURE: 2224 -4346.01 -66.8447 -95.3738 -64.3127 -4451.3 27.1955 -96.7616 25.9915 -3888.94 ENERGY: 2224 3184.1723 4038.5493 5606.7995 12.7435 -110317.1501 4715.7650 0.0000 0.0000 0.0000 -92759.1204 0.0000 -92759.1204 -92759.1204 0.0000 -4231.8358 -4228.7513 369451.9076 -4231.8358 -4228.7513 LINE MINIMIZER BRACKET: DX 0.000541862 0.000108372 DU -1.27289 0.0406906 DUDX -4422.89 -237.525 599.299 PRESSURE: 2225 -4347.77 -65.6962 -93.9019 -65.6962 -4455.62 26.5802 -93.9019 26.5802 -3892.92 GPRESSURE: 2225 -4345.61 -66.7186 -95.3104 -64.1168 -4450.51 27.1175 -96.7226 25.9056 -3889.87 ENERGY: 2225 3184.0702 4038.5931 5606.8159 12.7345 -110316.8786 4715.5064 0.0000 0.0000 0.0000 -92759.1586 0.0000 -92759.1586 -92759.1586 0.0000 -4232.1006 -4228.6625 369451.9076 -4232.1006 -4228.6625 LINE MINIMIZER BRACKET: DX 0.000541862 2.09962e-05 DU -1.27289 0.00255723 DUDX -4422.89 -237.525 -75.3474 PRESSURE: 2226 -4347.74 -65.6416 -93.9251 -65.6416 -4455.5 26.5797 -93.9251 26.5797 -3893.27 GPRESSURE: 2226 -4345.52 -66.6765 -95.2881 -64.0571 -4450.31 27.095 -96.7059 25.8807 -3890.1 ENERGY: 2226 3184.0515 4038.6058 5606.8199 12.7324 -110316.8157 4715.4449 0.0000 0.0000 0.0000 -92759.1611 0.0000 -92759.1611 -92759.1611 0.0000 -4232.1699 -4228.6439 369451.9076 -4232.1699 -4228.6439 LINE MINIMIZER REDUCING GRADIENT FROM 7139.31 TO 7.13931 PRESSURE: 2227 -4350.67 -62.9169 -95.9556 -62.9169 -4455.52 26.6538 -95.9556 26.6538 -3903.01 GPRESSURE: 2227 -4349.19 -64.9869 -95.4299 -62.1794 -4451.25 26.2202 -96.2063 25.3723 -3897.17 ENERGY: 2227 3183.9525 4039.0634 5606.7142 12.7637 -110321.8184 4717.1262 0.0000 0.0000 0.0000 -92762.1984 0.0000 -92762.1984 -92762.1984 0.0000 -4236.3968 -4232.5358 369451.9076 -4236.3968 -4232.5358 PRESSURE: 2228 -4354.33 -60.1615 -98.0104 -60.1615 -4456.3 26.6782 -98.0104 26.6782 -3913.52 GPRESSURE: 2228 -4352.95 -63.2623 -95.5536 -60.2643 -4452.3 25.2993 -95.6899 24.8114 -3904.38 ENERGY: 2228 3185.3387 4040.0606 5606.6236 12.8052 -110326.9002 4718.9236 0.0000 0.0000 0.0000 -92763.1485 0.0000 -92763.1485 -92763.1485 0.0000 -4241.3844 -4236.5447 369451.9076 -4241.3844 -4236.5447 PRESSURE: 2229 -4363.86 -54.7256 -102.186 -54.7256 -4459.88 26.6854 -102.186 26.6854 -3936.54 GPRESSURE: 2229 -4360.74 -59.876 -95.7274 -56.4973 -4454.54 23.4114 -94.5755 23.6453 -3918.87 ENERGY: 2229 3192.5698 4043.6724 5606.4882 12.9191 -110337.0962 4722.8681 0.0000 0.0000 0.0000 -92758.5787 0.0000 -92758.5787 -92758.5787 0.0000 -4253.4257 -4244.7154 369451.9076 -4253.4257 -4244.7154 LINE MINIMIZER BRACKET: DX 0.000578545 0.00115709 DU -0.9501 4.56981 DUDX -3436.12 268.622 7682.61 PRESSURE: 2230 -4353.92 -60.4349 -97.7993 -60.4349 -4456.19 26.6696 -97.7993 26.6696 -3912.44 GPRESSURE: 2230 -4352.56 -63.4331 -95.5382 -60.4529 -4452.19 25.384 -95.7387 24.8624 -3903.67 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2230 3185.1332 4039.9366 5606.6320 12.8006 -110326.3891 4718.7386 0.0000 0.0000 0.0000 -92763.1481 0.0000 -92763.1481 -92763.1481 0.0000 -4240.8521 -4236.1397 369451.9076 -4240.8521 -4236.1397 LINE MINIMIZER BRACKET: DX 5.78545e-05 0.00115709 DU -0.000439716 4.56981 DUDX -101.951 268.622 7682.61 PRESSURE: 2231 -4354.13 -60.3011 -97.9154 -60.3011 -4456.24 26.6763 -97.9154 26.6763 -3912.99 GPRESSURE: 2231 -4352.76 -63.3519 -95.5541 -60.3627 -4452.24 25.3427 -95.7217 24.8386 -3904.03 ENERGY: 2231 3185.2369 4039.9996 5606.6277 12.8029 -110326.6482 4718.8335 0.0000 0.0000 0.0000 -92763.1476 0.0000 -92763.1476 -92763.1476 0.0000 -4241.1212 -4236.3442 369451.9076 -4241.1212 -4236.3442 LINE MINIMIZER BRACKET: DX 2.81313e-05 0.00115709 DU -0.000935489 4.56981 DUDX 88.4278 268.622 7682.61 PRESSURE: 2232 -4354.33 -60.1615 -98.0104 -60.1615 -4456.3 26.6782 -98.0104 26.6782 -3913.52 GPRESSURE: 2232 -4352.95 -63.2623 -95.5536 -60.2643 -4452.3 25.2993 -95.6899 24.8114 -3904.38 ENERGY: 2232 3185.3387 4040.0606 5606.6236 12.8052 -110326.9002 4718.9236 0.0000 0.0000 0.0000 -92763.1485 0.0000 -92763.1485 -92763.1485 0.0000 -4241.3844 -4236.5447 369451.9076 -4241.3844 -4236.5447 LINE MINIMIZER REDUCING GRADIENT FROM 6903.92 TO 6.90392 PRESSURE: 2233 -4355.1 -62.2339 -97.3574 -62.2339 -4456.6 25.489 -97.3574 25.489 -3915.85 GPRESSURE: 2233 -4351.47 -66.5758 -93.9857 -63.1808 -4452.15 24.3456 -93.7071 24.0183 -3904.33 ENERGY: 2233 3185.5398 4041.4073 5606.5694 12.7638 -110332.6740 4720.3742 0.0000 0.0000 0.0000 -92766.0194 0.0000 -92766.0194 -92766.0194 0.0000 -4242.5149 -4235.9824 369451.9076 -4242.5149 -4235.9824 PRESSURE: 2234 -4356.39 -64.2119 -96.76 -64.2119 -4457.39 24.3147 -96.76 24.3147 -3918.88 GPRESSURE: 2234 -4349.93 -69.7834 -92.4258 -65.9974 -4451.9 23.4033 -91.7394 23.2361 -3904.38 ENERGY: 2234 3186.9748 4043.1922 5606.5286 12.7322 -110338.4109 4721.9314 0.0000 0.0000 0.0000 -92767.0515 0.0000 -92767.0515 -92767.0515 0.0000 -4244.2213 -4235.4022 369451.9076 -4244.2213 -4235.4022 PRESSURE: 2235 -4360.88 -68.1581 -95.5316 -68.1581 -4460.87 21.8464 -95.5316 21.8464 -3926.93 GPRESSURE: 2235 -4346.99 -76.1692 -89.1484 -71.5943 -4451.5 21.3998 -87.6482 21.5455 -3904.69 ENERGY: 2235 3193.5527 4048.0757 5606.4872 12.6987 -110349.9641 4725.3680 0.0000 0.0000 0.0000 -92763.7818 0.0000 -92763.7818 -92763.7818 0.0000 -4249.5585 -4234.3915 369451.9076 -4249.5585 -4234.3915 LINE MINIMIZER BRACKET: DX 0.000541916 0.00108383 DU -1.03214 3.26978 DUDX -3609.38 -311.576 6294.37 PRESSURE: 2236 -4356.73 -64.6169 -96.6355 -64.6169 -4457.64 24.0739 -96.6355 24.0739 -3919.56 GPRESSURE: 2236 -4349.62 -70.4336 -92.1041 -66.5684 -4451.87 23.2099 -91.3363 23.0738 -3904.4 ENERGY: 2236 3187.4100 4043.6018 5606.5221 12.7271 -110339.5646 4722.2557 0.0000 0.0000 0.0000 -92767.0479 0.0000 -92767.0479 -92767.0479 0.0000 -4244.6429 -4235.2959 369451.9076 -4244.6429 -4235.2959 LINE MINIMIZER BRACKET: DX 0.000541916 0.000108383 DU -1.03214 0.0036638 DUDX -3609.38 -311.576 348.374 PRESSURE: 2237 -4356.55 -64.3938 -96.7089 -64.3938 -4457.5 24.1953 -96.7089 24.1953 -3919.19 GPRESSURE: 2237 -4349.79 -70.0758 -92.2863 -66.2546 -4451.89 23.3052 -91.5623 23.1524 -3904.4 ENERGY: 2237 3187.1650 4043.3748 5606.5256 12.7299 -110338.9370 4722.0772 0.0000 0.0000 0.0000 -92767.0645 0.0000 -92767.0645 -92767.0645 0.0000 -4244.4144 -4235.3598 369451.9076 -4244.4144 -4235.3598 LINE MINIMIZER BRACKET: DX 4.88875e-05 5.94956e-05 DU -0.0129662 0.01663 DUDX -311.576 -13.9359 348.374 PRESSURE: 2238 -4356.57 -64.4136 -96.7019 -64.4136 -4457.51 24.1836 -96.7019 24.1836 -3919.23 GPRESSURE: 2238 -4349.78 -70.1089 -92.2677 -66.2833 -4451.88 23.2962 -91.5402 23.1451 -3904.4 ENERGY: 2238 3187.1888 4043.3973 5606.5253 12.7296 -110339.0008 4722.0950 0.0000 0.0000 0.0000 -92767.0649 0.0000 -92767.0649 -92767.0649 0.0000 -4244.4380 -4235.3545 369451.9076 -4244.4380 -4235.3545 LINE MINIMIZER BRACKET: DX 5.94956e-06 5.3546e-05 DU -0.000373291 0.0170033 DUDX -13.9359 22.2917 348.374 PRESSURE: 2239 -4356.57 -64.4103 -96.7026 -64.4103 -4457.51 24.186 -96.7026 24.186 -3919.23 GPRESSURE: 2239 -4349.78 -70.1037 -92.2697 -66.2788 -4451.88 23.2984 -91.5428 23.1472 -3904.4 ENERGY: 2239 3187.1857 4043.3943 5606.5253 12.7296 -110338.9922 4722.0926 0.0000 0.0000 0.0000 -92767.0646 0.0000 -92767.0646 -92767.0646 0.0000 -4244.4347 -4235.3549 369451.9076 -4244.4347 -4235.3549 LINE MINIMIZER BRACKET: DX 7.79836e-07 5.3546e-05 DU -0.000261548 0.0170033 DUDX 17.5415 22.2917 348.374 PRESSURE: 2240 -4356.57 -64.4136 -96.7019 -64.4136 -4457.51 24.1836 -96.7019 24.1836 -3919.23 GPRESSURE: 2240 -4349.78 -70.1089 -92.2677 -66.2833 -4451.88 23.2962 -91.5401 23.1451 -3904.4 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2240 3187.1888 4043.3973 5606.5253 12.7296 -110339.0008 4722.0950 0.0000 0.0000 0.0000 -92767.0649 0.0000 -92767.0649 -92767.0649 0.0000 -4244.4380 -4235.3545 369451.9076 -4244.4380 -4235.3545 LINE MINIMIZER REDUCING GRADIENT FROM 6584.67 TO 6.58467 PRESSURE: 2241 -4349.28 -64.5443 -97.8819 -64.5443 -4449.56 23.8488 -97.8819 23.8488 -3908.57 GPRESSURE: 2241 -4344.45 -68.9995 -94.1365 -65.9514 -4447 23.486 -94.3408 23.493 -3898.46 ENERGY: 2241 3185.0260 4044.4540 5606.4920 12.6874 -110341.3802 4722.8280 0.0000 0.0000 0.0000 -92769.8929 0.0000 -92769.8929 -92769.8929 0.0000 -4235.8006 -4229.9685 369451.9076 -4235.8006 -4229.9685 PRESSURE: 2242 -4342.47 -64.6664 -99.0758 -64.6664 -4442.14 23.5781 -99.0758 23.5781 -3898.41 GPRESSURE: 2242 -4339.08 -67.864 -95.98 -65.5902 -4442.11 23.7451 -97.1146 23.8984 -3892.51 ENERGY: 2242 3183.9064 4045.8919 5606.4715 12.6581 -110343.7227 4723.6547 0.0000 0.0000 0.0000 -92771.1401 0.0000 -92771.1401 -92771.1401 0.0000 -4227.6700 -4224.5635 369451.9076 -4227.6700 -4224.5635 PRESSURE: 2243 -4330.68 -64.9969 -101.571 -64.9969 -4429.03 23.0514 -101.571 23.0514 -3879.85 GPRESSURE: 2243 -4328.6 -65.6245 -99.6643 -64.8901 -4432.43 24.2662 -102.655 24.7106 -3880.79 ENERGY: 2243 3184.7981 4049.9119 5606.4685 12.6380 -110348.5427 4725.5910 0.0000 0.0000 0.0000 -92769.1351 0.0000 -92769.1351 -92769.1351 0.0000 -4213.1852 -4213.9386 369451.9076 -4213.1852 -4213.9386 LINE MINIMIZER BRACKET: DX 0.000545976 0.00109195 DU -1.24724 2.00504 DUDX -3770.42 -955.119 4679.72 PRESSURE: 2244 -4340.23 -64.7267 -99.4946 -64.7267 -4439.73 23.459 -99.4946 23.459 -3895.08 GPRESSURE: 2244 -4337.21 -67.4909 -96.6121 -65.478 -4440.44 23.8064 -98.0665 24.0091 -3890.49 ENERGY: 2244 3183.7629 4046.4715 5606.4674 12.6510 -110344.5232 4723.9591 0.0000 0.0000 0.0000 -92771.2113 0.0000 -92771.2113 -92771.2113 0.0000 -4225.0120 -4222.7162 369451.9076 -4225.0120 -4222.7162 LINE MINIMIZER BRACKET: DX 0.000186819 0.000905132 DU -0.0711238 2.07616 DUDX -955.119 8.54172 4679.72 PRESSURE: 2245 -4340.46 -64.7203 -99.4447 -64.7203 -4439.96 23.4757 -99.4447 23.4757 -3895.41 GPRESSURE: 2245 -4337.41 -67.5279 -96.5409 -65.4886 -4440.61 23.805 -97.963 24.0029 -3890.7 ENERGY: 2245 3183.7718 4046.4115 5606.4677 12.6517 -110344.4459 4723.9282 0.0000 0.0000 0.0000 -92771.2151 0.0000 -92771.2151 -92771.2151 0.0000 -4225.2780 -4222.9040 369451.9076 -4225.2780 -4222.9040 LINE MINIMIZER BRACKET: DX 0.000168137 1.86819e-05 DU -0.0749688 0.00384492 DUDX -955.119 -87.7723 8.54172 PRESSURE: 2246 -4340.42 -64.7213 -99.4542 -64.7213 -4439.93 23.4743 -99.4542 23.4743 -3895.36 GPRESSURE: 2246 -4337.38 -67.5225 -96.5535 -65.4871 -4440.58 23.8062 -97.9804 24.0047 -3890.67 ENERGY: 2246 3183.7704 4046.4204 5606.4677 12.6516 -110344.4580 4723.9328 0.0000 0.0000 0.0000 -92771.2152 0.0000 -92771.2152 -92771.2152 0.0000 -4225.2388 -4222.8765 369451.9076 -4225.2388 -4222.8765 LINE MINIMIZER BRACKET: DX 2.79267e-06 1.58893e-05 DU -0.000101998 0.00394692 DUDX -87.7723 -73.3692 8.54172 PRESSURE: 2247 -4340.4 -64.7232 -99.4586 -64.7232 -4439.9 23.4714 -99.4586 23.4714 -3895.33 GPRESSURE: 2247 -4337.36 -67.5203 -96.5601 -65.4873 -4440.56 23.8052 -97.9901 24.0041 -3890.65 ENERGY: 2247 3183.7695 4046.4262 5606.4676 12.6515 -110344.4642 4723.9358 0.0000 0.0000 0.0000 -92771.2135 0.0000 -92771.2135 -92771.2135 0.0000 -4225.2116 -4222.8569 369451.9076 -4225.2116 -4222.8569 LINE MINIMIZER BRACKET: DX 2.79267e-06 1.81151e-06 DU -0.000101998 0.00164769 DUDX -87.7723 -73.3692 -64.0284 PRESSURE: 2248 -4340.42 -64.7213 -99.4542 -64.7213 -4439.93 23.4743 -99.4542 23.4743 -3895.36 GPRESSURE: 2248 -4337.38 -67.5225 -96.5535 -65.4871 -4440.58 23.8062 -97.9804 24.0047 -3890.67 ENERGY: 2248 3183.7704 4046.4204 5606.4677 12.6516 -110344.4580 4723.9328 0.0000 0.0000 0.0000 -92771.2152 0.0000 -92771.2152 -92771.2152 0.0000 -4225.2388 -4222.8765 369451.9076 -4225.2388 -4222.8765 LINE MINIMIZER REDUCING GRADIENT FROM 7591.75 TO 7.59175 PRESSURE: 2249 -4335.43 -63.3395 -97.4028 -63.3395 -4432.84 24.7594 -97.4028 24.7594 -3893.79 GPRESSURE: 2249 -4338.16 -65.2558 -95.1976 -64.3019 -4439.95 23.205 -97.5196 24.3337 -3895.8 ENERGY: 2249 3181.6059 4046.8291 5606.4337 12.6926 -110346.8217 4725.1463 0.0000 0.0000 0.0000 -92774.1141 0.0000 -92774.1141 -92774.1141 0.0000 -4220.6861 -4224.6393 369451.9076 -4220.6861 -4224.6393 PRESSURE: 2250 -4331.07 -62.0047 -95.3698 -62.0047 -4426.23 26.0317 -95.3698 26.0317 -3892.79 GPRESSURE: 2250 -4339.02 -63.0222 -93.8288 -63.1441 -4439.21 22.5936 -97.0475 24.6575 -3900.97 TIMING: 2250 CPU: 25.6947, 0.01092/step Wall: 25.6947, 0.01092/step, 0.00530831 hours remaining, 3768.484375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2250 3180.6321 4047.6891 5606.4139 12.7475 -110349.1412 4726.4584 0.0000 0.0000 0.0000 -92775.2002 0.0000 -92775.2002 -92775.2002 0.0000 -4216.6953 -4226.4007 369451.9076 -4216.6953 -4226.4007 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2250 WRITING COORDINATES TO DCD FILE AT STEP 2250 WRITING COORDINATES TO RESTART FILE AT STEP 2250 FINISHED WRITING RESTART COORDINATES The last position output (seq=2250) takes 0.008 seconds, 3768.484 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 2250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2251 -4324.11 -59.3149 -91.3815 -59.3149 -4414.91 28.5399 -91.3815 28.5399 -3892.8 GPRESSURE: 2251 -4340.76 -58.4912 -91.0929 -60.7606 -4437.93 21.3573 -96.0894 25.2946 -3911.67 ENERGY: 2251 3182.2569 4050.7643 5606.4167 12.8988 -110353.8451 4729.3810 0.0000 0.0000 0.0000 -92772.1274 0.0000 -92772.1274 -92772.1274 0.0000 -4210.6043 -4230.1232 369451.9076 -4210.6043 -4230.1232 LINE MINIMIZER BRACKET: DX 0.000493791 0.000987583 DU -1.0861 3.07281 DUDX -4025.26 -457.131 6685.88 PRESSURE: 2252 -4330.28 -61.7248 -94.9806 -61.7248 -4425.01 26.263 -94.9806 26.263 -3892.71 GPRESSURE: 2252 -4339.2 -62.5611 -93.5699 -62.8954 -4439.1 22.4469 -96.9665 24.6998 -3902.06 ENERGY: 2252 3180.5803 4047.9152 5606.4116 12.7601 -110349.6311 4726.7327 0.0000 0.0000 0.0000 -92775.2311 0.0000 -92775.2311 -92775.2311 0.0000 -4215.9973 -4226.7846 369451.9076 -4215.9973 -4226.7846 LINE MINIMIZER BRACKET: DX 9.87583e-05 0.000888824 DU -0.0309086 3.10372 DUDX -457.131 256.718 6685.88 PRESSURE: 2253 -4330.48 -61.7872 -95.0758 -61.7872 -4425.28 26.2054 -95.0758 26.2054 -3892.73 GPRESSURE: 2253 -4339.18 -62.6637 -93.6364 -62.9506 -4439.13 22.4753 -96.9926 24.685 -3901.82 ENERGY: 2253 3180.5878 4047.8627 5606.4121 12.7572 -110349.5300 4726.6705 0.0000 0.0000 0.0000 -92775.2396 0.0000 -92775.2396 -92775.2396 0.0000 -4216.1622 -4226.7079 369451.9076 -4216.1622 -4226.7079 LINE MINIMIZER BRACKET: DX 7.65067e-05 2.22516e-05 DU -0.0394108 0.00850218 DUDX -457.131 95.8638 256.718 PRESSURE: 2254 -4330.54 -61.8114 -95.107 -61.8114 -4425.38 26.1908 -95.107 26.1908 -3892.73 GPRESSURE: 2254 -4339.17 -62.7023 -93.6575 -62.9725 -4439.14 22.4898 -97 24.6853 -3901.73 ENERGY: 2254 3180.5910 4047.8449 5606.4122 12.7563 -110349.4949 4726.6492 0.0000 0.0000 0.0000 -92775.2413 0.0000 -92775.2413 -92775.2413 0.0000 -4216.2188 -4226.6809 369451.9076 -4216.2188 -4226.6809 LINE MINIMIZER BRACKET: DX 6.8856e-05 7.65067e-06 DU -0.0411399 0.00172913 DUDX -457.131 40.5629 95.8638 PRESSURE: 2255 -4330.59 -61.8291 -95.1312 -61.8291 -4425.46 26.1769 -95.1312 26.1769 -3892.73 GPRESSURE: 2255 -4339.15 -62.7325 -93.6725 -62.9884 -4439.15 22.5024 -97.0026 24.6846 -3901.65 ENERGY: 2255 3180.5940 4047.8289 5606.4124 12.7554 -110349.4579 4726.6300 0.0000 0.0000 0.0000 -92775.2372 0.0000 -92775.2372 -92775.2372 0.0000 -4216.2643 -4226.6514 369451.9076 -4216.2643 -4226.6514 LINE MINIMIZER BRACKET: DX 6.8856e-06 7.65067e-06 DU -0.00410726 0.00172913 DUDX -9.20642 40.5629 95.8638 PRESSURE: 2256 -4330.55 -61.8142 -95.1104 -61.8142 -4425.39 26.1882 -95.1104 26.1882 -3892.73 GPRESSURE: 2256 -4339.16 -62.7063 -93.6599 -62.975 -4439.15 22.49 -97.0012 24.684 -3901.73 ENERGY: 2256 3180.5913 4047.8433 5606.4123 12.7562 -110349.4922 4726.6473 0.0000 0.0000 0.0000 -92775.2420 0.0000 -92775.2420 -92775.2420 0.0000 -4216.2244 -4226.6790 369451.9076 -4216.2244 -4226.6790 LINE MINIMIZER BRACKET: DX 6.19704e-06 6.8856e-07 DU -0.00473486 0.0006276 DUDX -9.20642 35.5848 40.5629 PRESSURE: 2257 -4330.55 -61.8153 -95.1116 -61.8153 -4425.4 26.1865 -95.1116 26.1865 -3892.73 GPRESSURE: 2257 -4339.17 -62.7086 -93.6604 -62.9761 -4439.15 22.4906 -97.0003 24.6836 -3901.72 ENERGY: 2257 3180.5915 4047.8418 5606.4123 12.7561 -110349.4893 4726.6456 0.0000 0.0000 0.0000 -92775.2420 0.0000 -92775.2420 -92775.2420 0.0000 -4216.2289 -4226.6767 369451.9076 -4216.2289 -4226.6767 LINE MINIMIZER BRACKET: DX 5.57734e-06 6.19704e-07 DU -0.00476369 2.88326e-05 DUDX -9.20642 31.094 35.5848 PRESSURE: 2258 -4330.56 -61.8166 -95.1146 -61.8166 -4425.4 26.1857 -95.1146 26.1857 -3892.73 GPRESSURE: 2258 -4339.16 -62.7107 -93.6625 -62.9773 -4439.14 22.492 -97.0016 24.6837 -3901.71 ENERGY: 2258 3180.5918 4047.8405 5606.4123 12.7560 -110349.4849 4726.6440 0.0000 0.0000 0.0000 -92775.2403 0.0000 -92775.2403 -92775.2403 0.0000 -4216.2312 -4226.6730 369451.9076 -4216.2312 -4226.6730 LINE MINIMIZER BRACKET: DX 5.57734e-07 6.19704e-07 DU -0.00168498 2.88326e-05 DUDX 27.0658 31.094 35.5848 PRESSURE: 2259 -4330.55 -61.8153 -95.1116 -61.8153 -4425.4 26.1865 -95.1116 26.1865 -3892.73 GPRESSURE: 2259 -4339.17 -62.7086 -93.6604 -62.9761 -4439.15 22.4906 -97.0003 24.6836 -3901.72 ENERGY: 2259 3180.5915 4047.8418 5606.4123 12.7561 -110349.4892 4726.6456 0.0000 0.0000 0.0000 -92775.2420 0.0000 -92775.2420 -92775.2420 0.0000 -4216.2289 -4226.6767 369451.9076 -4216.2289 -4226.6767 LINE MINIMIZER REDUCING GRADIENT FROM 7657.9 TO 7.6579 PRESSURE: 2260 -4330.25 -64.2904 -95.0489 -64.2904 -4427.49 24.4764 -95.0489 24.4764 -3886.55 GPRESSURE: 2260 -4339.06 -63.8492 -93.4378 -64.3594 -4441.86 20.9247 -97.5162 23.5997 -3898.23 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2260 3180.9689 4047.5680 5606.3445 12.7811 -110353.3683 4727.6603 0.0000 0.0000 0.0000 -92778.0454 0.0000 -92778.0454 -92778.0454 0.0000 -4214.7623 -4226.3830 369451.9076 -4214.7623 -4226.3830 PRESSURE: 2261 -4330.53 -66.8151 -95.0603 -66.8151 -4430.22 22.7363 -95.0603 22.7363 -3880.96 GPRESSURE: 2261 -4338.95 -65.0113 -93.2519 -65.7569 -4444.66 19.3426 -98.0674 22.502 -3894.78 ENERGY: 2261 3182.5318 4047.7145 5606.2886 12.8128 -110357.2455 4728.7714 0.0000 0.0000 0.0000 -92779.1264 0.0000 -92779.1264 -92779.1264 0.0000 -4213.9039 -4226.1299 369451.9076 -4213.9039 -4226.1299 PRESSURE: 2262 -4333.08 -72.0069 -95.1051 -72.0069 -4437.38 19.0912 -95.1051 19.0912 -3871.53 GPRESSURE: 2262 -4339 -67.4171 -92.772 -68.6198 -4450.24 16.061 -99.0699 20.1661 -3887.93 ENERGY: 2262 3189.2151 4049.2700 5606.2120 12.8963 -110364.9824 4731.2853 0.0000 0.0000 0.0000 -92776.1036 0.0000 -92776.1036 -92776.1036 0.0000 -4213.9961 -4225.7225 369451.9076 -4213.9961 -4225.7225 LINE MINIMIZER BRACKET: DX 0.00047841 0.000956819 DU -1.08095 3.02274 DUDX -4079.6 -499.112 6669.87 PRESSURE: 2263 -4330.67 -67.3379 -95.0645 -67.3379 -4430.84 22.3707 -95.0645 22.3707 -3879.88 GPRESSURE: 2263 -4338.94 -65.2589 -93.2116 -66.0513 -4445.22 19.0113 -98.1755 22.2648 -3894.06 ENERGY: 2263 3182.9866 4047.7943 5606.2788 12.8199 -110358.0108 4729.0053 0.0000 0.0000 0.0000 -92779.1259 0.0000 -92779.1259 -92779.1259 0.0000 -4213.7947 -4226.0734 369451.9076 -4213.7947 -4226.0734 LINE MINIMIZER BRACKET: DX 0.00047841 9.56819e-05 DU -1.08095 0.000534099 DUDX -4079.6 -499.112 217.264 LINE MINIMIZER REDUCING GRADIENT FROM 7435.32 TO 7.43532 PRESSURE: 2264 -4335.27 -66.2492 -93.7575 -66.2492 -4432.95 21.6656 -93.7575 21.6656 -3883.22 GPRESSURE: 2264 -4338.21 -63.6932 -91.9551 -63.9683 -4441.69 19.3406 -98.1091 22.5543 -3892.92 ENERGY: 2264 3184.1022 4046.9841 5606.2114 12.8288 -110361.8600 4729.8100 0.0000 0.0000 0.0000 -92781.9234 0.0000 -92781.9234 -92781.9234 0.0000 -4217.1479 -4224.2758 369451.9076 -4217.1479 -4224.2758 PRESSURE: 2265 -4340.41 -65.173 -92.3767 -65.173 -4435.67 20.9651 -92.3767 20.9651 -3887.15 GPRESSURE: 2265 -4337.49 -62.1225 -90.5944 -61.8741 -4438.23 19.6864 -97.9342 22.8566 -3891.83 ENERGY: 2265 3186.0643 4046.5411 5606.1577 12.8454 -110365.7318 4730.7007 0.0000 0.0000 0.0000 -92783.4226 0.0000 -92783.4226 -92783.4226 0.0000 -4221.0757 -4222.5148 369451.9076 -4221.0757 -4222.5148 PRESSURE: 2266 -4352.38 -63.1259 -89.8102 -63.1259 -4442.72 19.6165 -89.8102 19.6165 -3896.65 GPRESSURE: 2266 -4336.09 -59.0277 -87.9755 -57.7258 -4431.29 20.4682 -97.6821 23.5385 -3889.71 ENERGY: 2266 3192.5306 4046.7578 5606.0908 12.9012 -110373.4779 4732.7426 0.0000 0.0000 0.0000 -92782.4548 0.0000 -92782.4548 -92782.4548 0.0000 -4230.5848 -4219.0300 369451.9076 -4230.5848 -4219.0300 LINE MINIMIZER BRACKET: DX 0.000468239 0.000936478 DU -1.49915 0.967717 DUDX -4641.06 -1844.65 3758.63 PRESSURE: 2267 -4343.98 -64.5255 -91.5521 -64.5255 -4437.67 20.5376 -91.5521 20.5376 -3889.92 GPRESSURE: 2267 -4337.01 -61.1483 -89.7635 -60.5613 -4435.98 19.9364 -97.865 23.0769 -3891.11 ENERGY: 2267 3187.7674 4046.4504 5606.1304 12.8600 -110368.1854 4731.3171 0.0000 0.0000 0.0000 -92783.6601 0.0000 -92783.6601 -92783.6601 0.0000 -4223.8535 -4221.3649 369451.9076 -4223.8535 -4221.3649 LINE MINIMIZER BRACKET: DX 0.000300116 0.000636362 DU -0.237565 1.20528 DUDX -1844.65 -50.598 3758.63 PRESSURE: 2268 -4344.76 -64.373 -91.3794 -64.373 -4438.16 20.4396 -91.3794 20.4396 -3890.58 GPRESSURE: 2268 -4336.9 -60.9247 -89.5897 -60.267 -4435.54 19.9833 -97.8512 23.116 -3891 ENERGY: 2268 3188.1732 4046.4506 5606.1253 12.8634 -110368.7320 4731.4524 0.0000 0.0000 0.0000 -92783.6670 0.0000 -92783.6670 -92783.6670 0.0000 -4224.4991 -4221.1475 369451.9076 -4224.4991 -4221.1475 LINE MINIMIZER BRACKET: DX 6.36362e-05 0.000572726 DU -0.00683287 1.21212 DUDX -50.598 329.88 3758.63 PRESSURE: 2269 -4344.46 -64.4309 -91.4451 -64.4309 -4437.97 20.4752 -91.4451 20.4752 -3890.34 GPRESSURE: 2269 -4336.94 -61.0093 -89.6548 -60.378 -4435.7 19.964 -97.8575 23.1006 -3891.05 ENERGY: 2269 3188.0183 4046.4498 5606.1272 12.8621 -110368.5282 4731.4012 0.0000 0.0000 0.0000 -92783.6696 0.0000 -92783.6696 -92783.6696 0.0000 -4224.2568 -4221.2323 369451.9076 -4224.2568 -4221.2323 LINE MINIMIZER BRACKET: DX 3.96315e-05 2.40047e-05 DU -0.00949741 0.00266454 DUDX -50.598 186.365 329.88 PRESSURE: 2270 -4344.37 -64.4504 -91.4647 -64.4504 -4437.91 20.4871 -91.4647 20.4871 -3890.26 GPRESSURE: 2270 -4336.97 -61.0381 -89.6751 -60.4172 -4435.77 19.956 -97.8549 23.0939 -3891.07 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2270 3187.9629 4046.4497 5606.1279 12.8616 -110368.4604 4731.3827 0.0000 0.0000 0.0000 -92783.6756 0.0000 -92783.6756 -92783.6756 0.0000 -4224.1758 -4221.2688 369451.9076 -4224.1758 -4221.2688 LINE MINIMIZER BRACKET: DX 3.09627e-05 8.66874e-06 DU -0.0154611 0.00596373 DUDX -50.598 134.549 186.365 PRESSURE: 2271 -4344.32 -64.4596 -91.4739 -64.4596 -4437.88 20.4884 -91.4739 20.4884 -3890.22 GPRESSURE: 2271 -4336.97 -61.0507 -89.6846 -60.4334 -4435.79 19.95 -97.8557 23.0879 -3891.08 ENERGY: 2271 3187.9420 4046.4497 5606.1282 12.8615 -110368.4308 4731.3758 0.0000 0.0000 0.0000 -92783.6738 0.0000 -92783.6738 -92783.6738 0.0000 -4224.1410 -4221.2787 369451.9076 -4224.1410 -4221.2787 LINE MINIMIZER BRACKET: DX 3.28604e-06 8.66874e-06 DU -0.00178202 0.00596373 DUDX 114.894 134.549 186.365 PRESSURE: 2272 -4344.37 -64.4504 -91.4647 -64.4504 -4437.91 20.4871 -91.4647 20.4871 -3890.26 GPRESSURE: 2272 -4336.97 -61.0381 -89.6751 -60.4172 -4435.77 19.956 -97.8549 23.0939 -3891.07 ENERGY: 2272 3187.9629 4046.4497 5606.1279 12.8616 -110368.4604 4731.3827 0.0000 0.0000 0.0000 -92783.6756 0.0000 -92783.6756 -92783.6756 0.0000 -4224.1758 -4221.2688 369451.9076 -4224.1758 -4221.2688 LINE MINIMIZER REDUCING GRADIENT FROM 6980.59 TO 6.98059 PRESSURE: 2273 -4341.51 -67.1641 -91.1689 -67.1641 -4443.13 21.4181 -91.1689 21.4181 -3891.72 GPRESSURE: 2273 -4335.55 -63.7769 -89.6906 -63.0019 -4439.4 19.9411 -97.8033 23.4531 -3892.87 ENERGY: 2273 3186.6698 4044.8685 5606.1274 12.8368 -110369.2328 4732.5350 0.0000 0.0000 0.0000 -92786.1954 0.0000 -92786.1954 -92786.1954 0.0000 -4225.4552 -4222.6054 369451.9076 -4225.4552 -4222.6054 PRESSURE: 2274 -4339.37 -69.9026 -90.8759 -69.9026 -4448.97 22.3587 -90.8759 22.3587 -3893.82 GPRESSURE: 2274 -4334.34 -66.5259 -89.6794 -65.5969 -4443.13 19.9394 -97.7315 23.8162 -3894.83 ENERGY: 2274 3186.3923 4043.6469 5606.1380 12.8194 -110370.1243 4733.7602 0.0000 0.0000 0.0000 -92787.3675 0.0000 -92787.3675 -92787.3675 0.0000 -4227.3895 -4224.0997 369451.9076 -4227.3895 -4224.0997 PRESSURE: 2275 -4336.67 -75.3229 -90.3481 -75.3229 -4462.1 24.2464 -90.3481 24.2464 -3899.58 GPRESSURE: 2275 -4331.94 -71.9267 -89.6439 -70.6897 -4450.52 19.9515 -97.5777 24.5641 -3898.89 ENERGY: 2275 3188.8816 4042.2833 5606.1928 12.8074 -110371.8483 4736.4324 0.0000 0.0000 0.0000 -92785.2509 0.0000 -92785.2509 -92785.2509 0.0000 -4232.7842 -4227.1125 369451.9076 -4232.7842 -4227.1125 LINE MINIMIZER BRACKET: DX 0.00047307 0.00094614 DU -1.17208 2.11655 DUDX -3907.68 -834.618 5313.89 PRESSURE: 2276 -4338.87 -70.6182 -90.8056 -70.6182 -4450.62 22.6098 -90.8056 22.6098 -3894.48 GPRESSURE: 2276 -4333.99 -67.2418 -89.6836 -66.2689 -4444.12 19.9361 -97.718 23.9133 -3895.37 ENERGY: 2276 3186.4923 4043.3771 5606.1428 12.8160 -110370.3522 4734.1058 0.0000 0.0000 0.0000 -92787.4181 0.0000 -92787.4181 -92787.4181 0.0000 -4227.9915 -4224.4945 369451.9076 -4227.9915 -4224.4945 LINE MINIMIZER BRACKET: DX 0.000128541 0.000817599 DU -0.0506479 2.1672 DUDX -834.618 0.544603 5313.89 LINE MINIMIZER REDUCING GRADIENT FROM 6741.85 TO 6.74185 PRESSURE: 2277 -4338.61 -70.0631 -89.451 -70.0631 -4448.58 21.4356 -89.451 21.4356 -3888.63 GPRESSURE: 2277 -4336.64 -66.8854 -88.7735 -65.6637 -4443.19 19.5948 -96.1081 23.1302 -3892.37 ENERGY: 2277 3185.3595 4041.6937 5606.1181 12.7362 -110370.7740 4734.9162 0.0000 0.0000 0.0000 -92789.9504 0.0000 -92789.9504 -92789.9504 0.0000 -4225.2728 -4224.0639 369451.9076 -4225.2728 -4224.0639 PRESSURE: 2278 -4338.85 -69.569 -88.167 -69.569 -4447.02 20.2122 -88.167 20.2122 -3883.28 GPRESSURE: 2278 -4339.3 -66.5773 -87.9132 -65.1122 -4442.27 19.208 -94.5522 22.301 -3889.44 ENERGY: 2278 3185.1209 4040.3628 5606.1038 12.6662 -110371.1935 4735.7891 0.0000 0.0000 0.0000 -92791.1506 0.0000 -92791.1506 -92791.1506 0.0000 -4223.0507 -4223.6724 369451.9076 -4223.0507 -4223.6724 PRESSURE: 2279 -4340.85 -68.5305 -85.6869 -68.5305 -4445.38 17.6589 -85.6869 17.6589 -3873.97 GPRESSURE: 2279 -4344.73 -65.8721 -86.2114 -63.92 -4440.57 18.3417 -91.4698 20.5522 -3883.61 ENERGY: 2279 3187.3267 4038.7582 5606.1071 12.5560 -110371.9961 4737.7248 0.0000 0.0000 0.0000 -92789.5234 0.0000 -92789.5234 -92789.5234 0.0000 -4220.0635 -4222.9695 369451.9076 -4220.0635 -4222.9695 LINE MINIMIZER BRACKET: DX 0.000470877 0.000941754 DU -1.20013 1.62721 DUDX -3944.31 -1146.28 4452.73 PRESSURE: 2280 -4339.13 -69.3588 -87.6378 -69.3588 -4446.52 19.7302 -87.6378 19.7302 -3881.23 GPRESSURE: 2280 -4340.42 -66.4396 -87.5467 -64.8754 -4441.91 19.062 -93.9094 21.9787 -3888.23 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2280 3185.2753 4039.9303 5606.1011 12.6411 -110371.3508 4736.1548 0.0000 0.0000 0.0000 -92791.2482 0.0000 -92791.2482 -92791.2482 0.0000 -4222.2930 -4223.5165 369451.9076 -4222.2930 -4223.5165 LINE MINIMIZER BRACKET: DX 0.000187799 0.000753955 DU -0.0976382 1.72484 DUDX -1146.28 -30.2339 4452.73 PRESSURE: 2281 -4339.25 -69.2932 -87.4307 -69.2932 -4446.35 19.5252 -87.4307 19.5252 -3880.45 GPRESSURE: 2281 -4340.85 -66.4018 -87.4045 -64.8 -4441.77 18.9914 -93.6572 21.8382 -3887.76 ENERGY: 2281 3185.3772 4039.7725 5606.1005 12.6315 -110371.4195 4736.3045 0.0000 0.0000 0.0000 -92791.2334 0.0000 -92791.2334 -92791.2334 0.0000 -4222.0170 -4223.4613 369451.9076 -4222.0170 -4223.4613 LINE MINIMIZER BRACKET: DX 0.000187799 7.53955e-05 DU -0.0976382 0.0148348 DUDX -1146.28 -30.2339 417.993 PRESSURE: 2282 -4339.13 -69.3509 -87.6117 -69.3509 -4446.5 19.708 -87.6117 19.708 -3881.15 GPRESSURE: 2282 -4340.46 -66.4346 -87.5271 -64.8666 -4441.89 19.0531 -93.879 21.9629 -3888.18 ENERGY: 2282 3185.2844 4039.9141 5606.1010 12.6401 -110371.3546 4736.1697 0.0000 0.0000 0.0000 -92791.2452 0.0000 -92791.2452 -92791.2452 0.0000 -4222.2617 -4223.5078 369451.9076 -4222.2617 -4223.5078 LINE MINIMIZER BRACKET: DX 0.000187799 7.53955e-06 DU -0.0976382 0.00301816 DUDX -1146.28 -30.2339 14.5893 PRESSURE: 2283 -4339.13 -69.3582 -87.6353 -69.3582 -4446.52 19.7281 -87.6353 19.7281 -3881.22 GPRESSURE: 2283 -4340.42 -66.4392 -87.5449 -64.8746 -4441.91 19.0612 -93.9064 21.9772 -3888.22 ENERGY: 2283 3185.2762 4039.9287 5606.1011 12.6410 -110371.3512 4736.1563 0.0000 0.0000 0.0000 -92791.2479 0.0000 -92791.2479 -92791.2479 0.0000 -4222.2899 -4223.5156 369451.9076 -4222.2899 -4223.5156 LINE MINIMIZER BRACKET: DX 0.000187799 7.53955e-07 DU -0.0976382 0.000336204 DUDX -1146.28 -30.2339 -25.7526 PRESSURE: 2284 -4339.13 -69.3588 -87.6378 -69.3588 -4446.52 19.7302 -87.6378 19.7302 -3881.23 GPRESSURE: 2284 -4340.42 -66.4396 -87.5468 -64.8754 -4441.91 19.062 -93.9094 21.9787 -3888.23 ENERGY: 2284 3185.2753 4039.9303 5606.1011 12.6411 -110371.3508 4736.1548 0.0000 0.0000 0.0000 -92791.2482 0.0000 -92791.2482 -92791.2482 0.0000 -4222.2930 -4223.5165 369451.9076 -4222.2930 -4223.5165 LINE MINIMIZER REDUCING GRADIENT FROM 7883.88 TO 7.88388 PRESSURE: 2285 -4343.42 -67.8314 -89.7095 -67.8314 -4448.2 20.2227 -89.7095 20.2227 -3888.81 GPRESSURE: 2285 -4341.42 -66.547 -89.3919 -64.1218 -4442 19.7147 -95.1875 22.5977 -3890.94 ENERGY: 2285 3185.8517 4039.0692 5606.0494 12.6032 -110374.6270 4737.1155 0.0000 0.0000 0.0000 -92793.9379 0.0000 -92793.9379 -92793.9379 0.0000 -4226.8107 -4224.7873 369451.9076 -4226.8107 -4224.7873 PRESSURE: 2286 -4348.32 -66.3111 -91.7663 -66.3111 -4450.45 20.765 -91.7663 20.765 -3896.99 GPRESSURE: 2286 -4342.5 -66.6432 -91.1882 -63.3589 -4442.13 20.4313 -96.4233 23.2683 -3893.73 ENERGY: 2286 3187.2398 4038.5608 5606.0096 12.5737 -110377.9433 4738.1442 0.0000 0.0000 0.0000 -92795.4152 0.0000 -92795.4152 -92795.4152 0.0000 -4231.9196 -4226.1218 369451.9076 -4231.9196 -4226.1218 PRESSURE: 2287 -4359.91 -63.3478 -95.8581 -63.3478 -4456.44 21.8493 -95.8581 21.8493 -3915.03 GPRESSURE: 2287 -4344.84 -66.8657 -94.6841 -61.8639 -4442.33 21.8851 -98.7928 24.6153 -3899.41 ENERGY: 2287 3192.4564 4038.6006 5605.9656 12.5399 -110384.5879 4740.4085 0.0000 0.0000 0.0000 -92794.6169 0.0000 -92794.6169 -92794.6169 0.0000 -4243.7952 -4228.8583 369451.9076 -4243.7952 -4228.8583 LINE MINIMIZER BRACKET: DX 0.000425651 0.000851303 DU -1.4773 0.798334 DUDX -4974.38 -2061.27 3778.09 PRESSURE: 2288 -4352.04 -65.2684 -93.1712 -65.2684 -4452.26 21.127 -93.1712 21.127 -3902.95 GPRESSURE: 2288 -4343.28 -66.705 -92.3996 -62.8276 -4442.18 20.9148 -97.2489 23.7169 -3895.69 ENERGY: 2288 3188.6652 4038.4157 5605.9891 12.5583 -110380.2232 4738.8910 0.0000 0.0000 0.0000 -92795.7039 0.0000 -92795.7039 -92795.7039 0.0000 -4235.7497 -4227.0491 369451.9076 -4235.7497 -4227.0491 LINE MINIMIZER BRACKET: DX 0.000292553 0.000558749 DU -0.288689 1.08702 DUDX -2061.27 -56.492 3778.09 PRESSURE: 2289 -4352.79 -65.0748 -93.4492 -65.0748 -4452.62 21.2014 -93.4492 21.2014 -3904.08 GPRESSURE: 2289 -4343.44 -66.7189 -92.6378 -62.7317 -4442.18 21.0131 -97.4141 23.8099 -3896.01 ENERGY: 2289 3188.9811 4038.4069 5605.9858 12.5558 -110380.6415 4739.0374 0.0000 0.0000 0.0000 -92795.6745 0.0000 -92795.6745 -92795.6745 0.0000 -4236.4927 -4227.2099 369451.9076 -4236.4927 -4227.2099 LINE MINIMIZER BRACKET: DX 0.000292553 5.58749e-05 DU -0.288689 0.0294781 DUDX -2061.27 -56.492 326.531 PRESSURE: 2290 -4352.12 -65.2448 -93.2037 -65.2448 -4452.29 21.1311 -93.2037 21.1311 -3903.07 GPRESSURE: 2290 -4343.3 -66.7029 -92.4282 -62.8136 -4442.18 20.9212 -97.2707 23.7225 -3895.73 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2290 3188.6962 4038.4146 5605.9888 12.5580 -110380.2693 4738.9056 0.0000 0.0000 0.0000 -92795.7062 0.0000 -92795.7062 -92795.7062 0.0000 -4235.8281 -4227.0697 369451.9076 -4235.8281 -4227.0697 LINE MINIMIZER BRACKET: DX 5.58749e-06 5.02874e-05 DU -0.00229961 0.0317777 DUDX -56.492 -18.1996 326.531 PRESSURE: 2291 -4352.18 -65.2269 -93.2323 -65.2269 -4452.32 21.1357 -93.2323 21.1357 -3903.17 GPRESSURE: 2291 -4343.31 -66.7036 -92.4531 -62.8047 -4442.17 20.9279 -97.2893 23.7288 -3895.75 ENERGY: 2291 3188.7242 4038.4136 5605.9884 12.5578 -110380.3008 4738.9187 0.0000 0.0000 0.0000 -92795.6981 0.0000 -92795.6981 -92795.6981 0.0000 -4235.8882 -4227.0778 369451.9076 -4235.8882 -4227.0778 LINE MINIMIZER BRACKET: DX 5.58749e-06 5.02874e-06 DU -0.00229961 0.00810964 DUDX -56.492 -18.1996 16.2789 PRESSURE: 2292 -4352.13 -65.243 -93.2068 -65.243 -4452.3 21.1322 -93.2068 21.1322 -3903.08 GPRESSURE: 2292 -4343.31 -66.703 -92.4309 -62.8127 -4442.18 20.9225 -97.2729 23.7237 -3895.73 ENERGY: 2292 3188.6990 4038.4145 5605.9887 12.5580 -110380.2737 4738.9069 0.0000 0.0000 0.0000 -92795.7067 0.0000 -92795.7067 -92795.7067 0.0000 -4235.8354 -4227.0718 369451.9076 -4235.8354 -4227.0718 LINE MINIMIZER BRACKET: DX 5.02874e-07 4.52587e-06 DU -0.00043019 0.00853983 DUDX -18.1996 -14.7538 16.2789 PRESSURE: 2293 -4352.13 -65.2414 -93.209 -65.2414 -4452.3 21.1327 -93.209 21.1327 -3903.09 GPRESSURE: 2293 -4343.31 -66.7031 -92.4328 -62.8119 -4442.18 20.9233 -97.2742 23.7244 -3895.73 ENERGY: 2293 3188.7015 4038.4144 5605.9887 12.5580 -110380.2773 4738.9081 0.0000 0.0000 0.0000 -92795.7067 0.0000 -92795.7067 -92795.7067 0.0000 -4235.8416 -4227.0733 369451.9076 -4235.8416 -4227.0733 LINE MINIMIZER BRACKET: DX 5.02874e-07 4.52587e-07 DU -0.00043019 1.39324e-05 DUDX -18.1996 -14.7538 -11.6513 PRESSURE: 2294 -4352.13 -65.243 -93.2068 -65.243 -4452.3 21.1322 -93.2068 21.1322 -3903.08 GPRESSURE: 2294 -4343.31 -66.703 -92.4309 -62.8127 -4442.18 20.9225 -97.2729 23.7237 -3895.73 ENERGY: 2294 3188.6990 4038.4145 5605.9887 12.5580 -110380.2737 4738.9069 0.0000 0.0000 0.0000 -92795.7067 0.0000 -92795.7067 -92795.7067 0.0000 -4235.8354 -4227.0718 369451.9076 -4235.8354 -4227.0718 LINE MINIMIZER REDUCING GRADIENT FROM 6907.05 TO 6.90705 PRESSURE: 2295 -4352.69 -65.6375 -94.9237 -65.6375 -4456.99 21.2817 -94.9237 21.2817 -3905.12 GPRESSURE: 2295 -4340.37 -66.4148 -92.1657 -62.7537 -4442.83 20.6986 -96.682 23.6979 -3893.91 ENERGY: 2295 3189.3408 4038.5825 5605.9776 12.5437 -110384.5512 4739.8910 0.0000 0.0000 0.0000 -92798.2156 0.0000 -92798.2156 -92798.2156 0.0000 -4238.2657 -4225.7043 369451.9076 -4238.2657 -4225.7043 PRESSURE: 2296 -4353.72 -66.1085 -96.6301 -66.1085 -4462.09 21.3465 -96.6301 21.3465 -3907.67 GPRESSURE: 2296 -4337.42 -66.1834 -91.8451 -62.752 -4443.41 20.3966 -96.0441 23.5809 -3892.12 ENERGY: 2296 3190.7191 4039.0646 5605.9750 12.5337 -110388.7960 4740.9329 0.0000 0.0000 0.0000 -92799.5708 0.0000 -92799.5708 -92799.5708 0.0000 -4241.1573 -4224.3162 369451.9076 -4241.1573 -4224.3162 PRESSURE: 2297 -4357.43 -66.9622 -100.33 -66.9622 -4473.96 21.3958 -100.33 21.3958 -3914.53 GPRESSURE: 2297 -4331.72 -65.5766 -91.3602 -62.5996 -4444.84 19.7318 -94.9228 23.2751 -3888.85 ENERGY: 2297 3195.6886 4040.9704 5605.9955 12.5266 -110397.4919 4743.1922 0.0000 0.0000 0.0000 -92799.1187 0.0000 -92799.1187 -92799.1187 0.0000 -4248.6407 -4221.8040 369451.9076 -4248.6407 -4221.8040 LINE MINIMIZER BRACKET: DX 0.000446398 0.000892797 DU -1.35525 0.452146 DUDX -4412.53 -1915.2 3089.86 PRESSURE: 2298 -4354.96 -66.4715 -98.0518 -66.4715 -4466.53 21.3756 -98.0518 21.3756 -3910.05 GPRESSURE: 2298 -4335.17 -65.9764 -91.6346 -62.7254 -4443.95 20.1414 -95.5813 23.4705 -3890.73 ENERGY: 2298 3192.3312 4039.6681 5605.9790 12.5288 -110392.2033 4741.7982 0.0000 0.0000 0.0000 -92799.8980 0.0000 -92799.8980 -92799.8980 0.0000 -4243.8472 -4223.2828 369451.9076 -4243.8472 -4223.2828 LINE MINIMIZER BRACKET: DX 0.000353043 0.000539754 DU -0.327172 0.779318 DUDX -1915.2 62.4102 3089.86 PRESSURE: 2299 -4354.82 -66.4423 -97.9037 -66.4423 -4466.08 21.3715 -97.9037 21.3715 -3909.78 GPRESSURE: 2299 -4335.39 -66.005 -91.6512 -62.7361 -4443.9 20.1661 -95.6225 23.4797 -3890.85 ENERGY: 2299 3192.1492 4039.5989 5605.9784 12.5292 -110391.8582 4741.7100 0.0000 0.0000 0.0000 -92799.8925 0.0000 -92799.8925 -92799.8925 0.0000 -4243.5597 -4223.3808 369451.9076 -4243.5597 -4223.3808 LINE MINIMIZER BRACKET: DX 3.53043e-05 0.000539754 DU -0.00544969 0.779318 DUDX -135.423 62.4102 3089.86 PRESSURE: 2300 -4354.94 -66.4733 -98.0318 -66.4733 -4466.47 21.3751 -98.0318 21.3751 -3910.01 GPRESSURE: 2300 -4335.2 -65.9867 -91.6384 -62.7327 -4443.95 20.1449 -95.5883 23.4721 -3890.75 TIMING: 2300 CPU: 26.2503, 0.0111117/step Wall: 26.2503, 0.0111117/step, 0.00524719 hours remaining, 3768.484375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2300 3192.3047 4039.6581 5605.9789 12.5289 -110392.1554 4741.7854 0.0000 0.0000 0.0000 -92799.8994 0.0000 -92799.8994 -92799.8994 0.0000 -4243.8075 -4223.2989 369451.9076 -4243.8075 -4223.2989 LINE MINIMIZER BRACKET: DX 3.02222e-05 5.08214e-06 DU -0.00690474 0.00145505 DUDX -135.423 33.9242 62.4102 PRESSURE: 2301 -4354.93 -66.4714 -98.0167 -66.4714 -4466.43 21.3727 -98.0167 21.3727 -3909.98 GPRESSURE: 2301 -4335.22 -65.9899 -91.6373 -62.7342 -4443.94 20.1451 -95.5895 23.4705 -3890.75 ENERGY: 2301 3192.2890 4039.6521 5605.9788 12.5289 -110392.1222 4741.7779 0.0000 0.0000 0.0000 -92799.8955 0.0000 -92799.8955 -92799.8955 0.0000 -4243.7790 -4223.3035 369451.9076 -4243.7790 -4223.3035 LINE MINIMIZER BRACKET: DX 3.02222e-06 5.08214e-06 DU -0.00393616 0.00145505 DUDX 16.9841 33.9242 62.4102 PRESSURE: 2302 -4354.94 -66.4733 -98.0318 -66.4733 -4466.47 21.3751 -98.0318 21.3751 -3910.01 GPRESSURE: 2302 -4335.2 -65.9867 -91.6384 -62.7327 -4443.95 20.1449 -95.5883 23.4721 -3890.75 ENERGY: 2302 3192.3047 4039.6581 5605.9789 12.5289 -110392.1555 4741.7854 0.0000 0.0000 0.0000 -92799.8995 0.0000 -92799.8995 -92799.8995 0.0000 -4243.8075 -4223.2989 369451.9076 -4243.8075 -4223.2989 LINE MINIMIZER REDUCING GRADIENT FROM 6817.84 TO 6.81784 PRESSURE: 2303 -4350.59 -64.9637 -97.1326 -64.9637 -4461.3 21.1429 -97.1326 21.1429 -3903.89 GPRESSURE: 2303 -4335.91 -64.2129 -91.4653 -61.4897 -4444.7 19.9066 -95.3978 22.859 -3891 ENERGY: 2303 3190.4967 4039.9705 5605.9751 12.5501 -110393.7555 4742.4142 0.0000 0.0000 0.0000 -92802.3489 0.0000 -92802.3489 -92802.3489 0.0000 -4238.5923 -4223.8733 369451.9076 -4238.5923 -4223.8733 PRESSURE: 2304 -4346.65 -63.4863 -96.1613 -63.4863 -4456.64 20.8483 -96.1613 20.8483 -3898.12 GPRESSURE: 2304 -4336.57 -62.4753 -91.1826 -60.2808 -4445.5 19.6046 -95.1068 22.1833 -3891.16 ENERGY: 2304 3189.4430 4040.6071 5605.9828 12.5804 -110395.2894 4743.0941 0.0000 0.0000 0.0000 -92803.5820 0.0000 -92803.5820 -92803.5820 0.0000 -4233.8012 -4224.4109 369451.9076 -4233.8012 -4224.4109 PRESSURE: 2305 -4340.26 -60.5931 -94.4402 -60.5931 -4448.71 20.3221 -94.4402 20.3221 -3888.16 GPRESSURE: 2305 -4338 -59.0711 -90.7416 -57.9178 -4447.11 19.0514 -94.6479 20.8868 -3891.69 ENERGY: 2305 3189.6020 4042.8501 5606.0323 12.6681 -110398.3693 4744.6096 0.0000 0.0000 0.0000 -92802.6072 0.0000 -92802.6072 -92802.6072 0.0000 -4225.7111 -4225.6023 369451.9076 -4225.7111 -4225.6023 LINE MINIMIZER BRACKET: DX 0.000435147 0.000870294 DU -1.23311 0.974821 DUDX -4190.96 -1562.74 3699.64 PRESSURE: 2306 -4344.61 -62.649 -95.6561 -62.649 -4454.1 20.6803 -95.6561 20.6803 -3894.97 GPRESSURE: 2306 -4337.01 -61.4884 -91.0642 -59.5986 -4445.92 19.4273 -94.9839 21.7897 -3891.26 ENERGY: 2306 3189.1772 4041.1271 5605.9925 12.6022 -110396.1730 4743.5140 0.0000 0.0000 0.0000 -92803.7600 0.0000 -92803.7600 -92803.7600 0.0000 -4231.2274 -4224.7294 369451.9076 -4231.2274 -4224.7294 LINE MINIMIZER BRACKET: DX 0.00025347 0.000616823 DU -0.177978 1.1528 DUDX -1562.74 -31.0385 3699.64 PRESSURE: 2307 -4344.16 -62.4456 -95.5377 -62.4456 -4453.51 20.6306 -95.5377 20.6306 -3894.26 GPRESSURE: 2307 -4337.13 -61.2482 -91.0386 -59.4317 -4446.03 19.375 -94.9576 21.6862 -3891.32 ENERGY: 2307 3189.1513 4041.2702 5605.9954 12.6080 -110396.4058 4743.6188 0.0000 0.0000 0.0000 -92803.7620 0.0000 -92803.7620 -92803.7620 0.0000 -4230.6450 -4224.8269 369451.9076 -4230.6450 -4224.8269 LINE MINIMIZER BRACKET: DX 6.16823e-05 0.000555141 DU -0.00208943 1.15489 DUDX -31.0385 341.854 3699.64 PRESSURE: 2308 -4344.38 -62.5334 -95.5904 -62.5334 -4453.78 20.6547 -95.5904 20.6547 -3894.59 GPRESSURE: 2308 -4337.08 -61.3526 -91.049 -59.5028 -4445.99 19.3997 -94.9689 21.7355 -3891.3 ENERGY: 2308 3189.1612 4041.2043 5605.9941 12.6053 -110396.3072 4743.5710 0.0000 0.0000 0.0000 -92803.7712 0.0000 -92803.7712 -92803.7712 0.0000 -4230.9164 -4224.7906 369451.9076 -4230.9164 -4224.7906 LINE MINIMIZER BRACKET: DX 3.36217e-05 2.80607e-05 DU -0.0112977 0.00920824 DUDX -31.0385 172.151 341.854 PRESSURE: 2309 -4344.42 -62.5527 -95.6035 -62.5527 -4453.84 20.6595 -95.6035 20.6595 -3894.67 GPRESSURE: 2309 -4337.07 -61.3751 -91.0536 -59.519 -4445.98 19.405 -94.9731 21.7447 -3891.31 ENERGY: 2309 3189.1636 4041.1911 5605.9938 12.6048 -110396.2902 4743.5613 0.0000 0.0000 0.0000 -92803.7756 0.0000 -92803.7756 -92803.7756 0.0000 -4230.9749 -4224.7862 369451.9076 -4230.9749 -4224.7862 LINE MINIMIZER BRACKET: DX 2.79268e-05 5.69489e-06 DU -0.015638 0.00434038 DUDX -31.0385 137.765 172.151 PRESSURE: 2310 -4344.45 -62.5601 -95.6105 -62.5601 -4453.87 20.6613 -95.6105 20.6613 -3894.7 GPRESSURE: 2310 -4337.07 -61.3839 -91.0568 -59.5248 -4445.97 19.407 -94.9759 21.7488 -3891.31 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2310 3189.1649 4041.1846 5605.9937 12.6045 -110396.2831 4743.5566 0.0000 0.0000 0.0000 -92803.7788 0.0000 -92803.7788 -92803.7788 0.0000 -4231.0048 -4224.7852 369451.9076 -4231.0048 -4224.7852 LINE MINIMIZER BRACKET: DX 2.51341e-05 2.79268e-06 DU -0.0188664 0.00322835 DUDX -31.0385 120.886 137.765 PRESSURE: 2311 -4344.47 -62.5704 -95.6169 -62.5704 -4453.89 20.6618 -95.6169 20.6618 -3894.73 GPRESSURE: 2311 -4337.07 -61.3958 -91.0592 -59.5336 -4445.97 19.4077 -94.9784 21.7519 -3891.3 ENERGY: 2311 3189.1660 4041.1788 5605.9935 12.6043 -110396.2749 4743.5523 0.0000 0.0000 0.0000 -92803.7800 0.0000 -92803.7800 -92803.7800 0.0000 -4231.0300 -4224.7826 369451.9076 -4231.0300 -4224.7826 LINE MINIMIZER BRACKET: DX 2.26207e-05 2.51341e-06 DU -0.020033 0.00116662 DUDX -31.0385 105.703 120.886 PRESSURE: 2312 -4344.48 -62.5801 -95.6171 -62.5801 -4453.91 20.6648 -95.6171 20.6648 -3894.75 GPRESSURE: 2312 -4337.07 -61.407 -91.0561 -59.5418 -4445.97 19.4109 -94.9755 21.7567 -3891.3 ENERGY: 2312 3189.1670 4041.1736 5605.9934 12.6041 -110396.2640 4743.5485 0.0000 0.0000 0.0000 -92803.7774 0.0000 -92803.7774 -92803.7774 0.0000 -4231.0489 -4224.7765 369451.9076 -4231.0489 -4224.7765 LINE MINIMIZER BRACKET: DX 2.26207e-06 2.51341e-06 DU -0.00259708 0.00116662 DUDX 92.006 105.703 120.886 PRESSURE: 2313 -4344.47 -62.5704 -95.6169 -62.5704 -4453.89 20.6618 -95.6169 20.6618 -3894.73 GPRESSURE: 2313 -4337.07 -61.3958 -91.0592 -59.5336 -4445.97 19.4077 -94.9784 21.7519 -3891.3 ENERGY: 2313 3189.1660 4041.1788 5605.9935 12.6043 -110396.2749 4743.5523 0.0000 0.0000 0.0000 -92803.7800 0.0000 -92803.7800 -92803.7800 0.0000 -4231.0300 -4224.7826 369451.9076 -4231.0300 -4224.7826 LINE MINIMIZER REDUCING GRADIENT FROM 7506.58 TO 7.50658 PRESSURE: 2314 -4333.69 -62.9512 -95.8906 -62.9512 -4443.7 20.5925 -95.8906 20.5925 -3888.16 GPRESSURE: 2314 -4333.02 -61.6489 -92.2661 -59.7492 -4443.18 19.4128 -96.0288 21.5039 -3891.07 ENERGY: 2314 3186.8329 4041.7238 5605.9635 12.6578 -110397.5323 4744.1572 0.0000 0.0000 0.0000 -92806.1972 0.0000 -92806.1972 -92806.1972 0.0000 -4221.8521 -4222.4221 369451.9076 -4221.8521 -4222.4221 PRESSURE: 2315 -4323.53 -63.3034 -96.1321 -63.3034 -4434.04 20.6461 -96.1321 20.6461 -3882.06 GPRESSURE: 2315 -4329.07 -61.8649 -93.4218 -59.9243 -4440.44 19.5445 -97.0357 21.3823 -3890.82 ENERGY: 2315 3185.2770 4042.6092 5605.9473 12.7221 -110398.7931 4744.8131 0.0000 0.0000 0.0000 -92807.4245 0.0000 -92807.4245 -92807.4245 0.0000 -4213.2107 -4220.1118 369451.9076 -4213.2107 -4220.1118 PRESSURE: 2316 -4304.86 -63.9982 -96.7701 -63.9982 -4416.32 20.6529 -96.7701 20.6529 -3871.63 GPRESSURE: 2316 -4321.35 -62.2673 -95.8232 -60.2466 -4435.12 19.7248 -99.1434 21.0299 -3890.63 ENERGY: 2316 3184.4973 4045.4020 5605.9559 12.8833 -110401.3881 4746.2802 0.0000 0.0000 0.0000 -92806.3695 0.0000 -92806.3695 -92806.3695 0.0000 -4197.6024 -4215.6966 369451.9076 -4197.6024 -4215.6966 LINE MINIMIZER BRACKET: DX 0.00040455 0.000809101 DU -1.22729 1.055 DUDX -4576.98 -1645.16 4226.26 PRESSURE: 2317 -4318.16 -63.4827 -96.2891 -63.4827 -4428.91 20.651 -96.2891 20.651 -3878.94 GPRESSURE: 2317 -4326.95 -61.9654 -94.0791 -60 -4438.96 19.5935 -97.6107 21.2879 -3890.75 ENERGY: 2317 3184.7468 4043.2511 5605.9441 12.7626 -110399.5440 4745.2014 0.0000 0.0000 0.0000 -92807.6380 0.0000 -92807.6380 -92807.6380 0.0000 -4208.6714 -4218.8907 369451.9076 -4208.6714 -4218.8907 LINE MINIMIZER BRACKET: DX 0.000225681 0.00058342 DU -0.213515 1.26851 DUDX -1645.16 -8.61045 4226.26 PRESSURE: 2318 -4316.76 -63.5269 -96.3349 -63.5269 -4427.61 20.652 -96.3349 20.652 -3878.19 GPRESSURE: 2318 -4326.36 -61.9895 -94.2544 -60.0174 -4438.59 19.6067 -97.763 21.2639 -3890.77 ENERGY: 2318 3184.6491 4043.4342 5605.9440 12.7737 -110399.7330 4745.3044 0.0000 0.0000 0.0000 -92807.6275 0.0000 -92807.6275 -92807.6275 0.0000 -4207.5195 -4218.5726 369451.9076 -4207.5195 -4218.5726 LINE MINIMIZER BRACKET: DX 0.000225681 5.8342e-05 DU -0.213515 0.0104664 DUDX -1645.16 -8.61045 414.582 PRESSURE: 2319 -4318.02 -63.4905 -96.2953 -63.4905 -4428.78 20.6549 -96.2953 20.6549 -3878.87 GPRESSURE: 2319 -4326.89 -61.9713 -94.0982 -60.0042 -4438.93 19.5986 -97.6274 21.289 -3890.76 ENERGY: 2319 3184.7363 4043.2691 5605.9441 12.7637 -110399.5646 4745.2116 0.0000 0.0000 0.0000 -92807.6397 0.0000 -92807.6397 -92807.6397 0.0000 -4208.5575 -4218.8608 369451.9076 -4208.5575 -4218.8608 LINE MINIMIZER BRACKET: DX 5.8342e-06 5.25078e-05 DU -0.00171842 0.0121848 DUDX -8.61045 33.7131 414.582 PRESSURE: 2320 -4318.03 -63.4906 -96.2939 -63.4906 -4428.79 20.6534 -96.2939 20.6534 -3878.88 GPRESSURE: 2320 -4326.9 -61.9716 -94.0955 -60.0047 -4438.93 19.597 -97.6247 21.2878 -3890.76 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2320 3184.7374 4043.2673 5605.9441 12.7636 -110399.5616 4745.2106 0.0000 0.0000 0.0000 -92807.6386 0.0000 -92807.6386 -92807.6386 0.0000 -4208.5679 -4218.8628 369451.9076 -4208.5679 -4218.8628 LINE MINIMIZER BRACKET: DX 5.8342e-07 5.25078e-05 DU -0.0011066 0.0121848 DUDX 29.4869 33.7131 414.582 PRESSURE: 2321 -4318.02 -63.4905 -96.2953 -63.4905 -4428.78 20.6549 -96.2953 20.6549 -3878.87 GPRESSURE: 2321 -4326.89 -61.9713 -94.0982 -60.0042 -4438.93 19.5986 -97.6274 21.289 -3890.76 ENERGY: 2321 3184.7363 4043.2691 5605.9441 12.7637 -110399.5646 4745.2116 0.0000 0.0000 0.0000 -92807.6397 0.0000 -92807.6397 -92807.6397 0.0000 -4208.5575 -4218.8608 369451.9076 -4208.5575 -4218.8608 LINE MINIMIZER REDUCING GRADIENT FROM 6776.56 TO 6.77656 PRESSURE: 2322 -4319.63 -61.4005 -97.3526 -61.4005 -4427.08 21.6885 -97.3526 21.6885 -3879.03 GPRESSURE: 2322 -4329.32 -60.6054 -95.0173 -58.8059 -4436.95 20.533 -98.0208 21.6289 -3889.54 ENERGY: 2322 3184.6030 4044.1318 5605.8870 12.7655 -110403.3870 4746.0523 0.0000 0.0000 0.0000 -92809.9474 0.0000 -92809.9474 -92809.9474 0.0000 -4208.5817 -4218.6000 369451.9076 -4208.5817 -4218.6000 PRESSURE: 2323 -4321.69 -59.3507 -98.3997 -59.3507 -4425.84 22.6833 -98.3997 22.6833 -3879.7 GPRESSURE: 2323 -4331.75 -59.2657 -95.9016 -57.6335 -4435 21.4336 -98.3912 21.9282 -3888.38 ENERGY: 2323 3185.1893 4045.2692 5605.8407 12.7716 -110407.2062 4746.9337 0.0000 0.0000 0.0000 -92811.2018 0.0000 -92811.2018 -92811.2018 0.0000 -4209.0768 -4218.3766 369451.9076 -4209.0768 -4218.3766 PRESSURE: 2324 -4327.34 -55.3234 -100.526 -55.3234 -4424.83 24.7378 -100.526 24.7378 -3882.51 GPRESSURE: 2324 -4336.83 -56.6231 -97.6358 -55.3228 -4431.31 23.2992 -99.0915 22.5992 -3886.23 ENERGY: 2324 3188.5225 4048.3686 5605.7807 12.7968 -110414.9130 4748.8199 0.0000 0.0000 0.0000 -92810.6245 0.0000 -92810.6245 -92810.6245 0.0000 -4211.5602 -4218.1257 369451.9076 -4211.5602 -4218.1257 LINE MINIMIZER BRACKET: DX 0.000420917 0.000841834 DU -1.25441 0.577271 DUDX -4303.77 -1828.4 3131.09 PRESSURE: 2325 -4323.51 -57.8523 -99.1963 -57.8523 -4425.26 23.4277 -99.1963 23.4277 -3880.45 GPRESSURE: 2325 -4333.57 -58.2796 -96.5654 -56.7662 -4433.64 22.1082 -98.679 22.1721 -3887.53 ENERGY: 2325 3186.0678 4046.2689 5605.8138 12.7787 -110409.9900 4747.6004 0.0000 0.0000 0.0000 -92811.4603 0.0000 -92811.4603 -92811.4603 0.0000 -4209.7410 -4218.2465 369451.9076 -4209.7410 -4218.2465 LINE MINIMIZER BRACKET: DX 0.000306111 0.000535722 DU -0.258487 0.835758 DUDX -1828.4 -26.6829 3131.09 PRESSURE: 2326 -4323.89 -57.5931 -99.3217 -57.5931 -4425.19 23.5408 -99.3217 23.5408 -3880.61 GPRESSURE: 2326 -4333.92 -58.1098 -96.6663 -56.616 -4433.4 22.2098 -98.7152 22.1954 -3887.39 ENERGY: 2326 3186.2607 4046.4589 5605.8097 12.7802 -110410.4887 4747.7193 0.0000 0.0000 0.0000 -92811.4598 0.0000 -92811.4598 -92811.4598 0.0000 -4209.8951 -4218.2376 369451.9076 -4209.8951 -4218.2376 LINE MINIMIZER BRACKET: DX 0.000306111 5.35722e-05 DU -0.258487 0.000403903 DUDX -1828.4 -26.6829 288.75 PRESSURE: 2327 -4323.66 -57.7461 -99.2345 -57.7461 -4425.22 23.472 -99.2345 23.472 -3880.5 GPRESSURE: 2327 -4333.71 -58.2085 -96.5938 -56.7025 -4433.54 22.148 -98.6821 22.1808 -3887.47 ENERGY: 2327 3186.1416 4046.3424 5605.8122 12.7793 -110410.1795 4747.6467 0.0000 0.0000 0.0000 -92811.4572 0.0000 -92811.4572 -92811.4572 0.0000 -4209.7951 -4218.2372 369451.9076 -4209.7951 -4218.2372 LINE MINIMIZER BRACKET: DX 0.000306111 2.0885e-05 DU -0.258487 0.00303097 DUDX -1828.4 -26.6829 96.2605 PRESSURE: 2328 -4323.53 -57.8404 -99.198 -57.8404 -4425.26 23.4295 -99.198 23.4295 -3880.44 GPRESSURE: 2328 -4333.59 -58.2712 -96.5661 -56.7587 -4433.63 22.1097 -98.6773 22.1705 -3887.51 ENERGY: 2328 3186.0751 4046.2763 5605.8137 12.7788 -110410.0077 4747.6050 0.0000 0.0000 0.0000 -92811.4588 0.0000 -92811.4588 -92811.4588 0.0000 -4209.7451 -4218.2443 369451.9076 -4209.7451 -4218.2443 LINE MINIMIZER BRACKET: DX 0.000306111 2.0885e-06 DU -0.258487 0.00143778 DUDX -1828.4 -26.6829 -14.3945 PRESSURE: 2329 -4323.51 -57.8523 -99.1963 -57.8523 -4425.26 23.4277 -99.1963 23.4277 -3880.45 GPRESSURE: 2329 -4333.57 -58.2796 -96.5654 -56.7662 -4433.64 22.1082 -98.679 22.1721 -3887.53 ENERGY: 2329 3186.0678 4046.2689 5605.8138 12.7787 -110409.9900 4747.6004 0.0000 0.0000 0.0000 -92811.4603 0.0000 -92811.4603 -92811.4603 0.0000 -4209.7410 -4218.2465 369451.9076 -4209.7410 -4218.2465 LINE MINIMIZER REDUCING GRADIENT FROM 6988.85 TO 6.98885 PRESSURE: 2330 -4325.79 -59.0468 -98.6376 -59.0468 -4429.08 22.7873 -98.6376 22.7873 -3884.99 GPRESSURE: 2330 -4332.36 -59.9857 -96.317 -58.1472 -4434.18 23.2821 -97.5558 22.8071 -3888.39 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2330 3186.5362 4046.7100 5605.7606 12.7372 -110414.1115 4748.5462 0.0000 0.0000 0.0000 -92813.8212 0.0000 -92813.8212 -92813.8212 0.0000 -4213.2901 -4218.3074 369451.9076 -4213.2901 -4218.3074 PRESSURE: 2331 -4328.54 -60.1685 -98.0748 -60.1685 -4433.4 22.0894 -98.0748 22.0894 -3890.04 GPRESSURE: 2331 -4331.16 -61.6141 -96.0443 -59.4553 -4434.79 24.393 -96.4026 23.3748 -3889.32 ENERGY: 2331 3187.7084 4047.4135 5605.7176 12.7027 -110418.2473 4749.5306 0.0000 0.0000 0.0000 -92815.1746 0.0000 -92815.1746 -92815.1746 0.0000 -4217.3283 -4218.4223 369451.9076 -4217.3283 -4218.4223 PRESSURE: 2332 -4335.34 -62.4662 -97.0831 -62.4662 -4443.27 20.7348 -97.0831 20.7348 -3901.6 GPRESSURE: 2332 -4328.72 -64.9048 -95.5567 -62.1064 -4435.97 26.64 -94.1705 24.5283 -3891.33 ENERGY: 2332 3192.1662 4049.6071 5605.6618 12.6544 -110426.4332 4751.6162 0.0000 0.0000 0.0000 -92814.7274 0.0000 -92814.7274 -92814.7274 0.0000 -4226.7365 -4218.6767 369451.9076 -4226.7365 -4218.6767 LINE MINIMIZER BRACKET: DX 0.000406051 0.000812102 DU -1.35347 0.447223 DUDX -4497.23 -2003.73 2990.57 PRESSURE: 2333 -4330.97 -61.0516 -97.6772 -61.0516 -4437.06 21.5809 -97.6772 21.5809 -3894.32 GPRESSURE: 2333 -4330.18 -62.8884 -95.8591 -60.4812 -4435.24 25.2969 -95.5293 23.8545 -3890.07 ENERGY: 2333 3189.1207 4048.1488 5605.6908 12.6804 -110421.4498 4750.3299 0.0000 0.0000 0.0000 -92815.4791 0.0000 -92815.4791 -92815.4791 0.0000 -4220.7839 -4218.4958 369451.9076 -4220.7839 -4218.4958 LINE MINIMIZER BRACKET: DX 0.000318512 0.00049359 DU -0.304471 0.751694 DUDX -2003.73 -46.4687 2990.57 PRESSURE: 2334 -4331.4 -61.1715 -97.6225 -61.1715 -4437.66 21.5097 -97.6225 21.5097 -3895.01 GPRESSURE: 2334 -4330.05 -63.0682 -95.8348 -60.6217 -4435.32 25.4462 -95.399 23.9368 -3890.19 ENERGY: 2334 3189.3784 4048.2772 5605.6873 12.6774 -110421.9545 4750.4559 0.0000 0.0000 0.0000 -92815.4783 0.0000 -92815.4783 -92815.4783 0.0000 -4221.3542 -4218.5170 369451.9076 -4221.3542 -4218.5170 LINE MINIMIZER BRACKET: DX 0.000318512 4.9359e-05 DU -0.304471 0.00080824 DUDX -2003.73 -46.4687 257.011 PRESSURE: 2335 -4331.12 -61.0959 -97.6468 -61.0959 -4437.26 21.5499 -97.6468 21.5499 -3894.57 GPRESSURE: 2335 -4330.12 -62.9553 -95.8393 -60.5325 -4435.25 25.3471 -95.4713 23.8802 -3890.11 ENERGY: 2335 3189.2147 4048.1959 5605.6895 12.6793 -110421.6268 4750.3764 0.0000 0.0000 0.0000 -92815.4710 0.0000 -92815.4710 -92815.4710 0.0000 -4220.9840 -4218.4936 369451.9076 -4220.9840 -4218.4936 LINE MINIMIZER BRACKET: DX 0.000318512 1.82489e-05 DU -0.304471 0.00810227 DUDX -2003.73 -46.4687 65.742 PRESSURE: 2336 -4330.99 -61.0566 -97.669 -61.0566 -4437.07 21.5801 -97.669 21.5801 -3894.35 GPRESSURE: 2336 -4330.18 -62.8957 -95.8523 -60.4869 -4435.23 25.3041 -95.5185 23.8595 -3890.08 ENERGY: 2336 3189.1300 4048.1535 5605.6907 12.6803 -110421.4689 4750.3345 0.0000 0.0000 0.0000 -92815.4797 0.0000 -92815.4797 -92815.4797 0.0000 -4220.8053 -4218.4971 369451.9076 -4220.8053 -4218.4971 LINE MINIMIZER BRACKET: DX 1.82489e-06 1.6424e-05 DU -0.000628685 0.00873096 DUDX -46.4687 -35.2455 65.742 PRESSURE: 2337 -4331 -61.063 -97.6668 -61.063 -4437.09 21.575 -97.6668 21.575 -3894.37 GPRESSURE: 2337 -4330.17 -62.9041 -95.8507 -60.4943 -4435.23 25.3059 -95.5137 23.8596 -3890.08 ENERGY: 2337 3189.1385 4048.1577 5605.6906 12.6802 -110421.4812 4750.3387 0.0000 0.0000 0.0000 -92815.4754 0.0000 -92815.4754 -92815.4754 0.0000 -4220.8194 -4218.4932 369451.9076 -4220.8194 -4218.4932 LINE MINIMIZER BRACKET: DX 1.82489e-06 1.6424e-06 DU -0.000628685 0.00429934 DUDX -46.4687 -35.2455 -25.149 PRESSURE: 2338 -4330.99 -61.0566 -97.669 -61.0566 -4437.07 21.5801 -97.669 21.5801 -3894.35 GPRESSURE: 2338 -4330.18 -62.8957 -95.8523 -60.4869 -4435.23 25.3041 -95.5185 23.8595 -3890.08 ENERGY: 2338 3189.1300 4048.1535 5605.6907 12.6803 -110421.4689 4750.3345 0.0000 0.0000 0.0000 -92815.4797 0.0000 -92815.4797 -92815.4797 0.0000 -4220.8053 -4218.4971 369451.9076 -4220.8053 -4218.4971 LINE MINIMIZER REDUCING GRADIENT FROM 7216.87 TO 7.21687 PRESSURE: 2339 -4332.15 -58.6773 -97.3456 -58.6773 -4438.11 21.0754 -97.3456 21.0754 -3893.52 GPRESSURE: 2339 -4331.31 -61.2367 -96.2887 -58.1711 -4437.83 24.8394 -95.7372 23.0167 -3890.15 ENERGY: 2339 3188.2712 4047.3692 5605.6416 12.6401 -110422.6116 4750.8565 0.0000 0.0000 0.0000 -92817.8330 0.0000 -92817.8330 -92817.8330 0.0000 -4221.2619 -4219.7632 369451.9076 -4221.2619 -4219.7632 PRESSURE: 2340 -4333.87 -56.3169 -97.0588 -56.3169 -4439.63 20.5616 -97.0588 20.5616 -3893.11 GPRESSURE: 2340 -4332.55 -59.5835 -96.7552 -55.8618 -4440.49 24.3589 -95.9935 22.1648 -3890.17 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2340 3188.0178 4046.8248 5605.6002 12.6075 -110423.7681 4751.4184 0.0000 0.0000 0.0000 -92819.2995 0.0000 -92819.2995 -92819.2995 0.0000 -4222.2000 -4221.0688 369451.9076 -4222.2000 -4221.0688 PRESSURE: 2341 -4338.46 -51.6089 -96.4098 -51.6089 -4444.02 19.5951 -96.4098 19.5951 -3893.84 GPRESSURE: 2341 -4334.83 -56.2708 -97.6002 -51.2356 -4445.84 23.4548 -96.4103 20.5186 -3890.46 ENERGY: 2341 3189.3274 4046.4550 5605.5402 12.5656 -110426.0465 4752.6633 0.0000 0.0000 0.0000 -92819.4950 0.0000 -92819.4950 -92819.4950 0.0000 -4225.4396 -4223.7103 369451.9076 -4225.4396 -4223.7103 PRESSURE: 2342 -4353.77 -42.1512 -95.0523 -42.1512 -4458.75 17.6763 -95.0523 17.6763 -3901.34 GPRESSURE: 2342 -4340.21 -49.5071 -99.1201 -41.8699 -4457.3 21.6613 -97.1174 17.232 -3891.63 ENERGY: 2342 3199.2230 4048.5908 5605.5116 12.5742 -110431.0285 4755.6497 0.0000 0.0000 0.0000 -92809.4791 0.0000 -92809.4791 -92809.4791 0.0000 -4237.9547 -4229.7147 369451.9076 -4237.9547 -4229.7147 LINE MINIMIZER BRACKET: DX 0.000785338 0.00157068 DU -0.195509 10.0158 DUDX -2682.52 1855.01 10960.2 PRESSURE: 2343 -4336.23 -53.6575 -96.7081 -53.6575 -4441.9 20.0137 -96.7081 20.0137 -3893.29 GPRESSURE: 2343 -4333.85 -57.7102 -97.2421 -53.2515 -4443.51 23.845 -96.2374 21.2393 -3890.33 ENERGY: 2343 3188.4515 4046.4998 5605.5629 12.5803 -110425.0691 4752.0945 0.0000 0.0000 0.0000 -92819.8801 0.0000 -92819.8801 -92819.8801 0.0000 -4223.8099 -4222.5641 369451.9076 -4223.8099 -4222.5641 LINE MINIMIZER BRACKET: DX 0.000439131 0.000346207 DU -0.580627 0.385118 DUDX -2682.52 -146.044 1855.01 PRESSURE: 2344 -4336.43 -53.4477 -96.6705 -53.4477 -4442.09 19.974 -96.6705 19.974 -3893.33 GPRESSURE: 2344 -4333.93 -57.5618 -97.2714 -53.0439 -4443.74 23.8086 -96.2472 21.1698 -3890.34 ENERGY: 2344 3188.5179 4046.4870 5605.5603 12.5786 -110425.1621 4752.1499 0.0000 0.0000 0.0000 -92819.8684 0.0000 -92819.8684 -92819.8684 0.0000 -4223.9515 -4222.6730 369451.9076 -4223.9515 -4222.6730 LINE MINIMIZER BRACKET: DX 0.000439131 3.46207e-05 DU -0.580627 0.0117189 DUDX -2682.52 -146.044 53.9881 PRESSURE: 2345 -4336.26 -53.6218 -96.7 -53.6218 -4441.92 20.0083 -96.7 20.0083 -3893.3 GPRESSURE: 2345 -4333.86 -57.6839 -97.2441 -53.2164 -4443.53 23.8404 -96.2366 21.2292 -3890.33 ENERGY: 2345 3188.4613 4046.4978 5605.5625 12.5800 -110425.0759 4752.1028 0.0000 0.0000 0.0000 -92819.8715 0.0000 -92819.8715 -92819.8715 0.0000 -4223.8234 -4222.5729 369451.9076 -4223.8234 -4222.5729 LINE MINIMIZER BRACKET: DX 0.000439131 5.21749e-06 DU -0.580627 0.00854576 DUDX -2682.52 -146.044 -115.911 PRESSURE: 2346 -4336.23 -53.6575 -96.7081 -53.6575 -4441.9 20.0137 -96.7081 20.0137 -3893.29 GPRESSURE: 2346 -4333.85 -57.7102 -97.2421 -53.2515 -4443.51 23.845 -96.2374 21.2393 -3890.33 ENERGY: 2346 3188.4515 4046.4998 5605.5629 12.5803 -110425.0691 4752.0945 0.0000 0.0000 0.0000 -92819.8801 0.0000 -92819.8801 -92819.8801 0.0000 -4223.8099 -4222.5641 369451.9076 -4223.8099 -4222.5641 LINE MINIMIZER REDUCING GRADIENT FROM 7196.88 TO 7.19688 PRESSURE: 2347 -4326.79 -56.4923 -96.1918 -56.4923 -4436.03 20.9371 -96.1918 20.9371 -3889.87 GPRESSURE: 2347 -4331.35 -61.2554 -99.6346 -57.5572 -4442.95 22.7234 -97.5285 20.0975 -3890.37 ENERGY: 2347 3186.3895 4043.6290 5605.4372 12.5388 -110424.7409 4753.4070 0.0000 0.0000 0.0000 -92823.3394 0.0000 -92823.3394 -92823.3394 0.0000 -4217.5623 -4221.5585 369451.9076 -4217.5623 -4221.5585 PRESSURE: 2348 -4319.57 -59.3968 -95.6645 -59.3968 -4432.1 21.8443 -95.6645 21.8443 -3888.57 GPRESSURE: 2348 -4329.3 -64.7926 -101.974 -61.8652 -4442.68 21.5706 -98.7711 18.932 -3890.75 ENERGY: 2348 3187.1809 4041.8539 5605.3453 12.5151 -110424.6028 4754.8751 0.0000 0.0000 0.0000 -92822.8325 0.0000 -92822.8325 -92822.8325 0.0000 -4213.4126 -4220.9100 369451.9076 -4213.4126 -4220.9100 LINE MINIMIZER BRACKET: DX 0.00077827 0.00077827 DU -3.45932 0.50689 DUDX -7196.88 -1913.35 3370.5 PRESSURE: 2349 -4323.87 -57.5491 -96.0175 -57.5491 -4434.42 21.2955 -96.0175 21.2955 -3889.16 GPRESSURE: 2349 -4330.56 -62.5546 -100.532 -59.1463 -4442.91 22.3145 -98.0184 19.685 -3890.5 ENERGY: 2349 3186.3511 4042.8388 5605.3990 12.5279 -110424.7140 4753.9362 0.0000 0.0000 0.0000 -92823.6610 0.0000 -92823.6610 -92823.6610 0.0000 -4215.8182 -4221.3255 369451.9076 -4215.8182 -4221.3255 LINE MINIMIZER BRACKET: DX 0.000290313 0.000487957 DU -0.321595 0.828486 DUDX -1913.35 57.2935 3370.5 PRESSURE: 2350 -4324.14 -57.4464 -96.0409 -57.4464 -4434.59 21.2533 -96.0409 21.2533 -3889.23 GPRESSURE: 2350 -4330.64 -62.4281 -100.449 -58.991 -4442.93 22.3494 -97.9752 19.7194 -3890.5 TIMING: 2350 CPU: 26.8041, 0.0110753/step Wall: 26.8041, 0.0110753/step, 0.00507619 hours remaining, 3768.484375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2350 3186.3370 4042.9110 5605.4026 12.5289 -110424.7233 4753.8823 0.0000 0.0000 0.0000 -92823.6615 0.0000 -92823.6615 -92823.6615 0.0000 -4215.9877 -4221.3553 369451.9076 -4215.9877 -4221.3553 LINE MINIMIZER BRACKET: DX 0.000261281 2.90313e-05 DU -0.32211 0.00051464 DUDX -1913.35 -139.771 57.2935 PRESSURE: 2351 -4324.02 -57.498 -96.0339 -57.498 -4434.52 21.2718 -96.0339 21.2718 -3889.2 GPRESSURE: 2351 -4330.61 -62.4903 -100.489 -59.0656 -4442.93 22.3335 -97.9979 19.7033 -3890.5 ENERGY: 2351 3186.3428 4042.8788 5605.4010 12.5284 -110424.7212 4753.9062 0.0000 0.0000 0.0000 -92823.6640 0.0000 -92823.6640 -92823.6640 0.0000 -4215.9144 -4221.3442 369451.9076 -4215.9144 -4221.3442 LINE MINIMIZER BRACKET: DX 1.28818e-05 1.61494e-05 DU -0.00249636 0.003011 DUDX -139.771 -52.3468 57.2935 PRESSURE: 2352 -4324 -57.5064 -96.0318 -57.5064 -4434.51 21.275 -96.0318 21.275 -3889.2 GPRESSURE: 2352 -4330.6 -62.5003 -100.493 -59.0772 -4442.93 22.3319 -97.9998 19.7022 -3890.5 ENERGY: 2352 3186.3436 4042.8744 5605.4008 12.5284 -110424.7217 4753.9095 0.0000 0.0000 0.0000 -92823.6650 0.0000 -92823.6650 -92823.6650 0.0000 -4215.9051 -4221.3435 369451.9076 -4215.9051 -4221.3435 LINE MINIMIZER BRACKET: DX 1.77009e-06 1.43793e-05 DU -0.0010185 0.0040295 DUDX -52.3468 -40.3283 57.2935 PRESSURE: 2353 -4323.98 -57.5094 -96.0313 -57.5094 -4434.5 21.2757 -96.0313 21.2757 -3889.19 GPRESSURE: 2353 -4330.59 -62.5041 -100.498 -59.0827 -4442.93 22.3285 -98.0025 19.6992 -3890.5 ENERGY: 2353 3186.3443 4042.8708 5605.4006 12.5283 -110424.7185 4753.9122 0.0000 0.0000 0.0000 -92823.6623 0.0000 -92823.6623 -92823.6623 0.0000 -4215.8939 -4221.3392 369451.9076 -4215.8939 -4221.3392 LINE MINIMIZER BRACKET: DX 1.77009e-06 1.43793e-06 DU -0.0010185 0.00273862 DUDX -52.3468 -40.3283 -30.5689 PRESSURE: 2354 -4324 -57.5064 -96.0318 -57.5064 -4434.51 21.275 -96.0318 21.275 -3889.2 GPRESSURE: 2354 -4330.6 -62.5003 -100.493 -59.0772 -4442.93 22.3319 -97.9998 19.7022 -3890.5 ENERGY: 2354 3186.3436 4042.8744 5605.4008 12.5284 -110424.7217 4753.9095 0.0000 0.0000 0.0000 -92823.6650 0.0000 -92823.6650 -92823.6650 0.0000 -4215.9051 -4221.3435 369451.9076 -4215.9051 -4221.3435 LINE MINIMIZER REDUCING GRADIENT FROM 7284.06 TO 7.28406 PRESSURE: 2355 -4324.96 -57.6214 -95.26 -57.6214 -4437.62 21.0855 -95.26 21.0855 -3891.81 GPRESSURE: 2355 -4329.93 -60.815 -100.239 -58.4145 -4441.63 22.4111 -96.9608 20.2537 -3891.62 ENERGY: 2355 3186.3779 4042.0468 5605.3619 12.5524 -110426.5785 4754.3177 0.0000 0.0000 0.0000 -92825.9218 0.0000 -92825.9218 -92825.9218 0.0000 -4218.1304 -4221.0621 369451.9076 -4218.1304 -4221.0621 PRESSURE: 2356 -4326.39 -57.7808 -94.4984 -57.7808 -4441.42 20.9915 -94.4984 20.9915 -3894.96 GPRESSURE: 2356 -4329.27 -59.1598 -99.9789 -57.7758 -4440.58 22.5929 -95.9243 20.9051 -3892.84 ENERGY: 2356 3187.0453 4041.4923 5605.3348 12.5836 -110428.5205 4754.7667 0.0000 0.0000 0.0000 -92827.2978 0.0000 -92827.2978 -92827.2978 0.0000 -4220.9199 -4220.8983 369451.9076 -4220.9199 -4220.8983 PRESSURE: 2357 -4330.64 -58.0833 -93.0163 -58.0833 -4450.07 20.5831 -93.0163 20.5831 -3902.64 GPRESSURE: 2357 -4327.98 -55.7816 -99.464 -56.4286 -4438.24 22.7436 -93.8581 21.9923 -3895.31 ENERGY: 2357 3190.2808 4041.2034 5605.3160 12.6674 -110432.2734 4755.7889 0.0000 0.0000 0.0000 -92827.0167 0.0000 -92827.0167 -92827.0167 0.0000 -4227.7848 -4220.5123 369451.9076 -4227.7848 -4220.5123 LINE MINIMIZER BRACKET: DX 0.000377127 0.000754254 DU -1.37594 0.28103 DUDX -4761.72 -2237.54 2818.84 PRESSURE: 2358 -4327.92 -57.8901 -93.8524 -57.8901 -4444.86 20.8437 -93.8524 20.8437 -3898.03 GPRESSURE: 2358 -4328.65 -57.6998 -99.7517 -57.1843 -4439.53 22.681 -95.0316 21.3983 -3893.9 ENERGY: 2358 3188.1216 4041.2346 5605.3210 12.6160 -110430.1021 4755.1845 0.0000 0.0000 0.0000 -92827.6244 0.0000 -92827.6244 -92827.6244 0.0000 -4223.6019 -4220.6920 369451.9076 -4223.6019 -4220.6920 LINE MINIMIZER BRACKET: DX 0.000323293 0.000430962 DU -0.326683 0.607712 DUDX -2237.54 -71.9413 2818.84 PRESSURE: 2359 -4328.17 -57.9115 -93.78 -57.9115 -4445.32 20.8008 -93.78 20.8008 -3898.44 GPRESSURE: 2359 -4328.59 -57.5105 -99.7348 -57.113 -4439.36 22.6692 -94.9266 21.4404 -3894.02 ENERGY: 2359 3188.3003 4041.2154 5605.3198 12.6208 -110430.3043 4755.2424 0.0000 0.0000 0.0000 -92827.6056 0.0000 -92827.6056 -92827.6056 0.0000 -4223.9767 -4220.6575 369451.9076 -4223.9767 -4220.6575 LINE MINIMIZER BRACKET: DX 0.000323293 4.30962e-05 DU -0.326683 0.0188459 DUDX -2237.54 -71.9413 216.98 PRESSURE: 2360 -4327.94 -57.8906 -93.8456 -57.8906 -4444.91 20.8406 -93.8456 20.8406 -3898.06 GPRESSURE: 2360 -4328.64 -57.6791 -99.7504 -57.1758 -4439.51 22.6808 -95.0213 21.4038 -3893.9 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2360 3188.1391 4041.2325 5605.3209 12.6165 -110430.1198 4755.1902 0.0000 0.0000 0.0000 -92827.6206 0.0000 -92827.6206 -92827.6206 0.0000 -4223.6366 -4220.6860 369451.9076 -4223.6366 -4220.6860 LINE MINIMIZER BRACKET: DX 0.000323293 4.30962e-06 DU -0.326683 0.00381702 DUDX -2237.54 -71.9413 -43.0425 PRESSURE: 2361 -4327.92 -57.8901 -93.8524 -57.8901 -4444.86 20.8437 -93.8524 20.8437 -3898.03 GPRESSURE: 2361 -4328.65 -57.6998 -99.7517 -57.1843 -4439.53 22.681 -95.0316 21.3983 -3893.9 ENERGY: 2361 3188.1216 4041.2346 5605.3210 12.6160 -110430.1021 4755.1845 0.0000 0.0000 0.0000 -92827.6244 0.0000 -92827.6244 -92827.6244 0.0000 -4223.6019 -4220.6920 369451.9076 -4223.6019 -4220.6920 LINE MINIMIZER REDUCING GRADIENT FROM 7482.39 TO 7.48239 PRESSURE: 2362 -4330.94 -58.2967 -94.0741 -58.2967 -4450.35 20.4163 -94.0741 20.4163 -3898.06 GPRESSURE: 2362 -4326.32 -57.2687 -99.4095 -57.5797 -4440 20.4775 -94.9874 19.6788 -3891.59 ENERGY: 2362 3189.4015 4040.5192 5605.2960 12.6594 -110433.2318 4755.4383 0.0000 0.0000 0.0000 -92829.9176 0.0000 -92829.9176 -92829.9176 0.0000 -4226.4499 -4219.3034 369451.9076 -4226.4499 -4219.3034 PRESSURE: 2363 -4334.49 -58.6971 -94.2872 -58.6971 -4456.48 19.9887 -94.2872 19.9887 -3898.64 GPRESSURE: 2363 -4324.06 -56.8333 -99.036 -57.9711 -4440.67 18.2697 -94.9218 17.9512 -3889.35 ENERGY: 2363 3191.2456 4040.0564 5605.2816 12.7084 -110436.4548 4755.7346 0.0000 0.0000 0.0000 -92831.4281 0.0000 -92831.4281 -92831.4281 0.0000 -4229.8676 -4218.0262 369451.9076 -4229.8676 -4218.0262 PRESSURE: 2364 -4343 -59.5145 -94.8607 -59.5145 -4470.1 19.2082 -94.8607 19.2082 -3901.22 GPRESSURE: 2364 -4319.54 -55.988 -98.3895 -58.7801 -4442.05 13.9179 -94.8902 14.5675 -3884.9 ENERGY: 2364 3196.6292 4039.8884 5605.2851 12.8238 -110442.8869 4756.4569 0.0000 0.0000 0.0000 -92831.8033 0.0000 -92831.8033 -92831.8033 0.0000 -4238.1040 -4215.4983 369451.9076 -4238.1040 -4215.4983 PRESSURE: 2365 -4365.76 -60.9826 -96.113 -60.9826 -4502.76 17.4356 -96.113 17.4356 -3912.63 GPRESSURE: 2365 -4310.74 -54.1943 -97.0011 -60.3019 -4444.97 4.98561 -94.7574 7.5436 -3876.54 ENERGY: 2365 3214.2105 4042.5815 5605.4193 13.1242 -110455.9015 4758.4367 0.0000 0.0000 0.0000 -92822.1294 0.0000 -92822.1294 -92822.1294 0.0000 -4260.3830 -4210.7483 369451.9076 -4260.3830 -4210.7483 LINE MINIMIZER BRACKET: DX 0.000734099 0.0014682 DU -0.375202 9.67394 DUDX -2806.54 1882.45 11320 PRESSURE: 2366 -4339.45 -59.2072 -94.6225 -59.2072 -4464.5 19.5241 -94.6225 19.5241 -3899.96 GPRESSURE: 2366 -4321.34 -56.3329 -98.6394 -58.4739 -4441.48 15.6384 -94.8958 15.9085 -3886.63 ENERGY: 2366 3194.2422 4039.8340 5605.2787 12.7757 -110440.3552 4756.1521 0.0000 0.0000 0.0000 -92832.0726 0.0000 -92832.0726 -92832.0726 0.0000 -4234.6377 -4216.4823 369451.9076 -4234.6377 -4216.4823 LINE MINIMIZER BRACKET: DX 0.000445427 0.000288672 DU -0.64447 0.269268 DUDX -2806.54 36.6402 1882.45 PRESSURE: 2367 -4338.96 -59.1694 -94.5839 -59.1694 -4463.66 19.5726 -94.5839 19.5726 -3899.79 GPRESSURE: 2367 -4321.64 -56.3949 -98.6766 -58.4362 -4441.39 15.9045 -94.8937 16.1132 -3886.9 ENERGY: 2367 3193.9051 4039.8395 5605.2783 12.7686 -110439.9707 4756.1075 0.0000 0.0000 0.0000 -92832.0718 0.0000 -92832.0718 -92832.0718 0.0000 -4234.1352 -4216.6420 369451.9076 -4234.1352 -4216.6420 LINE MINIMIZER BRACKET: DX 4.45427e-05 0.000288672 DU -0.000810844 0.269268 DUDX -248.06 36.6402 1882.45 PRESSURE: 2368 -4339.27 -59.1907 -94.6017 -59.1907 -4464.22 19.5461 -94.6017 19.5461 -3899.9 GPRESSURE: 2368 -4321.42 -56.3504 -98.6438 -58.4571 -4441.45 15.7333 -94.8872 15.9827 -3886.72 ENERGY: 2368 3194.1287 4039.8354 5605.2785 12.7733 -110440.2223 4756.1371 0.0000 0.0000 0.0000 -92832.0693 0.0000 -92832.0693 -92832.0693 0.0000 -4234.4644 -4216.5307 369451.9076 -4234.4644 -4216.5307 LINE MINIMIZER BRACKET: DX 1.48791e-05 0.000288672 DU -0.00333265 0.269268 DUDX -58.4425 36.6402 1882.45 PRESSURE: 2369 -4339.44 -59.2058 -94.6227 -59.2058 -4464.47 19.522 -94.6227 19.522 -3899.96 GPRESSURE: 2369 -4321.35 -56.3352 -98.6423 -58.472 -4441.47 15.6436 -94.8971 15.9117 -3886.65 ENERGY: 2369 3194.2308 4039.8341 5605.2787 12.7754 -110440.3430 4756.1506 0.0000 0.0000 0.0000 -92832.0734 0.0000 -92832.0734 -92832.0734 0.0000 -4234.6214 -4216.4884 369451.9076 -4234.6214 -4216.4884 LINE MINIMIZER BRACKET: DX 1.33912e-05 1.48791e-06 DU -0.00409918 0.000766533 DUDX -58.4425 27.1546 36.6402 PRESSURE: 2370 -4339.42 -59.2024 -94.6179 -59.2024 -4464.44 19.5246 -94.6179 19.5246 -3899.95 GPRESSURE: 2370 -4321.35 -56.3348 -98.64 -58.4686 -4441.47 15.6529 -94.8933 15.9191 -3886.65 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2370 3194.2206 4039.8342 5605.2786 12.7752 -110440.3289 4756.1492 0.0000 0.0000 0.0000 -92832.0710 0.0000 -92832.0710 -92832.0710 0.0000 -4234.6036 -4216.4905 369451.9076 -4234.6036 -4216.4905 LINE MINIMIZER BRACKET: DX 1.33912e-06 1.48791e-06 DU -0.0024098 0.000766533 DUDX 18.6065 27.1546 36.6402 PRESSURE: 2371 -4339.44 -59.2058 -94.6227 -59.2058 -4464.47 19.522 -94.6227 19.522 -3899.96 GPRESSURE: 2371 -4321.35 -56.3352 -98.6422 -58.472 -4441.47 15.6436 -94.8971 15.9117 -3886.65 ENERGY: 2371 3194.2308 4039.8341 5605.2787 12.7754 -110440.3430 4756.1506 0.0000 0.0000 0.0000 -92832.0734 0.0000 -92832.0734 -92832.0734 0.0000 -4234.6214 -4216.4884 369451.9076 -4234.6214 -4216.4884 LINE MINIMIZER REDUCING GRADIENT FROM 6150.29 TO 6.15029 PRESSURE: 2372 -4331.91 -57.2869 -91.7426 -57.2869 -4454.71 20.8527 -91.7426 20.8527 -3898.2 GPRESSURE: 2372 -4319.54 -54.7577 -95.7173 -57.4965 -4439.8 16.1608 -94.0114 16.5955 -3888.99 ENERGY: 2372 3192.4258 4038.6930 5605.1500 12.7985 -110441.3851 4756.8031 0.0000 0.0000 0.0000 -92835.5148 0.0000 -92835.5148 -92835.5148 0.0000 -4228.2757 -4216.1115 369451.9076 -4228.2757 -4216.1115 PRESSURE: 2373 -4325.96 -55.3593 -88.8451 -55.3593 -4446.34 22.1957 -88.8451 22.1957 -3898.07 GPRESSURE: 2373 -4317.85 -53.1556 -92.7377 -56.499 -4438.06 16.6926 -93.0837 17.291 -3891.39 ENERGY: 2373 3192.5892 4038.3593 5605.0543 12.8406 -110442.4077 4757.6011 0.0000 0.0000 0.0000 -92835.9631 0.0000 -92835.9631 -92835.9631 0.0000 -4223.4546 -4215.7684 369451.9076 -4223.4546 -4215.7684 PRESSURE: 2374 -4318.83 -51.4729 -83.1023 -51.4729 -4434.5 24.7943 -83.1023 24.7943 -3903.1 GPRESSURE: 2374 -4314.87 -49.8728 -86.7223 -54.4351 -4435.15 17.6809 -91.1812 18.5987 -3896.78 ENERGY: 2374 3198.8240 4040.1162 5604.9622 12.9823 -110444.8148 4759.6506 0.0000 0.0000 0.0000 -92828.2795 0.0000 -92828.2795 -92828.2795 0.0000 -4218.8109 -4215.5984 369451.9076 -4218.8109 -4215.5984 LINE MINIMIZER BRACKET: DX 0.000789823 0.00157965 DU -0.448326 7.68365 DUDX -2475.75 1201.8 8582.92 PRESSURE: 2375 -4327.79 -56.0005 -89.8036 -56.0005 -4448.97 21.7419 -89.8036 21.7419 -3897.98 GPRESSURE: 2375 -4318.4 -53.6899 -93.7294 -56.8253 -4438.61 16.5147 -93.3776 17.0567 -3890.62 ENERGY: 2375 3192.3130 4038.3821 5605.0831 12.8242 -110442.0551 4757.3135 0.0000 0.0000 0.0000 -92836.1392 0.0000 -92836.1392 -92836.1392 0.0000 -4224.9134 -4215.8733 369451.9076 -4224.9134 -4215.8733 LINE MINIMIZER BRACKET: DX 0.000521598 0.000268225 DU -0.624425 0.176099 DUDX -2475.75 -47.7009 1201.8 PRESSURE: 2376 -4327.62 -55.9335 -89.7036 -55.9335 -4448.71 21.79 -89.7036 21.79 -3897.99 GPRESSURE: 2376 -4318.36 -53.6337 -93.6268 -56.7882 -4438.56 16.5347 -93.3432 17.0826 -3890.71 ENERGY: 2376 3192.3304 4038.3756 5605.0801 12.8257 -110442.1044 4757.3415 0.0000 0.0000 0.0000 -92836.1511 0.0000 -92836.1511 -92836.1511 0.0000 -4224.7742 -4215.8775 369451.9076 -4224.7742 -4215.8775 LINE MINIMIZER BRACKET: DX 2.68225e-05 0.000241402 DU -0.0118572 0.187957 DUDX -47.7009 77.1375 1201.8 PRESSURE: 2377 -4327.65 -55.9383 -89.7102 -55.9383 -4448.74 21.7794 -89.7102 21.7794 -3897.99 GPRESSURE: 2377 -4318.37 -53.6377 -93.6334 -56.7905 -4438.57 16.527 -93.343 17.0743 -3890.7 ENERGY: 2377 3192.3286 4038.3762 5605.0804 12.8255 -110442.1028 4757.3387 0.0000 0.0000 0.0000 -92836.1534 0.0000 -92836.1534 -92836.1534 0.0000 -4224.7915 -4215.8807 369451.9076 -4224.7915 -4215.8807 LINE MINIMIZER BRACKET: DX 2.41402e-05 2.68225e-06 DU -0.0141965 0.00233934 DUDX -47.7009 64.6605 77.1375 PRESSURE: 2378 -4327.66 -55.9451 -89.7167 -55.9451 -4448.76 21.7763 -89.7167 21.7763 -3897.99 GPRESSURE: 2378 -4318.37 -53.6437 -93.64 -56.7944 -4438.57 16.5265 -93.3437 17.0732 -3890.7 ENERGY: 2378 3192.3269 4038.3768 5605.0806 12.8254 -110442.0989 4757.3362 0.0000 0.0000 0.0000 -92836.1530 0.0000 -92836.1530 -92836.1530 0.0000 -4224.8046 -4215.8808 369451.9076 -4224.8046 -4215.8808 LINE MINIMIZER BRACKET: DX 2.41402e-06 2.68225e-06 DU -0.000434711 0.00233934 DUDX 53.4269 64.6605 77.1375 PRESSURE: 2379 -4327.65 -55.9383 -89.7102 -55.9383 -4448.74 21.7794 -89.7102 21.7794 -3897.99 GPRESSURE: 2379 -4318.37 -53.6377 -93.6334 -56.7905 -4438.57 16.527 -93.343 17.0743 -3890.7 ENERGY: 2379 3192.3286 4038.3762 5605.0804 12.8255 -110442.1028 4757.3387 0.0000 0.0000 0.0000 -92836.1534 0.0000 -92836.1534 -92836.1534 0.0000 -4224.7915 -4215.8807 369451.9076 -4224.7915 -4215.8807 LINE MINIMIZER REDUCING GRADIENT FROM 6874.43 TO 6.87443 PRESSURE: 2380 -4323.3 -55.8803 -93.2937 -55.8803 -4437.08 20.1922 -93.2937 20.1922 -3889.6 GPRESSURE: 2380 -4325.45 -54.9396 -96.2528 -57.7047 -4438.36 16.2561 -96.3594 16.5334 -3889.56 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2380 3188.7338 4039.1270 5604.9578 12.7910 -110442.7330 4757.4723 0.0000 0.0000 0.0000 -92839.6512 0.0000 -92839.6512 -92839.6512 0.0000 -4216.6611 -4217.7896 369451.9076 -4216.6611 -4217.7896 PRESSURE: 2381 -4320.72 -55.7873 -96.9313 -55.7873 -4427.08 18.5819 -96.9313 18.5819 -3882.86 GPRESSURE: 2381 -4332.68 -56.1881 -98.8931 -58.5588 -4438.26 15.9808 -99.3935 15.9977 -3888.42 ENERGY: 2381 3187.3031 4040.6601 5604.8801 12.7857 -110443.3903 4757.7688 0.0000 0.0000 0.0000 -92839.9925 0.0000 -92839.9925 -92839.9925 0.0000 -4210.2192 -4219.7890 369451.9076 -4210.2192 -4219.7890 PRESSURE: 2382 -4320.76 -55.6313 -104.315 -55.6313 -4412.18 15.2755 -104.315 15.2755 -3875.13 GPRESSURE: 2382 -4347.55 -58.6871 -104.147 -60.2698 -4438.57 15.4453 -105.464 14.9204 -3886.9 ENERGY: 2382 3190.9550 4046.0721 5604.8612 12.8639 -110445.0854 4758.8738 0.0000 0.0000 0.0000 -92831.4593 0.0000 -92831.4593 -92831.4593 0.0000 -4202.6930 -4224.3379 369451.9076 -4202.6930 -4224.3379 LINE MINIMIZER BRACKET: DX 0.000728435 0.00145687 DU -0.341309 8.53319 DUDX -2634.76 1615.71 10169.6 PRESSURE: 2383 -4321.58 -55.848 -95.5028 -55.848 -4430.74 19.1975 -95.5028 19.1975 -3885.24 GPRESSURE: 2383 -4329.93 -55.7295 -97.8561 -58.2576 -4438.26 16.0711 -98.2045 16.1927 -3888.83 ENERGY: 2383 3187.6006 4039.9730 5604.9049 12.7843 -110443.1350 4757.6342 0.0000 0.0000 0.0000 -92840.2381 0.0000 -92840.2381 -92840.2381 0.0000 -4212.5188 -4219.0066 369451.9076 -4212.5188 -4219.0066 LINE MINIMIZER BRACKET: DX 0.000446095 0.00028234 DU -0.586921 0.245613 DUDX -2634.76 -33.5979 1615.71 PRESSURE: 2384 -4321.49 -55.8313 -95.6485 -55.8313 -4430.36 19.1425 -95.6485 19.1425 -3884.98 GPRESSURE: 2384 -4330.22 -55.7632 -97.9625 -58.2779 -4438.26 16.0666 -98.3266 16.1798 -3888.78 ENERGY: 2384 3187.5562 4040.0364 5604.9021 12.7842 -110443.1606 4757.6465 0.0000 0.0000 0.0000 -92840.2352 0.0000 -92840.2352 -92840.2352 0.0000 -4212.2777 -4219.0849 369451.9076 -4212.2777 -4219.0849 LINE MINIMIZER BRACKET: DX 0.000446095 2.8234e-05 DU -0.586921 0.00291485 DUDX -2634.76 -33.5979 131.28 PRESSURE: 2385 -4321.56 -55.8435 -95.5162 -55.8435 -4430.69 19.184 -95.5162 19.184 -3885.21 GPRESSURE: 2385 -4329.96 -55.7311 -97.8647 -58.2576 -4438.25 16.0636 -98.2151 16.1843 -3888.82 ENERGY: 2385 3187.5950 4039.9808 5604.9045 12.7843 -110443.1347 4757.6357 0.0000 0.0000 0.0000 -92840.2345 0.0000 -92840.2345 -92840.2345 0.0000 -4212.4854 -4219.0126 369451.9076 -4212.4854 -4219.0126 LINE MINIMIZER BRACKET: DX 0.000446095 3.46618e-06 DU -0.586921 0.00356633 DUDX -2634.76 -33.5979 -13.3578 PRESSURE: 2386 -4321.58 -55.848 -95.5028 -55.848 -4430.74 19.1975 -95.5028 19.1975 -3885.24 GPRESSURE: 2386 -4329.93 -55.7295 -97.8561 -58.2576 -4438.26 16.0711 -98.2045 16.1927 -3888.83 ENERGY: 2386 3187.6006 4039.9730 5604.9049 12.7843 -110443.1351 4757.6342 0.0000 0.0000 0.0000 -92840.2381 0.0000 -92840.2381 -92840.2381 0.0000 -4212.5188 -4219.0066 369451.9076 -4212.5188 -4219.0066 LINE MINIMIZER REDUCING GRADIENT FROM 7568.42 TO 7.56842 PRESSURE: 2387 -4315.17 -52.5667 -97.8825 -52.5667 -4434.5 17.8673 -97.8825 17.8673 -3880.96 GPRESSURE: 2387 -4321.7 -53.0175 -97.1382 -54.3026 -4440.14 15.4143 -96.7127 14.5428 -3883.95 ENERGY: 2387 3187.8156 4041.7116 5604.8260 12.6913 -110448.5493 4757.8710 0.0000 0.0000 0.0000 -92843.6338 0.0000 -92843.6338 -92843.6338 0.0000 -4210.2081 -4215.2616 369451.9076 -4210.2081 -4215.2616 PRESSURE: 2388 -4310.66 -49.2844 -100.278 -49.2844 -4440.07 16.545 -100.278 16.545 -3878.72 GPRESSURE: 2388 -4313.65 -50.3049 -96.4028 -50.3609 -4442.14 14.7666 -95.1995 12.9137 -3879.27 ENERGY: 2388 3190.6778 4044.3600 5604.7838 12.6182 -110454.0592 4758.2917 0.0000 0.0000 0.0000 -92843.3278 0.0000 -92843.3278 -92843.3278 0.0000 -4209.8160 -4211.6873 369451.9076 -4209.8160 -4211.6873 LINE MINIMIZER BRACKET: DX 0.000692142 0.000692142 DU -3.39566 0.305976 DUDX -7568.42 -2242.15 3102.9 PRESSURE: 2389 -4313.02 -51.1944 -98.918 -51.1944 -4436.59 17.3181 -98.918 17.3181 -3879.77 GPRESSURE: 2389 -4318.28 -51.8827 -96.8694 -52.6522 -4440.94 15.1427 -96.1191 13.8661 -3881.96 ENERGY: 2389 3188.6887 4042.7071 5604.8039 12.6583 -110450.8186 4758.0239 0.0000 0.0000 0.0000 -92843.9366 0.0000 -92843.9366 -92843.9366 0.0000 -4209.7900 -4213.7249 369451.9076 -4209.7900 -4213.7249 LINE MINIMIZER BRACKET: DX 0.000289076 0.000403066 DU -0.302888 0.608864 DUDX -2242.15 -12.575 3102.9 PRESSURE: 2390 -4312.73 -51.0025 -99.0545 -51.0025 -4436.92 17.2546 -99.0545 17.2546 -3879.62 GPRESSURE: 2390 -4317.79 -51.7249 -96.8252 -52.4223 -4441.07 15.1185 -96.0279 13.7846 -3881.68 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2390 3188.8471 4042.8585 5604.8013 12.6540 -110451.1367 4758.0478 0.0000 0.0000 0.0000 -92843.9278 0.0000 -92843.9278 -92843.9278 0.0000 -4209.7586 -4213.5141 369451.9076 -4209.7586 -4213.5141 LINE MINIMIZER BRACKET: DX 0.000289076 4.03066e-05 DU -0.302888 0.00879816 DUDX -2242.15 -12.575 298.735 PRESSURE: 2391 -4312.99 -51.1767 -98.9335 -51.1767 -4436.62 17.3151 -98.9335 17.3151 -3879.76 GPRESSURE: 2391 -4318.23 -51.8688 -96.8668 -52.6308 -4440.95 15.1435 -96.1121 13.8615 -3881.94 ENERGY: 2391 3188.7041 4042.7221 5604.8036 12.6579 -110450.8537 4758.0263 0.0000 0.0000 0.0000 -92843.9396 0.0000 -92843.9396 -92843.9396 0.0000 -4209.7901 -4213.7072 369451.9076 -4209.7901 -4213.7072 LINE MINIMIZER BRACKET: DX 4.03066e-06 3.62759e-05 DU -0.00295919 0.0117574 DUDX -12.575 18.553 298.735 PRESSURE: 2392 -4312.99 -51.1783 -98.9326 -51.1783 -4436.62 17.3141 -98.9326 17.3141 -3879.76 GPRESSURE: 2392 -4318.24 -51.87 -96.8677 -52.6329 -4440.95 15.1423 -96.1134 13.8609 -3881.94 ENERGY: 2392 3188.7026 4042.7206 5604.8036 12.6580 -110450.8493 4758.0260 0.0000 0.0000 0.0000 -92843.9385 0.0000 -92843.9385 -92843.9385 0.0000 -4209.7892 -4213.7082 369451.9076 -4209.7892 -4213.7082 LINE MINIMIZER BRACKET: DX 4.03066e-07 3.62759e-05 DU -0.00114827 0.0117574 DUDX 15.4463 18.553 298.735 PRESSURE: 2393 -4312.99 -51.1767 -98.9335 -51.1767 -4436.62 17.3151 -98.9335 17.3151 -3879.76 GPRESSURE: 2393 -4318.23 -51.8688 -96.8668 -52.6309 -4440.95 15.1435 -96.1121 13.8615 -3881.94 ENERGY: 2393 3188.7041 4042.7221 5604.8036 12.6579 -110450.8537 4758.0263 0.0000 0.0000 0.0000 -92843.9396 0.0000 -92843.9396 -92843.9396 0.0000 -4209.7901 -4213.7072 369451.9076 -4209.7901 -4213.7072 LINE MINIMIZER REDUCING GRADIENT FROM 6431.66 TO 6.43166 PRESSURE: 2394 -4316.54 -51.2019 -99.4345 -51.2019 -4440.04 16.6158 -99.4345 16.6158 -3885.45 GPRESSURE: 2394 -4317.87 -52.1286 -96.7829 -52.5086 -4441.5 15.1576 -95.8185 13.1237 -3884.92 ENERGY: 2394 3189.1524 4043.7099 5604.7592 12.6209 -110454.3667 4758.1807 0.0000 0.0000 0.0000 -92845.9436 0.0000 -92845.9436 -92845.9436 0.0000 -4214.0112 -4214.7653 369451.9076 -4214.0112 -4214.7653 PRESSURE: 2395 -4320.5 -51.1985 -99.9003 -51.1985 -4443.84 15.9595 -99.9003 15.9595 -3891.71 GPRESSURE: 2395 -4317.56 -52.3512 -96.6498 -52.3513 -4442.07 15.2158 -95.4814 12.4349 -3888.06 ENERGY: 2395 3190.1132 4044.8906 5604.7210 12.5885 -110457.9471 4758.3745 0.0000 0.0000 0.0000 -92847.2592 0.0000 -92847.2592 -92847.2592 0.0000 -4218.6861 -4215.8991 369451.9076 -4218.6861 -4215.8991 PRESSURE: 2396 -4329.52 -51.2179 -100.867 -51.2179 -4452.73 14.5885 -100.867 14.5885 -3905.41 GPRESSURE: 2396 -4316.95 -52.8127 -96.385 -52.0561 -4443.43 15.2913 -94.8196 11.0106 -3894.31 ENERGY: 2396 3193.5737 4047.8317 5604.6629 12.5372 -110465.1457 4758.8837 0.0000 0.0000 0.0000 -92847.6566 0.0000 -92847.6566 -92847.6566 0.0000 -4229.2208 -4218.2321 369451.9076 -4229.2208 -4218.2321 PRESSURE: 2397 -4352.25 -51.2962 -102.834 -51.2962 -4475 12.0537 -102.834 12.0537 -3937.96 GPRESSURE: 2397 -4316.04 -53.7351 -95.7653 -51.4899 -4446.38 15.7057 -93.4139 8.42373 -3907.14 ENERGY: 2397 3206.6651 4056.0368 5604.6201 12.4886 -110479.7487 4760.4116 0.0000 0.0000 0.0000 -92839.5265 0.0000 -92839.5265 -92839.5265 0.0000 -4255.0686 -4223.1861 369451.9076 -4255.0686 -4223.1861 LINE MINIMIZER BRACKET: DX 0.000737691 0.00147538 DU -0.397361 8.13001 DUDX -2456.49 1531.1 9561.05 PRESSURE: 2398 -4326.12 -51.2321 -100.491 -51.2321 -4449.25 15.0736 -100.491 15.0736 -3900.18 GPRESSURE: 2398 -4317.28 -52.666 -96.4697 -52.1888 -4442.9 15.2415 -95.0447 11.5139 -3892.03 ENERGY: 2398 3192.0545 4046.6537 5604.6815 12.5541 -110462.5172 4758.6762 0.0000 0.0000 0.0000 -92847.8971 0.0000 -92847.8971 -92847.8971 0.0000 -4225.1821 -4217.4036 369451.9076 -4225.1821 -4217.4036 LINE MINIMIZER BRACKET: DX 0.000464838 0.000272853 DU -0.637914 0.240552 DUDX -2456.49 54.6695 1531.1 PRESSURE: 2399 -4325.57 -51.2324 -100.422 -51.2324 -4448.67 15.1552 -100.422 15.1552 -3899.3 GPRESSURE: 2399 -4317.34 -52.6377 -96.4787 -52.2086 -4442.81 15.2316 -95.0781 11.5997 -3891.63 ENERGY: 2399 3191.8237 4046.4636 5604.6850 12.5572 -110462.0693 4758.6431 0.0000 0.0000 0.0000 -92847.8966 0.0000 -92847.8966 -92847.8966 0.0000 -4224.5148 -4217.2630 369451.9076 -4224.5148 -4217.2630 LINE MINIMIZER BRACKET: DX 4.64838e-05 0.000272853 DU -0.000531479 0.240552 DUDX -196.73 54.6695 1531.1 PRESSURE: 2400 -4325.9 -51.2256 -100.466 -51.2256 -4449.01 15.1088 -100.466 15.1088 -3899.82 GPRESSURE: 2400 -4317.32 -52.6483 -96.4765 -52.1907 -4442.87 15.2384 -95.0612 11.5513 -3891.87 TIMING: 2400 CPU: 27.3483, 0.0108854/step Wall: 27.3483, 0.0108853/step, 0.00483793 hours remaining, 3768.484375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2400 3191.9581 4046.5748 5604.6830 12.5554 -110462.3378 4758.6625 0.0000 0.0000 0.0000 -92847.9041 0.0000 -92847.9041 -92847.9041 0.0000 -4224.9115 -4217.3517 369451.9076 -4224.9115 -4217.3517 LINE MINIMIZER BRACKET: DX 2.7262e-05 1.92218e-05 DU -0.00755596 0.00702448 DUDX -196.73 -49.2862 54.6695 PRESSURE: 2401 -4325.92 -51.2249 -100.468 -51.2249 -4449.04 15.1124 -100.468 15.1124 -3899.86 GPRESSURE: 2401 -4317.31 -52.6489 -96.4759 -52.1891 -4442.87 15.2462 -95.0595 11.5546 -3891.89 ENERGY: 2401 3191.9677 4046.5826 5604.6828 12.5552 -110462.3565 4758.6638 0.0000 0.0000 0.0000 -92847.9043 0.0000 -92847.9043 -92847.9043 0.0000 -4224.9394 -4217.3578 369451.9076 -4224.9394 -4217.3578 LINE MINIMIZER BRACKET: DX 1.92218e-06 1.72996e-05 DU -0.000155551 0.00718003 DUDX -49.2862 -38.8852 54.6695 PRESSURE: 2402 -4325.94 -51.2258 -100.471 -51.2258 -4449.06 15.1096 -100.471 15.1096 -3899.89 GPRESSURE: 2402 -4317.31 -52.6507 -96.4757 -52.1893 -4442.88 15.2469 -95.0583 11.5516 -3891.9 ENERGY: 2402 3191.9763 4046.5897 5604.6827 12.5551 -110462.3727 4758.6651 0.0000 0.0000 0.0000 -92847.9038 0.0000 -92847.9038 -92847.9038 0.0000 -4224.9637 -4217.3625 369451.9076 -4224.9637 -4217.3625 LINE MINIMIZER BRACKET: DX 1.92218e-06 1.72996e-06 DU -0.000155551 0.000518508 DUDX -49.2862 -38.8852 -29.5321 PRESSURE: 2403 -4325.92 -51.2249 -100.468 -51.2249 -4449.04 15.1124 -100.468 15.1124 -3899.86 GPRESSURE: 2403 -4317.31 -52.6489 -96.4759 -52.1891 -4442.87 15.2462 -95.0595 11.5546 -3891.89 ENERGY: 2403 3191.9677 4046.5826 5604.6828 12.5552 -110462.3565 4758.6638 0.0000 0.0000 0.0000 -92847.9043 0.0000 -92847.9043 -92847.9043 0.0000 -4224.9394 -4217.3578 369451.9076 -4224.9394 -4217.3578 LINE MINIMIZER REDUCING GRADIENT FROM 6038.11 TO 6.03811 PRESSURE: 2404 -4317.02 -50.7948 -99.7042 -50.7948 -4443.79 13.4467 -99.7042 13.4467 -3892.28 GPRESSURE: 2404 -4312.78 -52.6564 -96.3008 -51.8387 -4445.22 16.9181 -95.4525 13.1137 -3888.74 ENERGY: 2404 3189.6344 4046.9391 5604.5286 12.5601 -110462.9884 4758.4512 0.0000 0.0000 0.0000 -92850.8750 0.0000 -92850.8750 -92850.8750 0.0000 -4217.6955 -4215.5841 369451.9076 -4217.6955 -4215.5841 PRESSURE: 2405 -4309.94 -50.3414 -98.9026 -50.3414 -4440.01 11.7699 -98.9026 11.7699 -3886.38 GPRESSURE: 2405 -4308.71 -52.6158 -96.0593 -51.4457 -4447.75 18.6037 -95.7668 14.6843 -3885.83 ENERGY: 2405 3189.5307 4047.9928 5604.4032 12.5950 -110463.8172 4758.3906 0.0000 0.0000 0.0000 -92850.9049 0.0000 -92850.9049 -92850.9049 0.0000 -4212.1067 -4214.0938 369451.9076 -4212.1067 -4214.0938 PRESSURE: 2406 -4300.14 -49.4452 -97.1999 -49.4452 -4436.55 8.19305 -97.1999 8.19305 -3879.11 GPRESSURE: 2406 -4300.81 -52.5164 -95.37 -50.6094 -4452.95 21.8222 -96.1944 17.657 -3880.15 ENERGY: 2406 3196.0237 4052.1855 5604.2388 12.7548 -110465.4833 4758.7499 0.0000 0.0000 0.0000 -92841.5305 0.0000 -92841.5305 -92841.5305 0.0000 -4205.2654 -4211.3028 369451.9076 -4205.2654 -4211.3028 LINE MINIMIZER BRACKET: DX 0.000748104 0.00149621 DU -0.0298399 9.37434 DUDX -1963.03 2117.63 10313.9 PRESSURE: 2407 -4313.15 -50.5422 -99.3005 -50.5422 -4441.69 12.5857 -99.3005 12.5857 -3889.1 GPRESSURE: 2407 -4310.61 -52.6165 -96.1848 -51.6203 -4446.5 17.7683 -95.6196 13.9039 -3887.26 ENERGY: 2407 3189.3029 4047.3886 5604.4612 12.5741 -110463.3875 4758.4009 0.0000 0.0000 0.0000 -92851.2597 0.0000 -92851.2597 -92851.2597 0.0000 -4214.6446 -4214.7918 369451.9076 -4214.6446 -4214.7918 LINE MINIMIZER BRACKET: DX 0.000380967 0.000367137 DU -0.384665 0.354825 DUDX -1963.03 113.872 2117.63 PRESSURE: 2408 -4313.51 -50.5543 -99.3469 -50.5543 -4441.86 12.675 -99.3469 12.675 -3889.38 GPRESSURE: 2408 -4310.82 -52.6071 -96.2022 -51.6298 -4446.35 17.6857 -95.6094 13.8279 -3887.39 ENERGY: 2408 3189.3100 4047.3356 5604.4676 12.5724 -110463.3315 4758.4042 0.0000 0.0000 0.0000 -92851.2418 0.0000 -92851.2418 -92851.2418 0.0000 -4214.9160 -4214.8531 369451.9076 -4214.9160 -4214.8531 LINE MINIMIZER BRACKET: DX 3.80967e-05 0.000367137 DU -0.0179524 0.354825 DUDX -93.8082 113.872 2117.63 PRESSURE: 2409 -4313.18 -50.5491 -99.3047 -50.5491 -4441.71 12.5948 -99.3047 12.5948 -3889.12 GPRESSURE: 2409 -4310.63 -52.6214 -96.1862 -51.6269 -4446.48 17.76 -95.618 13.8966 -3887.27 ENERGY: 2409 3189.3034 4047.3833 5604.4618 12.5740 -110463.3797 4758.4013 0.0000 0.0000 0.0000 -92851.2560 0.0000 -92851.2560 -92851.2560 0.0000 -4214.6692 -4214.7955 369451.9076 -4214.6692 -4214.7955 LINE MINIMIZER BRACKET: DX 3.80967e-06 0.000367137 DU -0.00368196 0.354825 DUDX 93.1012 113.872 2117.63 PRESSURE: 2410 -4313.15 -50.5422 -99.3005 -50.5422 -4441.69 12.5857 -99.3005 12.5857 -3889.1 GPRESSURE: 2410 -4310.61 -52.6165 -96.1848 -51.6203 -4446.5 17.7683 -95.6196 13.9039 -3887.26 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2410 3189.3029 4047.3886 5604.4612 12.5741 -110463.3875 4758.4009 0.0000 0.0000 0.0000 -92851.2597 0.0000 -92851.2597 -92851.2597 0.0000 -4214.6446 -4214.7918 369451.9076 -4214.6446 -4214.7918 LINE MINIMIZER REDUCING GRADIENT FROM 6492.96 TO 6.49296 PRESSURE: 2411 -4311.35 -52.6127 -100.733 -52.6127 -4436.74 10.4529 -100.733 10.4529 -3891.69 GPRESSURE: 2411 -4315.38 -54.8277 -97.7933 -52.3339 -4449.51 15.8435 -98.1224 13.4845 -3897.87 ENERGY: 2411 3186.6697 4046.4180 5604.3494 12.6589 -110462.5128 4758.0248 0.0000 0.0000 0.0000 -92854.3920 0.0000 -92854.3920 -92854.3920 0.0000 -4213.2584 -4220.9225 369451.9076 -4213.2584 -4220.9225 PRESSURE: 2412 -4311 -54.6457 -102.218 -54.6457 -4433.42 8.34448 -102.218 8.34448 -3895.98 GPRESSURE: 2412 -4320.13 -57.0122 -99.4316 -53.0122 -4452.68 13.9414 -100.648 13.0837 -3908.65 ENERGY: 2412 3186.0888 4046.1300 5604.2782 12.7690 -110461.7044 4757.8188 0.0000 0.0000 0.0000 -92854.6196 0.0000 -92854.6196 -92854.6196 0.0000 -4213.4680 -4227.1533 369451.9076 -4213.4680 -4227.1533 PRESSURE: 2413 -4314.84 -58.7893 -105.298 -58.7893 -4431.26 4.18642 -105.298 4.18642 -3909.61 GPRESSURE: 2413 -4329.76 -61.4932 -102.755 -54.4831 -4459.12 10.1924 -105.746 12.3506 -3930.59 ENERGY: 2413 3191.1023 4047.6029 5604.2578 13.0656 -110460.2104 4757.9457 0.0000 0.0000 0.0000 -92846.2362 0.0000 -92846.2362 -92846.2362 0.0000 -4218.5712 -4239.8253 369451.9076 -4218.5712 -4239.8253 LINE MINIMIZER BRACKET: DX 0.00070072 0.00140144 DU -0.227609 8.38335 DUDX -2388.25 1729.49 10023.4 PRESSURE: 2414 -4310.98 -53.7812 -101.614 -53.7812 -4434.53 9.24435 -101.614 9.24435 -3893.98 GPRESSURE: 2414 -4318.14 -56.0819 -98.7679 -52.718 -4451.23 14.7545 -99.6121 13.2647 -3904.11 ENERGY: 2414 3186.0830 4046.1680 5604.3032 12.7196 -110462.0131 4757.8844 0.0000 0.0000 0.0000 -92854.8549 0.0000 -92854.8549 -92854.8549 0.0000 -4213.1611 -4224.4934 369451.9076 -4213.1611 -4224.4934 LINE MINIMIZER BRACKET: DX 0.000405758 0.000294962 DU -0.462978 0.23537 DUDX -2388.25 -5.57979 1729.49 LINE MINIMIZER REDUCING GRADIENT FROM 6872.12 TO 6.87212 PRESSURE: 2415 -4314.77 -50.8649 -97.5423 -50.8649 -4442.52 11.2575 -97.5423 11.2575 -3897.6 GPRESSURE: 2415 -4317.07 -54.0303 -95.9827 -49.3151 -4452.38 13.5494 -96.3295 13.6706 -3904.45 ENERGY: 2415 3187.4200 4044.4621 5604.3131 12.7660 -110465.0653 4757.9753 0.0000 0.0000 0.0000 -92858.1289 0.0000 -92858.1289 -92858.1289 0.0000 -4218.2971 -4224.6323 369451.9076 -4218.2971 -4224.6323 PRESSURE: 2416 -4320.25 -47.9065 -93.5728 -47.9065 -4451.83 13.2865 -93.5728 13.2865 -3903.02 GPRESSURE: 2416 -4316.17 -51.9017 -93.255 -45.8432 -4453.34 12.349 -93.1028 14.0843 -3904.95 ENERGY: 2416 3190.6830 4043.4897 5604.3644 12.8262 -110468.1581 4758.2454 0.0000 0.0000 0.0000 -92858.5494 0.0000 -92858.5494 -92858.5494 0.0000 -4225.0310 -4224.8231 369451.9076 -4225.0310 -4224.8231 PRESSURE: 2417 -4336.14 -41.9791 -85.646 -41.9791 -4475.45 17.2903 -85.646 17.2903 -3919.17 GPRESSURE: 2417 -4314.8 -47.5581 -87.6688 -38.8068 -4455.81 9.89289 -86.503 14.8763 -3906.37 ENERGY: 2417 3203.0100 4043.7469 5604.5905 12.9884 -110474.7716 4759.3547 0.0000 0.0000 0.0000 -92851.0811 0.0000 -92851.0811 -92851.0811 0.0000 -4243.5881 -4225.6627 369451.9076 -4243.5881 -4225.6627 LINE MINIMIZER BRACKET: DX 0.000680395 0.00136079 DU -0.420547 7.46833 DUDX -2774.72 1338.04 9633.38 PRESSURE: 2418 -4318.21 -48.9402 -94.925 -48.9402 -4448.44 12.6008 -94.925 12.6008 -3900.97 GPRESSURE: 2418 -4316.49 -52.6557 -94.1881 -47.0549 -4452.98 12.766 -94.2065 13.9504 -3904.78 ENERGY: 2418 3189.3500 4043.7397 5604.3422 12.8041 -110467.0912 4758.1324 0.0000 0.0000 0.0000 -92858.7228 0.0000 -92858.7228 -92858.7228 0.0000 -4222.5438 -4224.7486 369451.9076 -4222.5438 -4224.7486 LINE MINIMIZER BRACKET: DX 0.000447692 0.000232703 DU -0.593951 0.173404 DUDX -2774.72 -70.6566 1338.04 PRESSURE: 2419 -4318.4 -48.8467 -94.8 -48.8467 -4448.77 12.6642 -94.8 12.6642 -3901.16 GPRESSURE: 2419 -4316.44 -52.591 -94.1059 -46.9436 -4453.02 12.7189 -94.1058 13.9586 -3904.79 ENERGY: 2419 3189.4732 4043.7108 5604.3442 12.8062 -110467.1904 4758.1427 0.0000 0.0000 0.0000 -92858.7132 0.0000 -92858.7132 -92858.7132 0.0000 -4222.7764 -4224.7482 369451.9076 -4222.7764 -4224.7482 LINE MINIMIZER BRACKET: DX 0.000447692 2.32703e-05 DU -0.593951 0.00956481 DUDX -2774.72 -70.6566 70.1337 PRESSURE: 2420 -4318.23 -48.9286 -94.9113 -48.9286 -4448.47 12.6086 -94.9113 12.6086 -3901 GPRESSURE: 2420 -4316.48 -52.647 -94.1785 -47.0414 -4452.98 12.7629 -94.1953 13.9527 -3904.78 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2420 3189.3622 4043.7368 5604.3424 12.8043 -110467.1015 4758.1334 0.0000 0.0000 0.0000 -92858.7224 0.0000 -92858.7224 -92858.7224 0.0000 -4222.5674 -4224.7490 369451.9076 -4222.5674 -4224.7490 LINE MINIMIZER BRACKET: DX 0.000447692 2.32703e-06 DU -0.593951 0.000441735 DUDX -2774.72 -70.6566 -56.5837 PRESSURE: 2421 -4318.21 -48.9402 -94.925 -48.9402 -4448.44 12.6008 -94.925 12.6008 -3900.97 GPRESSURE: 2421 -4316.49 -52.6557 -94.1881 -47.0549 -4452.98 12.766 -94.2065 13.9504 -3904.78 ENERGY: 2421 3189.3500 4043.7397 5604.3422 12.8041 -110467.0912 4758.1324 0.0000 0.0000 0.0000 -92858.7228 0.0000 -92858.7228 -92858.7228 0.0000 -4222.5438 -4224.7486 369451.9076 -4222.5438 -4224.7486 LINE MINIMIZER REDUCING GRADIENT FROM 6820.4 TO 6.8204 PRESSURE: 2422 -4329.1 -47.9656 -96.6741 -47.9656 -4462.49 15.6163 -96.6741 15.6163 -3906.78 GPRESSURE: 2422 -4318.02 -50.8672 -96.7185 -45.8345 -4455.59 15.0065 -95.867 17.2441 -3900.39 ENERGY: 2422 3191.4803 4042.8194 5604.3420 12.7823 -110471.4057 4758.1296 0.0000 0.0000 0.0000 -92861.8521 0.0000 -92861.8521 -92861.8521 0.0000 -4232.7881 -4224.6648 369451.9076 -4232.7881 -4224.6648 PRESSURE: 2423 -4341.72 -46.9932 -98.2792 -46.9932 -4478.13 18.5313 -98.2792 18.5313 -3914.27 GPRESSURE: 2423 -4319.8 -49.055 -99.0731 -44.5894 -4458.36 17.137 -97.3523 20.4247 -3896.11 ENERGY: 2423 3195.7348 4042.5740 5604.3717 12.7802 -110475.8589 4758.3025 0.0000 0.0000 0.0000 -92862.0956 0.0000 -92862.0956 -92862.0956 0.0000 -4244.7053 -4224.7556 369451.9076 -4244.7053 -4224.7556 PRESSURE: 2424 -4371.47 -44.9415 -101.45 -44.9415 -4514.18 24.3499 -101.45 24.3499 -3934.41 GPRESSURE: 2424 -4323.43 -45.2556 -103.671 -41.9345 -4464.4 21.3523 -100.193 26.7783 -3887.94 ENERGY: 2424 3210.6331 4044.1069 5604.5216 12.8350 -110485.0119 4759.2052 0.0000 0.0000 0.0000 -92853.7101 0.0000 -92853.7101 -92853.7101 0.0000 -4273.3549 -4225.2559 369451.9076 -4273.3549 -4225.2559 LINE MINIMIZER BRACKET: DX 0.000677249 0.0013545 DU -0.243569 8.38555 DUDX -2519.24 1794.39 10479.9 PRESSURE: 2425 -4336.27 -47.3934 -97.6042 -47.3934 -4471.41 17.3438 -97.6042 17.3438 -3910.93 GPRESSURE: 2425 -4319.05 -49.8083 -98.0903 -45.1086 -4457.18 16.2742 -96.7303 19.1282 -3897.86 ENERGY: 2425 3193.7045 4042.5942 5604.3557 12.7787 -110473.9855 4758.2087 0.0000 0.0000 0.0000 -92862.3437 0.0000 -92862.3437 -92862.3437 0.0000 -4239.5369 -4224.6956 369451.9076 -4239.5369 -4224.6956 LINE MINIMIZER BRACKET: DX 0.000395162 0.000282087 DU -0.491675 0.248106 DUDX -2519.24 -4.27268 1794.39 LINE MINIMIZER REDUCING GRADIENT FROM 6603.66 TO 6.60366 PRESSURE: 2426 -4329.89 -47.2459 -96.973 -47.2459 -4466.24 15.9368 -96.973 15.9368 -3912.84 GPRESSURE: 2426 -4315.63 -49.2371 -97.9615 -45.5067 -4454.34 13.6891 -95.49 16.7508 -3900.42 ENERGY: 2426 3192.8547 4040.9300 5604.2599 12.7126 -110474.3091 4757.9374 0.0000 0.0000 0.0000 -92865.6145 0.0000 -92865.6145 -92865.6145 0.0000 -4236.3225 -4223.4635 369451.9076 -4236.3225 -4223.4635 PRESSURE: 2427 -4324.89 -47.1225 -96.319 -47.1225 -4462.52 14.6802 -96.319 14.6802 -3916.3 GPRESSURE: 2427 -4312.18 -48.6929 -97.7697 -45.9267 -4451.53 11.2418 -94.1893 14.5189 -3903.01 ENERGY: 2427 3193.7075 4039.8873 5604.1879 12.6710 -110474.6602 4757.8254 0.0000 0.0000 0.0000 -92866.3812 0.0000 -92866.3812 -92866.3812 0.0000 -4234.5702 -4222.2416 369451.9076 -4234.5702 -4222.2416 PRESSURE: 2428 -4319.7 -46.8043 -95.1062 -46.8043 -4459.57 11.8329 -95.1062 11.8329 -3928.09 GPRESSURE: 2428 -4305.9 -47.5504 -97.3368 -46.7036 -4446.16 6.00433 -91.5647 9.7124 -3908.43 ENERGY: 2428 3200.5243 4039.6682 5604.1153 12.6609 -110475.7898 4758.1073 0.0000 0.0000 0.0000 -92860.7138 0.0000 -92860.7138 -92860.7138 0.0000 -4235.7885 -4220.1646 369451.9076 -4235.7885 -4220.1646 LINE MINIMIZER BRACKET: DX 0.000675278 0.00135056 DU -0.766764 5.66744 DUDX -3016.83 578.266 7813.39 PRESSURE: 2429 -4325.58 -47.127 -96.462 -47.127 -4463.08 14.9086 -96.462 14.9086 -3915.64 GPRESSURE: 2429 -4312.71 -48.7679 -97.8385 -45.8411 -4452.04 11.6721 -94.4421 14.9126 -3902.61 ENERGY: 2429 3193.4442 4040.0196 5604.1983 12.6763 -110474.6047 4757.8328 0.0000 0.0000 0.0000 -92866.4334 0.0000 -92866.4334 -92866.4334 0.0000 -4234.7695 -4222.4526 369451.9076 -4234.7695 -4222.4526 LINE MINIMIZER BRACKET: DX 0.000561349 0.000113929 DU -0.818939 0.052175 DUDX -3016.83 -28.9899 578.266 PRESSURE: 2430 -4325.51 -47.1247 -96.4447 -47.1247 -4463.03 14.8783 -96.4447 14.8783 -3915.71 GPRESSURE: 2430 -4312.65 -48.7588 -97.828 -45.8475 -4452 11.6211 -94.4139 14.866 -3902.66 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2430 3193.4684 4040.0056 5604.1973 12.6757 -110474.6117 4757.8319 0.0000 0.0000 0.0000 -92866.4329 0.0000 -92866.4329 -92866.4329 0.0000 -4234.7493 -4222.4332 369451.9076 -4234.7493 -4222.4332 LINE MINIMIZER BRACKET: DX 0.000561349 1.13929e-05 DU -0.818939 0.000503545 DUDX -3016.83 -28.9899 31.7792 PRESSURE: 2431 -4325.57 -47.1252 -96.4566 -47.1252 -4463.07 14.9013 -96.4566 14.9013 -3915.66 GPRESSURE: 2431 -4312.7 -48.765 -97.8344 -45.8408 -4452.03 11.6608 -94.4342 14.9019 -3902.62 ENERGY: 2431 3193.4490 4040.0168 5604.1981 12.6762 -110474.6082 4757.8326 0.0000 0.0000 0.0000 -92866.4355 0.0000 -92866.4355 -92866.4355 0.0000 -4234.7677 -4222.4511 369451.9076 -4234.7677 -4222.4511 LINE MINIMIZER BRACKET: DX 2.25637e-06 9.13652e-06 DU -0.00205465 0.00255819 DUDX -28.9899 -16.972 31.7792 PRESSURE: 2432 -4325.56 -47.1259 -96.4564 -47.1259 -4463.07 14.899 -96.4564 14.899 -3915.66 GPRESSURE: 2432 -4312.69 -48.7652 -97.8348 -45.8421 -4452.03 11.6569 -94.4333 14.8983 -3902.63 ENERGY: 2432 3193.4509 4040.0157 5604.1980 12.6761 -110474.6079 4757.8325 0.0000 0.0000 0.0000 -92866.4346 0.0000 -92866.4346 -92866.4346 0.0000 -4234.7651 -4222.4485 369451.9076 -4234.7651 -4222.4485 LINE MINIMIZER BRACKET: DX 2.25637e-06 9.13652e-07 DU -0.00205465 0.000915645 DUDX -28.9899 -16.972 -12.105 PRESSURE: 2433 -4325.57 -47.1252 -96.4566 -47.1252 -4463.07 14.9013 -96.4566 14.9013 -3915.66 GPRESSURE: 2433 -4312.7 -48.765 -97.8344 -45.8408 -4452.03 11.6608 -94.4342 14.9019 -3902.62 ENERGY: 2433 3193.4490 4040.0168 5604.1981 12.6762 -110474.6082 4757.8326 0.0000 0.0000 0.0000 -92866.4355 0.0000 -92866.4355 -92866.4355 0.0000 -4234.7677 -4222.4511 369451.9076 -4234.7677 -4222.4511 LINE MINIMIZER REDUCING GRADIENT FROM 6064.16 TO 6.06416 PRESSURE: 2434 -4312.68 -46.2642 -95.1852 -46.2642 -4457.47 16.0809 -95.1852 16.0809 -3904.11 GPRESSURE: 2434 -4309.8 -47.3124 -97.9722 -44.577 -4454.71 11.8737 -94.6129 14.6415 -3900.02 ENERGY: 2434 3191.1865 4037.9988 5604.0869 12.6198 -110473.1832 4757.8734 0.0000 0.0000 0.0000 -92869.4178 0.0000 -92869.4178 -92869.4178 0.0000 -4224.7566 -4221.5119 369451.9076 -4224.7566 -4221.5119 PRESSURE: 2435 -4301.24 -45.2693 -93.8703 -45.2693 -4453.33 17.3116 -93.8703 17.3116 -3894.18 GPRESSURE: 2435 -4307.05 -45.7203 -98.0528 -43.1616 -4457.55 12.1238 -94.7465 14.4288 -3897.64 ENERGY: 2435 3190.6125 4036.5935 5604.0101 12.5804 -110471.9198 4758.0607 0.0000 0.0000 0.0000 -92870.0626 0.0000 -92870.0626 -92870.0626 0.0000 -4216.2531 -4220.7476 369451.9076 -4216.2531 -4220.7476 PRESSURE: 2436 -4282.38 -43.4151 -91.2946 -43.4151 -4449.24 19.879 -91.2946 19.879 -3878.98 GPRESSURE: 2436 -4301.69 -42.6585 -98.254 -40.443 -4463.51 12.7354 -95.0806 14.0933 -3893.35 ENERGY: 2436 3194.5443 4035.6230 5603.9599 12.5528 -110469.6720 4758.8986 0.0000 0.0000 0.0000 -92864.0933 0.0000 -92864.0933 -92864.0933 0.0000 -4203.5327 -4219.5170 369451.9076 -4203.5327 -4219.5170 LINE MINIMIZER BRACKET: DX 0.000694668 0.00138934 DU -0.644819 5.96926 DUDX -2616.8 842.233 7810.84 PRESSURE: 2437 -4303.85 -45.5035 -94.2093 -45.5035 -4454.15 17.0249 -94.2093 17.0249 -3896.44 GPRESSURE: 2437 -4307.71 -46.0976 -98.0603 -43.4971 -4456.83 12.0734 -94.7413 14.4881 -3898.23 ENERGY: 2437 3190.5958 4036.8722 5604.0253 12.5882 -110472.2141 4758.0026 0.0000 0.0000 0.0000 -92870.1300 0.0000 -92870.1300 -92870.1300 0.0000 -4218.1482 -4220.9219 369451.9076 -4218.1482 -4220.9219 LINE MINIMIZER BRACKET: DX 0.000529437 0.00016523 DU -0.712253 0.0674342 DUDX -2616.8 18.3449 842.233 PRESSURE: 2438 -4304.69 -45.5812 -94.3077 -45.5812 -4454.44 16.9292 -94.3077 16.9292 -3897.17 GPRESSURE: 2438 -4307.9 -46.2201 -98.054 -43.6073 -4456.61 12.0517 -94.7299 14.5021 -3898.41 ENERGY: 2438 3190.6107 4036.9688 5604.0305 12.5909 -110472.3031 4757.9858 0.0000 0.0000 0.0000 -92870.1163 0.0000 -92870.1163 -92870.1163 0.0000 -4218.7658 -4220.9716 369451.9076 -4218.7658 -4220.9716 LINE MINIMIZER BRACKET: DX 5.29437e-05 0.00016523 DU -0.0136808 0.0674342 DUDX -245.446 18.3449 842.233 PRESSURE: 2439 -4303.94 -45.5056 -94.2207 -45.5056 -4454.19 17.0118 -94.2207 17.0118 -3896.51 GPRESSURE: 2439 -4307.73 -46.104 -98.0612 -43.5023 -4456.81 12.0679 -94.7417 14.486 -3898.25 ENERGY: 2439 3190.5969 4036.8817 5604.0258 12.5885 -110472.2244 4758.0008 0.0000 0.0000 0.0000 -92870.1307 0.0000 -92870.1307 -92870.1307 0.0000 -4218.2111 -4220.9283 369451.9076 -4218.2111 -4220.9283 LINE MINIMIZER BRACKET: DX 4.76494e-05 5.29437e-06 DU -0.0143762 0.000695404 DUDX -245.446 -8.04266 18.3449 PRESSURE: 2440 -4303.93 -45.5049 -94.2197 -45.5049 -4454.18 17.0128 -94.2197 17.0128 -3896.5 GPRESSURE: 2440 -4307.72 -46.1029 -98.0613 -43.5012 -4456.81 12.0681 -94.7419 14.4858 -3898.25 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2440 3190.5968 4036.8807 5604.0257 12.5885 -110472.2234 4758.0010 0.0000 0.0000 0.0000 -92870.1307 0.0000 -92870.1307 -92870.1307 0.0000 -4218.2049 -4220.9277 369451.9076 -4218.2049 -4220.9277 LINE MINIMIZER BRACKET: DX 4.76494e-05 5.29437e-07 DU -0.0143762 2.09478e-05 DUDX -245.446 -8.04266 -5.40392 PRESSURE: 2441 -4303.94 -45.5056 -94.2207 -45.5056 -4454.19 17.0118 -94.2207 17.0118 -3896.51 GPRESSURE: 2441 -4307.73 -46.104 -98.0612 -43.5023 -4456.81 12.0679 -94.7417 14.486 -3898.25 ENERGY: 2441 3190.5969 4036.8817 5604.0258 12.5885 -110472.2244 4758.0008 0.0000 0.0000 0.0000 -92870.1307 0.0000 -92870.1307 -92870.1307 0.0000 -4218.2111 -4220.9283 369451.9076 -4218.2111 -4220.9283 LINE MINIMIZER REDUCING GRADIENT FROM 6378.69 TO 6.37869 PRESSURE: 2442 -4304.35 -47.2206 -94.1591 -47.2206 -4456.41 18.2722 -94.1591 18.2722 -3895.45 GPRESSURE: 2442 -4309.87 -47.1436 -97.4213 -45.0498 -4458.42 13.4555 -94.8513 15.5245 -3896.42 ENERGY: 2442 3190.3512 4037.2678 5603.9169 12.5793 -110475.1517 4757.9814 0.0000 0.0000 0.0000 -92873.0551 0.0000 -92873.0551 -92873.0551 0.0000 -4218.7368 -4221.5667 369451.9076 -4218.7368 -4221.5667 PRESSURE: 2443 -4306.2 -49.0468 -94.2453 -49.0468 -4460.05 19.5328 -94.2453 19.5328 -3896.1 GPRESSURE: 2443 -4312.08 -48.2726 -96.9146 -46.6827 -4460.1 14.8702 -95.0917 16.5771 -3894.82 ENERGY: 2443 3192.0353 4038.3031 5603.8473 12.5827 -110478.1624 4758.1114 0.0000 0.0000 0.0000 -92873.2827 0.0000 -92873.2827 -92873.2827 0.0000 -4220.7828 -4222.3335 369451.9076 -4220.7828 -4222.3335 PRESSURE: 2444 -4314.27 -52.6714 -94.5465 -52.6714 -4471.93 21.9748 -94.5465 21.9748 -3902.23 GPRESSURE: 2444 -4316.76 -50.459 -95.9667 -49.879 -4464.06 17.6896 -95.6388 18.6744 -3892.06 ENERGY: 2444 3201.2157 4042.3245 5603.8268 12.6276 -110484.4950 4758.8463 0.0000 0.0000 0.0000 -92865.6541 0.0000 -92865.6541 -92865.6541 0.0000 -4229.4777 -4224.2907 369451.9076 -4229.4777 -4224.2907 LINE MINIMIZER BRACKET: DX 0.000666263 0.00133253 DU -0.227605 7.62862 DUDX -2366.43 1662.86 9791.13 PRESSURE: 2445 -4305.25 -48.3049 -94.2129 -48.3049 -4458.37 19.0115 -94.2129 19.0115 -3895.65 GPRESSURE: 2445 -4311.14 -47.8184 -97.1311 -46.0238 -4459.39 14.2822 -94.9964 16.1396 -3895.48 ENERGY: 2445 3191.1022 4037.7948 5603.8714 12.5798 -110476.9075 4758.0389 0.0000 0.0000 0.0000 -92873.5204 0.0000 -92873.5204 -92873.5204 0.0000 -4219.7541 -4222.0039 369451.9076 -4219.7541 -4222.0039 LINE MINIMIZER BRACKET: DX 0.000389906 0.000276357 DU -0.46526 0.237655 DUDX -2366.43 -10.414 1662.86 PRESSURE: 2446 -4305.33 -48.3912 -94.2294 -48.3912 -4458.54 19.0632 -94.2294 19.0632 -3895.69 GPRESSURE: 2446 -4311.23 -47.8759 -97.1225 -46.1023 -4459.48 14.3403 -95.0186 16.1827 -3895.42 ENERGY: 2446 3191.1806 4037.8406 5603.8687 12.5800 -110477.0404 4758.0450 0.0000 0.0000 0.0000 -92873.5256 0.0000 -92873.5256 -92873.5256 0.0000 -4219.8536 -4222.0448 369451.9076 -4219.8536 -4222.0448 LINE MINIMIZER BRACKET: DX 2.76357e-05 0.000248721 DU -0.0052128 0.242867 DUDX -10.414 156.816 1662.86 PRESSURE: 2447 -4305.31 -48.3664 -94.225 -48.3664 -4458.5 19.0589 -94.225 19.0589 -3895.69 GPRESSURE: 2447 -4311.21 -47.8576 -97.1231 -46.0789 -4459.45 14.334 -95.0134 16.1804 -3895.44 ENERGY: 2447 3191.1625 4037.8301 5603.8693 12.5799 -110477.0101 4758.0436 0.0000 0.0000 0.0000 -92873.5247 0.0000 -92873.5247 -92873.5247 0.0000 -4219.8308 -4222.0357 369451.9076 -4219.8308 -4222.0357 LINE MINIMIZER BRACKET: DX 6.27274e-06 0.000248721 DU -0.000854302 0.242867 DUDX 118.807 156.816 1662.86 PRESSURE: 2448 -4305.33 -48.3912 -94.2294 -48.3912 -4458.54 19.0632 -94.2294 19.0632 -3895.69 GPRESSURE: 2448 -4311.23 -47.8759 -97.1225 -46.1023 -4459.48 14.3403 -95.0186 16.1827 -3895.42 ENERGY: 2448 3191.1806 4037.8406 5603.8687 12.5800 -110477.0404 4758.0450 0.0000 0.0000 0.0000 -92873.5256 0.0000 -92873.5256 -92873.5256 0.0000 -4219.8536 -4222.0448 369451.9076 -4219.8536 -4222.0448 LINE MINIMIZER REDUCING GRADIENT FROM 6672.43 TO 6.67243 PRESSURE: 2449 -4307.78 -44.9959 -97.5962 -44.9959 -4462.21 17.9742 -97.5962 17.9742 -3898.66 GPRESSURE: 2449 -4307.83 -44.276 -99.4857 -43.9813 -4458.08 14.6663 -97.5167 16.0308 -3893.99 ENERGY: 2449 3192.3185 4039.4642 5603.8289 12.6026 -110482.7682 4758.0533 0.0000 0.0000 0.0000 -92876.5008 0.0000 -92876.5008 -92876.5008 0.0000 -4222.8807 -4219.9671 369451.9076 -4222.8807 -4219.9671 PRESSURE: 2450 -4311.76 -41.6261 -100.995 -41.6261 -4467.36 16.8431 -100.995 16.8431 -3903.35 GPRESSURE: 2450 -4304.52 -40.6812 -101.873 -41.8769 -4456.73 14.9526 -100.043 15.8433 -3892.76 TIMING: 2450 CPU: 27.9015, 0.0110633/step Wall: 27.9015, 0.0110634/step, 0.00476339 hours remaining, 3768.484375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2450 3195.2698 4041.6789 5603.8182 12.6421 -110488.5889 4758.2229 0.0000 0.0000 0.0000 -92876.9571 0.0000 -92876.9571 -92876.9571 0.0000 -4227.4934 -4218.0050 369451.9076 -4227.4934 -4218.0050 PRESSURE: 2451 -4324.55 -34.8884 -107.703 -34.8884 -4482.54 14.4071 -107.703 14.4071 -3917.8 GPRESSURE: 2451 -4298.46 -33.4508 -106.522 -37.6477 -4454.53 15.3971 -105.04 15.3367 -3890.75 ENERGY: 2451 3206.6283 4047.8846 5603.8833 12.7713 -110500.6837 4759.0792 0.0000 0.0000 0.0000 -92870.4370 0.0000 -92870.4370 -92870.4370 0.0000 -4241.6334 -4214.5814 369451.9076 -4241.6334 -4214.5814 LINE MINIMIZER BRACKET: DX 0.000636441 0.00127288 DU -0.456303 6.52004 DUDX -2741.65 1204.6 9167.61 PRESSURE: 2452 -4310.31 -42.6574 -99.9436 -42.6574 -4465.58 17.2108 -99.9436 17.2108 -3901.65 GPRESSURE: 2452 -4305.51 -41.7857 -101.142 -42.5127 -4457.14 14.8746 -99.2649 15.9121 -3893.08 ENERGY: 2452 3194.1494 4040.9211 5603.8184 12.6279 -110486.7253 4758.1519 0.0000 0.0000 0.0000 -92877.0565 0.0000 -92877.0565 -92877.0565 0.0000 -4225.8468 -4218.5780 369451.9076 -4225.8468 -4218.5780 LINE MINIMIZER BRACKET: DX 0.000436953 0.000199488 DU -0.555743 0.09944 DUDX -2741.65 -34.1906 1204.6 PRESSURE: 2453 -4310.44 -42.565 -100.05 -42.565 -4465.75 17.1763 -100.05 17.1763 -3901.81 GPRESSURE: 2453 -4305.41 -41.686 -101.216 -42.4595 -4457.1 14.8849 -99.3427 15.906 -3893.04 ENERGY: 2453 3194.2534 4040.9943 5603.8183 12.6293 -110486.9066 4758.1582 0.0000 0.0000 0.0000 -92877.0531 0.0000 -92877.0531 -92877.0531 0.0000 -4225.9995 -4218.5153 369451.9076 -4225.9995 -4218.5153 LINE MINIMIZER BRACKET: DX 0.000436953 1.99488e-05 DU -0.555743 0.00343927 DUDX -2741.65 -34.1906 89.6393 PRESSURE: 2454 -4310.32 -42.6477 -99.957 -42.6477 -4465.59 17.2113 -99.957 17.2113 -3901.67 GPRESSURE: 2454 -4305.5 -41.7754 -101.152 -42.5071 -4457.13 14.8795 -99.2755 15.9154 -3893.07 ENERGY: 2454 3194.1598 4040.9284 5603.8184 12.6281 -110486.7414 4758.1525 0.0000 0.0000 0.0000 -92877.0543 0.0000 -92877.0543 -92877.0543 0.0000 -4225.8599 -4218.5696 369451.9076 -4225.8599 -4218.5696 LINE MINIMIZER BRACKET: DX 0.000436953 1.99488e-06 DU -0.555743 0.00218801 DUDX -2741.65 -34.1906 -21.8104 PRESSURE: 2455 -4310.31 -42.6574 -99.9436 -42.6574 -4465.58 17.2108 -99.9436 17.2108 -3901.65 GPRESSURE: 2455 -4305.51 -41.7857 -101.142 -42.5127 -4457.14 14.8746 -99.2649 15.9121 -3893.08 ENERGY: 2455 3194.1494 4040.9211 5603.8184 12.6279 -110486.7253 4758.1519 0.0000 0.0000 0.0000 -92877.0565 0.0000 -92877.0565 -92877.0565 0.0000 -4225.8468 -4218.5780 369451.9076 -4225.8468 -4218.5780 LINE MINIMIZER REDUCING GRADIENT FROM 6667.52 TO 6.66752 PRESSURE: 2456 -4312.8 -43.054 -101.877 -43.054 -4467.25 15.7717 -101.877 15.7717 -3905.21 GPRESSURE: 2456 -4307.34 -42.1001 -104.013 -44.1968 -4460.9 15.1101 -103.219 16.182 -3899.31 ENERGY: 2456 3193.0424 4041.8889 5603.7970 12.6927 -110490.1396 4758.5386 0.0000 0.0000 0.0000 -92880.1800 0.0000 -92880.1800 -92880.1800 0.0000 -4228.4215 -4222.5184 369451.9076 -4228.4215 -4222.5184 PRESSURE: 2457 -4316.73 -43.3763 -103.873 -43.3763 -4470.45 14.2752 -103.873 14.2752 -3910.38 GPRESSURE: 2457 -4309.18 -42.3367 -106.925 -45.8151 -4464.78 15.3009 -107.223 16.4029 -3905.64 ENERGY: 2457 3193.6493 4043.4004 5603.7999 12.7795 -110493.6425 4759.0843 0.0000 0.0000 0.0000 -92880.9291 0.0000 -92880.9291 -92880.9291 0.0000 -4232.5194 -4226.5320 369451.9076 -4232.5194 -4226.5320 PRESSURE: 2458 -4329.26 -44.211 -107.971 -44.211 -4481.23 11.3774 -107.971 11.3774 -3925.45 GPRESSURE: 2458 -4313.27 -43.02 -112.776 -49.2715 -4472.65 15.8446 -115.296 17.0215 -3918.47 ENERGY: 2458 3200.0208 4048.0576 5603.8789 13.0187 -110500.9705 4760.6879 0.0000 0.0000 0.0000 -92875.3067 0.0000 -92875.3067 -92875.3067 0.0000 -4245.3154 -4234.7949 369451.9076 -4245.3154 -4234.7949 LINE MINIMIZER BRACKET: DX 0.000639382 0.00127876 DU -0.749125 5.62242 DUDX -2986.63 711.601 8182.79 PRESSURE: 2459 -4315.83 -43.3164 -103.501 -43.3164 -4469.73 14.5658 -103.501 14.5658 -3909.27 GPRESSURE: 2459 -4308.78 -42.2921 -106.384 -45.5081 -4464.04 15.2727 -106.474 16.368 -3904.42 ENERGY: 2459 3193.4032 4043.0731 5603.7974 12.7614 -110492.9549 4758.9687 0.0000 0.0000 0.0000 -92880.9510 0.0000 -92880.9510 -92880.9510 0.0000 -4231.6089 -4225.7476 369451.9076 -4231.6089 -4225.7476 LDB: ============= START OF LOAD BALANCING ============== 29.7359 LDB: ============== END OF LOAD BALANCING =============== 29.736 LDB: =============== DONE WITH MIGRATION ================ 29.737 LINE MINIMIZER BRACKET: DX 0.000518583 0.000120798 DU -0.771028 0.0219034 DUDX -2986.63 11.2957 711.601 Info: useSync: 1 useProxySync: 0 PRESSURE: 2460 -4315.49 -43.2975 -103.333 -43.2975 -4469.43 14.6844 -103.333 14.6844 -3908.84 GPRESSURE: 2460 -4308.65 -42.28 -106.143 -45.3843 -4463.72 15.2543 -106.144 16.3471 -3903.93 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2460 3193.3164 4042.9386 5603.7967 12.7539 -110492.6798 4758.9208 0.0000 0.0000 0.0000 -92880.9534 0.0000 -92880.9534 -92880.9534 0.0000 -4231.2547 -4225.4329 369451.9076 -4231.2547 -4225.4329 LINE MINIMIZER BRACKET: DX 0.000466725 5.18583e-05 DU -0.773443 0.00241506 DUDX -2986.63 -289.003 11.2957 PRESSURE: 2461 -4315.64 -43.3201 -103.397 -43.3201 -4469.56 14.6328 -103.397 14.6328 -3909.02 GPRESSURE: 2461 -4308.71 -42.2998 -106.238 -45.4516 -4463.86 15.2622 -106.278 16.3549 -3904.14 ENERGY: 2461 3193.3524 4042.9961 5603.7970 12.7571 -110492.7987 4758.9413 0.0000 0.0000 0.0000 -92880.9549 0.0000 -92880.9549 -92880.9549 0.0000 -4231.4065 -4225.5688 369451.9076 -4231.4065 -4225.5688 LINE MINIMIZER BRACKET: DX 2.23308e-05 2.95276e-05 DU -0.00145984 0.0038749 DUDX -289.003 -159.654 11.2957 PRESSURE: 2462 -4315.7 -43.324 -103.426 -43.324 -4469.61 14.6079 -103.426 14.6079 -3909.09 GPRESSURE: 2462 -4308.74 -42.303 -106.279 -45.4719 -4463.91 15.2585 -106.333 16.3524 -3904.22 ENERGY: 2462 3193.3660 4043.0171 5603.7971 12.7583 -110492.8459 4758.9488 0.0000 0.0000 0.0000 -92880.9586 0.0000 -92880.9586 -92880.9586 0.0000 -4231.4662 -4225.6223 369451.9076 -4231.4662 -4225.6223 LINE MINIMIZER BRACKET: DX 8.10323e-06 2.14243e-05 DU -0.00373075 0.00760565 DUDX -159.654 -112.748 11.2957 PRESSURE: 2463 -4315.71 -43.3224 -103.436 -43.3224 -4469.62 14.6023 -103.436 14.6023 -3909.11 GPRESSURE: 2463 -4308.74 -42.3011 -106.292 -45.4755 -4463.92 15.2596 -106.351 16.354 -3904.24 ENERGY: 2463 3193.3704 4043.0238 5603.7972 12.7587 -110492.8573 4758.9512 0.0000 0.0000 0.0000 -92880.9561 0.0000 -92880.9561 -92880.9561 0.0000 -4231.4815 -4225.6356 369451.9076 -4231.4815 -4225.6356 LINE MINIMIZER BRACKET: DX 8.10323e-06 2.58211e-06 DU -0.00373075 0.00248195 DUDX -159.654 -112.748 -97.8059 PRESSURE: 2464 -4315.7 -43.324 -103.426 -43.324 -4469.61 14.6079 -103.426 14.6079 -3909.09 GPRESSURE: 2464 -4308.74 -42.303 -106.279 -45.4719 -4463.91 15.2585 -106.333 16.3524 -3904.22 ENERGY: 2464 3193.3660 4043.0171 5603.7971 12.7583 -110492.8458 4758.9488 0.0000 0.0000 0.0000 -92880.9586 0.0000 -92880.9586 -92880.9586 0.0000 -4231.4662 -4225.6223 369451.9076 -4231.4662 -4225.6223 LINE MINIMIZER REDUCING GRADIENT FROM 6053.2 TO 6.0532 PRESSURE: 2465 -4309.73 -42.6165 -100.124 -42.6165 -4463.79 15.2504 -100.124 15.2504 -3902.59 GPRESSURE: 2465 -4309.72 -41.4237 -103.286 -45.3465 -4464.64 15.28 -104.559 16.6742 -3902.33 ENERGY: 2465 3190.3112 4042.7740 5603.7587 12.8102 -110492.5531 4759.0612 0.0000 0.0000 0.0000 -92883.8379 0.0000 -92883.8379 -92883.8379 0.0000 -4225.3698 -4225.5624 369451.9076 -4225.3698 -4225.5624 PRESSURE: 2466 -4305.04 -41.9638 -96.7955 -41.9638 -4459.44 15.9317 -96.7955 15.9317 -3897.61 GPRESSURE: 2466 -4310.71 -40.5845 -100.253 -45.2738 -4465.6 15.3724 -102.755 17.061 -3900.62 ENERGY: 2466 3188.9449 4043.0577 5603.7473 12.8834 -110492.3819 4759.3183 0.0000 0.0000 0.0000 -92884.4303 0.0000 -92884.4303 -92884.4303 0.0000 -4220.6950 -4225.6417 369451.9076 -4220.6950 -4225.6417 PRESSURE: 2467 -4299.65 -40.835 -90.0925 -40.835 -4454.88 17.0561 -90.0925 17.0561 -3892.38 GPRESSURE: 2467 -4312.93 -39.0751 -94.1031 -45.3141 -4467.96 15.3956 -99.1227 17.6901 -3897.87 ENERGY: 2467 3191.2958 4045.2032 5603.8065 13.0931 -110492.4525 4760.2995 0.0000 0.0000 0.0000 -92878.7544 0.0000 -92878.7544 -92878.7544 0.0000 -4215.6375 -4226.2507 369451.9076 -4215.6375 -4226.2507 LINE MINIMIZER BRACKET: DX 0.000665304 0.00133061 DU -0.592349 5.67587 DUDX -2582.63 902.481 7936.9 PRESSURE: 2468 -4306.1 -42.1209 -97.6174 -42.1209 -4460.45 15.7738 -97.6174 15.7738 -3898.7 GPRESSURE: 2468 -4310.46 -40.7861 -101.002 -45.2836 -4465.38 15.359 -103.193 16.9754 -3901.01 ENERGY: 2468 3189.1296 4042.9367 5603.7476 12.8630 -110492.4222 4759.2395 0.0000 0.0000 0.0000 -92884.5058 0.0000 -92884.5058 -92884.5058 0.0000 -4221.7470 -4225.6167 369451.9076 -4221.7470 -4225.6167 LINE MINIMIZER BRACKET: DX 0.000497852 0.000167452 DU -0.667859 0.0755093 DUDX -2582.63 23.7537 902.481 PRESSURE: 2469 -4306.42 -42.1767 -97.8532 -42.1767 -4460.77 15.7305 -97.8532 15.7305 -3899.05 GPRESSURE: 2469 -4310.37 -40.857 -101.216 -45.2958 -4465.32 15.3575 -103.316 16.9541 -3901.14 ENERGY: 2469 3189.2051 4042.9072 5603.7480 12.8572 -110492.4371 4759.2180 0.0000 0.0000 0.0000 -92884.5016 0.0000 -92884.5016 -92884.5016 0.0000 -4222.0787 -4225.6121 369451.9076 -4222.0787 -4225.6121 LINE MINIMIZER BRACKET: DX 4.97852e-05 0.000167452 DU -0.00413795 0.0755093 DUDX -237.188 23.7537 902.481 PRESSURE: 2470 -4306.12 -42.1311 -97.6426 -42.1311 -4460.48 15.7675 -97.6426 15.7675 -3898.73 GPRESSURE: 2470 -4310.44 -40.7979 -101.025 -45.2886 -4465.37 15.3574 -103.206 16.9715 -3901.02 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2470 3189.1375 4042.9333 5603.7476 12.8623 -110492.4160 4759.2371 0.0000 0.0000 0.0000 -92884.4982 0.0000 -92884.4982 -92884.4982 0.0000 -4221.7754 -4225.6082 369451.9076 -4221.7754 -4225.6082 LINE MINIMIZER BRACKET: DX 5.53283e-06 0.000167452 DU -0.00760301 0.0755093 DUDX -5.24733 23.7537 902.481 LINE MINIMIZER REDUCING GRADIENT FROM 7150.93 TO 7.15093 PRESSURE: 2471 -4305.63 -41.9738 -100.782 -41.9738 -4462.08 17.8499 -100.782 17.8499 -3897.93 GPRESSURE: 2471 -4311.88 -41.0072 -102.75 -45.9407 -4468.24 17.3557 -105.099 18.1419 -3902.14 ENERGY: 2471 3187.7722 4042.9139 5603.7296 12.8922 -110494.3984 4759.3775 0.0000 0.0000 0.0000 -92887.7130 0.0000 -92887.7130 -92887.7130 0.0000 -4221.8764 -4227.4225 369451.9076 -4221.8764 -4227.4225 PRESSURE: 2472 -4306.56 -41.8678 -104.026 -41.8678 -4465.32 19.9409 -104.026 19.9409 -3898.81 GPRESSURE: 2472 -4313.34 -41.2512 -104.563 -46.6466 -4471.31 19.3684 -107.101 19.3424 -3903.39 ENERGY: 2472 3188.0341 4043.4553 5603.7434 12.9354 -110496.5120 4759.6980 0.0000 0.0000 0.0000 -92888.6458 0.0000 -92888.6458 -92888.6458 0.0000 -4223.5632 -4229.3434 369451.9076 -4223.5632 -4229.3434 PRESSURE: 2473 -4312.74 -41.7923 -110.502 -41.7923 -4476.29 23.8881 -110.502 23.8881 -3905.47 GPRESSURE: 2473 -4316.3 -41.8873 -108.105 -48.2092 -4477.57 23.2225 -111.092 21.5598 -3906.02 ENERGY: 2473 3193.4685 4046.2212 5603.8653 13.0622 -110500.9787 4760.9290 0.0000 0.0000 0.0000 -92883.4325 0.0000 -92883.4325 -92883.4325 0.0000 -4231.4981 -4233.2991 369451.9076 -4231.4981 -4233.2991 LINE MINIMIZER BRACKET: DX 0.000599051 0.0011981 DU -0.932719 5.21328 DUDX -3331.36 515.372 8323.57 PRESSURE: 2474 -4306.34 -41.8733 -103.633 -41.8733 -4464.77 19.7033 -103.633 19.7033 -3898.56 GPRESSURE: 2474 -4313.13 -41.2114 -104.348 -46.5502 -4470.87 19.1382 -106.862 19.2144 -3903.18 ENERGY: 2474 3187.9128 4043.3574 5603.7399 12.9293 -110496.2027 4759.6480 0.0000 0.0000 0.0000 -92888.6152 0.0000 -92888.6152 -92888.6152 0.0000 -4223.2262 -4229.0577 369451.9076 -4223.2262 -4229.0577 LINE MINIMIZER BRACKET: DX 7.44882e-05 0.0011981 DU -0.0305119 5.21328 DUDX 35.0053 515.372 8323.57 PRESSURE: 2475 -4306.56 -41.8678 -104.026 -41.8678 -4465.32 19.9409 -104.026 19.9409 -3898.81 GPRESSURE: 2475 -4313.34 -41.2512 -104.563 -46.6466 -4471.31 19.3684 -107.101 19.3424 -3903.39 ENERGY: 2475 3188.0341 4043.4553 5603.7434 12.9354 -110496.5120 4759.6980 0.0000 0.0000 0.0000 -92888.6458 0.0000 -92888.6458 -92888.6458 0.0000 -4223.5632 -4229.3434 369451.9076 -4223.5632 -4229.3434 LINE MINIMIZER REDUCING GRADIENT FROM 7313.24 TO 7.31324 PRESSURE: 2476 -4309.94 -40.4854 -105.392 -40.4854 -4468.87 16.5424 -105.392 16.5424 -3904.83 GPRESSURE: 2476 -4310.92 -41.4441 -105.78 -46.8569 -4470.68 16.4506 -108.116 16.0789 -3904.66 ENERGY: 2476 3189.8387 4043.8096 5603.6965 12.8902 -110502.0359 4760.1788 0.0000 0.0000 0.0000 -92891.6221 0.0000 -92891.6221 -92891.6221 0.0000 -4227.8832 -4228.7526 369451.9076 -4227.8832 -4228.7526 PRESSURE: 2477 -4314.86 -39.047 -106.877 -39.047 -4474.15 13.1133 -106.877 13.1133 -3912.69 GPRESSURE: 2477 -4308.47 -41.5838 -107.093 -47.0253 -4470.17 13.516 -109.248 12.7875 -3906.05 ENERGY: 2477 3193.4847 4044.7026 5603.6773 12.8586 -110507.6911 4760.8657 0.0000 0.0000 0.0000 -92892.1023 0.0000 -92892.1023 -92892.1023 0.0000 -4233.8997 -4228.2297 369451.9076 -4233.8997 -4228.2297 PRESSURE: 2478 -4329.3 -36.3992 -109.704 -36.3992 -4489.63 6.1608 -109.704 6.1608 -3933.66 GPRESSURE: 2478 -4303.52 -42.1048 -109.468 -47.6534 -4469.27 7.59099 -111.328 6.19447 -3908.93 ENERGY: 2478 3206.3271 4048.1065 5603.7207 12.8369 -110519.2920 4762.9309 0.0000 0.0000 0.0000 -92885.3700 0.0000 -92885.3700 -92885.3700 0.0000 -4250.8628 -4227.2413 369451.9076 -4250.8628 -4227.2413 LINE MINIMIZER BRACKET: DX 0.000568159 0.00113632 DU -0.480187 6.73226 DUDX -2945.34 1459.84 10430.8 PRESSURE: 2479 -4313.12 -39.5002 -106.382 -39.5002 -4472.29 14.2183 -106.382 14.2183 -3910.01 GPRESSURE: 2479 -4309.24 -41.5343 -106.657 -46.9675 -4470.31 14.4639 -108.861 13.8461 -3905.61 ENERGY: 2479 3192.1306 4044.3615 5603.6804 12.8671 -110505.8839 4760.6248 0.0000 0.0000 0.0000 -92892.2194 0.0000 -92892.2194 -92892.2194 0.0000 -4231.8092 -4228.3869 369451.9076 -4231.8092 -4228.3869 LDB: ============= START OF LOAD BALANCING ============== 29.9551 LDB: Largest compute 3899 load 0.023638 is 12.4% of average load 0.189962 LDB: Average compute 0.005211 is 2.7% of average load 0.189962 LDB: TIME 29.9576 LOAD: AVG 0.189962 MAX 0.20781 PROXIES: TOTAL 779 MAXPE 7 MAXPATCH 8 None MEM: 3768.48 MB LDB: TIME 29.9602 LOAD: AVG 0.189962 MAX 0.20781 PROXIES: TOTAL 1254 MAXPE 17 MAXPATCH 15 RefineTorusLB MEM: 3768.48 MB LDB: TIME 29.9652 LOAD: AVG 0.189962 MAX 0.199196 PROXIES: TOTAL 1253 MAXPE 17 MAXPATCH 15 RefineTorusLB MEM: 3768.48 MB LDB: ============== END OF LOAD BALANCING =============== 29.9677 LDB: =============== DONE WITH MIGRATION ================ 29.9698 LINE MINIMIZER BRACKET: DX 0.000388242 0.000179918 DU -0.597337 0.117151 DUDX -2945.34 59.9868 1459.84 Info: useSync: 1 useProxySync: 0 PRESSURE: 2480 -4312.82 -39.5797 -106.271 -39.5797 -4471.94 14.4439 -106.271 14.4439 -3909.44 GPRESSURE: 2480 -4309.46 -41.5053 -106.557 -46.937 -4470.37 14.654 -108.775 14.0601 -3905.5 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2480 3191.8627 4044.2950 5603.6815 12.8691 -110505.5153 4760.5757 0.0000 0.0000 0.0000 -92892.2313 0.0000 -92892.2313 -92892.2313 0.0000 -4231.4009 -4228.4423 369451.9076 -4231.4009 -4228.4423 LINE MINIMIZER BRACKET: DX 0.000349417 3.88242e-05 DU -0.609183 0.0118455 DUDX -2945.34 -241.358 59.9868 PRESSURE: 2481 -4312.89 -39.5628 -106.29 -39.5628 -4472.01 14.3942 -106.29 14.3942 -3909.56 GPRESSURE: 2481 -4309.41 -41.5131 -106.575 -46.9438 -4470.35 14.6122 -108.789 14.0125 -3905.52 ENERGY: 2481 3191.9211 4044.3095 5603.6812 12.8687 -110505.5930 4760.5865 0.0000 0.0000 0.0000 -92892.2260 0.0000 -92892.2260 -92892.2260 0.0000 -4231.4865 -4228.4264 369451.9076 -4231.4865 -4228.4264 LINE MINIMIZER BRACKET: DX 0.000349417 8.57377e-06 DU -0.609183 0.00526861 DUDX -2945.34 -241.358 -174.836 PRESSURE: 2482 -4312.82 -39.5797 -106.271 -39.5797 -4471.94 14.4439 -106.271 14.4439 -3909.44 GPRESSURE: 2482 -4309.46 -41.5053 -106.557 -46.937 -4470.37 14.654 -108.775 14.0601 -3905.5 ENERGY: 2482 3191.8627 4044.2950 5603.6815 12.8691 -110505.5153 4760.5757 0.0000 0.0000 0.0000 -92892.2313 0.0000 -92892.2313 -92892.2313 0.0000 -4231.4009 -4228.4422 369451.9076 -4231.4009 -4228.4422 LINE MINIMIZER REDUCING GRADIENT FROM 5778.59 TO 5.77859 PRESSURE: 2483 -4316.9 -42.2557 -104.97 -42.2557 -4470.81 15.8951 -104.97 15.8951 -3908.64 GPRESSURE: 2483 -4312.59 -43.7546 -105.772 -48.7801 -4468.79 15.6514 -108.513 14.3396 -3901.78 ENERGY: 2483 3192.5703 4043.1420 5603.6514 12.7800 -110508.2188 4761.0382 0.0000 0.0000 0.0000 -92895.0368 0.0000 -92895.0368 -92895.0368 0.0000 -4232.1163 -4227.7231 369451.9076 -4232.1163 -4227.7231 PRESSURE: 2484 -4322.2 -44.9389 -103.582 -44.9389 -4470.83 17.325 -103.582 17.325 -3909.33 GPRESSURE: 2484 -4315.84 -46.0097 -104.881 -50.6248 -4467.24 16.6292 -108.162 14.6076 -3898.29 ENERGY: 2484 3194.7388 4042.5207 5603.6464 12.7239 -110511.0530 4761.6479 0.0000 0.0000 0.0000 -92895.7754 0.0000 -92895.7754 -92895.7754 0.0000 -4234.1227 -4227.1260 369451.9076 -4234.1227 -4227.1260 PRESSURE: 2485 -4335.92 -50.4888 -100.714 -50.4888 -4474.23 20.2164 -100.714 20.2164 -3914.96 GPRESSURE: 2485 -4322.07 -50.7066 -102.965 -54.5175 -4464.13 18.6534 -107.396 15.1983 -3891.72 ENERGY: 2485 3203.4655 4042.8695 5603.7119 12.7111 -110516.8544 4763.3560 0.0000 0.0000 0.0000 -92890.7403 0.0000 -92890.7403 -92890.7403 0.0000 -4241.7033 -4225.9715 369451.9076 -4241.7033 -4225.9715 LINE MINIMIZER BRACKET: DX 0.000665513 0.00133103 DU -0.738558 5.03505 DUDX -2630.18 535.408 6937.27 PRESSURE: 2486 -4321.29 -44.5091 -103.823 -44.5091 -4470.79 17.0653 -103.823 17.0653 -3909.13 GPRESSURE: 2486 -4315.34 -45.6503 -105.042 -50.3323 -4467.53 16.4421 -108.233 14.5363 -3898.86 ENERGY: 2486 3194.2864 4042.5856 5603.6455 12.7308 -110510.6118 4761.5382 0.0000 0.0000 0.0000 -92895.8253 0.0000 -92895.8253 -92895.8253 0.0000 -4233.7389 -4227.2451 369451.9076 -4233.7389 -4227.2451 LINE MINIMIZER BRACKET: DX 0.00055722 0.000108293 DU -0.788532 0.0499741 DUDX -2630.18 19.1542 535.408 PRESSURE: 2487 -4320.81 -44.2939 -103.934 -44.2939 -4470.77 16.9421 -103.934 16.9421 -3909.04 GPRESSURE: 2487 -4315.06 -45.4716 -105.111 -50.186 -4467.67 16.3561 -108.256 14.5113 -3899.15 ENERGY: 2487 3194.0687 4042.6245 5603.6453 12.7346 -110510.3743 4761.4834 0.0000 0.0000 0.0000 -92895.8178 0.0000 -92895.8178 -92895.8178 0.0000 -4233.5422 -4227.2951 369451.9076 -4233.5422 -4227.2951 LINE MINIMIZER BRACKET: DX 5.5722e-05 0.000108293 DU -0.00757416 0.0499741 DUDX -246.348 19.1542 535.408 PRESSURE: 2488 -4321.24 -44.4885 -103.837 -44.4885 -4470.79 17.0552 -103.837 17.0552 -3909.12 GPRESSURE: 2488 -4315.31 -45.6332 -105.052 -50.3185 -4467.55 16.4355 -108.238 14.5361 -3898.88 ENERGY: 2488 3194.2642 4042.5893 5603.6455 12.7311 -110510.5846 4761.5327 0.0000 0.0000 0.0000 -92895.8218 0.0000 -92895.8218 -92895.8218 0.0000 -4233.7151 -4227.2464 369451.9076 -4233.7151 -4227.2464 LINE MINIMIZER BRACKET: DX 5.5722e-06 0.000108293 DU -0.00354152 0.0499741 DUDX -7.39937 19.1542 535.408 PRESSURE: 2489 -4321.29 -44.5069 -103.825 -44.5069 -4470.79 17.0641 -103.825 17.0641 -3909.13 GPRESSURE: 2489 -4315.34 -45.6484 -105.043 -50.3307 -4467.54 16.4412 -108.233 14.5361 -3898.86 ENERGY: 2489 3194.2842 4042.5860 5603.6455 12.7308 -110510.6095 4761.5376 0.0000 0.0000 0.0000 -92895.8254 0.0000 -92895.8254 -92895.8254 0.0000 -4233.7369 -4227.2456 369451.9076 -4233.7369 -4227.2456 LINE MINIMIZER BRACKET: DX 5.01498e-06 5.5722e-07 DU -0.00358027 3.87516e-05 DUDX -7.39937 16.4986 19.1542 PRESSURE: 2490 -4321.29 -44.5041 -103.826 -44.5041 -4470.79 17.063 -103.826 17.063 -3909.13 GPRESSURE: 2490 -4315.34 -45.6459 -105.044 -50.3286 -4467.54 16.4402 -108.234 14.5359 -3898.86 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2490 3194.2822 4042.5863 5603.6455 12.7308 -110510.6079 4761.5371 0.0000 0.0000 0.0000 -92895.8259 0.0000 -92895.8259 -92895.8259 0.0000 -4233.7357 -4227.2467 369451.9076 -4233.7357 -4227.2467 LINE MINIMIZER BRACKET: DX 4.51348e-06 5.01498e-07 DU -0.00411535 0.000535078 DUDX -7.39937 14.1061 16.4986 PRESSURE: 2491 -4321.28 -44.5022 -103.827 -44.5022 -4470.79 17.062 -103.827 17.062 -3909.13 GPRESSURE: 2491 -4315.34 -45.6444 -105.044 -50.3274 -4467.54 16.4396 -108.234 14.5357 -3898.87 ENERGY: 2491 3194.2804 4042.5866 5603.6455 12.7309 -110510.6060 4761.5367 0.0000 0.0000 0.0000 -92895.8260 0.0000 -92895.8260 -92895.8260 0.0000 -4233.7341 -4227.2471 369451.9076 -4233.7341 -4227.2471 LINE MINIMIZER BRACKET: DX 4.06213e-06 4.51348e-07 DU -0.00417626 6.09164e-05 DUDX -7.39937 11.9557 14.1061 PRESSURE: 2492 -4321.28 -44.5006 -103.827 -44.5006 -4470.79 17.0612 -103.827 17.0612 -3909.13 GPRESSURE: 2492 -4315.33 -45.643 -105.045 -50.3262 -4467.54 16.439 -108.234 14.5356 -3898.87 ENERGY: 2492 3194.2788 4042.5869 5603.6455 12.7309 -110510.6043 4761.5363 0.0000 0.0000 0.0000 -92895.8260 0.0000 -92895.8260 -92895.8260 0.0000 -4233.7327 -4227.2475 369451.9076 -4233.7327 -4227.2475 LINE MINIMIZER BRACKET: DX 3.65592e-06 4.06213e-07 DU -0.00420696 3.06925e-05 DUDX -7.39937 10.0189 11.9557 PRESSURE: 2493 -4321.28 -44.4991 -103.828 -44.4991 -4470.79 17.0604 -103.828 17.0604 -3909.13 GPRESSURE: 2493 -4315.33 -45.6418 -105.045 -50.3252 -4467.54 16.4385 -108.234 14.5355 -3898.87 ENERGY: 2493 3194.2773 4042.5871 5603.6455 12.7309 -110510.6027 4761.5359 0.0000 0.0000 0.0000 -92895.8260 0.0000 -92895.8260 -92895.8260 0.0000 -4233.7314 -4227.2478 369451.9076 -4233.7314 -4227.2478 LINE MINIMIZER BRACKET: DX 3.65592e-07 4.06213e-07 DU -3.46726e-05 3.06925e-05 DUDX 8.27659 10.0189 11.9557 PRESSURE: 2494 -4321.28 -44.5006 -103.827 -44.5006 -4470.79 17.0612 -103.827 17.0612 -3909.13 GPRESSURE: 2494 -4315.33 -45.643 -105.045 -50.3262 -4467.54 16.439 -108.234 14.5356 -3898.87 ENERGY: 2494 3194.2788 4042.5869 5603.6455 12.7309 -110510.6043 4761.5363 0.0000 0.0000 0.0000 -92895.8260 0.0000 -92895.8260 -92895.8260 0.0000 -4233.7327 -4227.2475 369451.9076 -4233.7327 -4227.2475 LINE MINIMIZER REDUCING GRADIENT FROM 6223.1 TO 6.2231 PRESSURE: 2495 -4314.3 -43.9681 -105.211 -43.9681 -4463.93 18.4695 -105.211 18.4695 -3903.24 GPRESSURE: 2495 -4312.69 -43.7337 -105.65 -47.2665 -4462.4 17.5861 -109.276 14.2704 -3895.87 ENERGY: 2495 3192.6224 4040.6484 5603.5965 12.6869 -110509.9443 4761.7612 0.0000 0.0000 0.0000 -92898.6289 0.0000 -92898.6289 -92898.6289 0.0000 -4227.1546 -4223.6536 369451.9076 -4227.1546 -4223.6536 PRESSURE: 2496 -4308.57 -43.4773 -106.566 -43.4773 -4458.44 19.8192 -106.566 19.8192 -3898.77 GPRESSURE: 2496 -4310.08 -41.8548 -106.195 -44.2563 -4457.41 18.6856 -110.278 13.9522 -3892.95 ENERGY: 2496 3192.3794 4039.1846 5603.5762 12.6638 -110509.4146 4762.1593 0.0000 0.0000 0.0000 -92899.4513 0.0000 -92899.4513 -92899.4513 0.0000 -4221.9298 -4220.1446 369451.9076 -4221.9298 -4220.1446 PRESSURE: 2497 -4300.81 -42.7209 -109.109 -42.7209 -4451.33 22.3174 -109.109 22.3174 -3894.34 GPRESSURE: 2497 -4304.82 -38.2842 -107.037 -38.4576 -4447.64 20.7568 -112.098 13.1569 -3887.53 ENERGY: 2497 3196.1488 4037.6806 5603.6213 12.6805 -110508.7395 4763.5334 0.0000 0.0000 0.0000 -92895.0748 0.0000 -92895.0748 -92895.0748 0.0000 -4215.4907 -4213.3295 369451.9076 -4215.4907 -4213.3295 LINE MINIMIZER BRACKET: DX 0.000619076 0.00123815 DU -0.822368 4.37647 DUDX -2993.67 261.765 6878 PRESSURE: 2498 -4309.07 -43.5176 -106.43 -43.5176 -4458.95 19.6837 -106.43 19.6837 -3899.12 GPRESSURE: 2498 -4310.33 -42.0342 -106.142 -44.5473 -4457.91 18.574 -110.178 13.9837 -3893.2 ENERGY: 2498 3192.3400 4039.3096 5603.5769 12.6652 -110509.4499 4762.1113 0.0000 0.0000 0.0000 -92899.4469 0.0000 -92899.4469 -92899.4469 0.0000 -4222.3794 -4220.4796 369451.9076 -4222.3794 -4220.4796 LINE MINIMIZER BRACKET: DX 6.19076e-05 0.00123815 DU -0.00441182 4.37647 DUDX -65.1726 261.765 6878 PRESSURE: 2499 -4308.76 -43.4981 -106.511 -43.4981 -4458.63 19.7718 -106.511 19.7718 -3898.9 GPRESSURE: 2499 -4310.17 -41.9307 -106.173 -44.3765 -4457.6 18.6476 -110.239 13.9703 -3893.04 ENERGY: 2499 3192.3623 4039.2331 5603.5764 12.6643 -110509.4216 4762.1402 0.0000 0.0000 0.0000 -92899.4453 0.0000 -92899.4453 -92899.4453 0.0000 -4222.0979 -4220.2690 369451.9076 -4222.0979 -4220.2690 LINE MINIMIZER BRACKET: DX 2.43301e-05 0.00123815 DU -0.00603099 4.37647 DUDX 133.293 261.765 6878 PRESSURE: 2500 -4308.57 -43.4773 -106.566 -43.4773 -4458.44 19.8192 -106.566 19.8192 -3898.77 GPRESSURE: 2500 -4310.08 -41.8548 -106.195 -44.2563 -4457.41 18.6856 -110.278 13.9522 -3892.95 TIMING: 2500 CPU: 28.4652, 0.011273/step Wall: 28.4652, 0.011273/step, 0.00469707 hours remaining, 3774.484375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2500 3192.3794 4039.1846 5603.5762 12.6638 -110509.4145 4762.1593 0.0000 0.0000 0.0000 -92899.4513 0.0000 -92899.4513 -92899.4513 0.0000 -4221.9298 -4220.1446 369451.9076 -4221.9298 -4220.1446 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2500 LINE MINIMIZER REDUCING GRADIENT FROM 7188.2 TO 7.1882 WRITING COORDINATES TO DCD FILE AT STEP 2500 WRITING COORDINATES TO RESTART FILE AT STEP 2500 FINISHED WRITING RESTART COORDINATES The last position output (seq=2500) takes 0.012 seconds, 3774.484 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 2500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2501 -4306.09 -44.7483 -107.909 -44.7483 -4458.14 16.974 -107.909 16.974 -3897.53 GPRESSURE: 2501 -4308.76 -43.4196 -106.905 -44.5922 -4457.03 16.5591 -110.751 12.3646 -3891.98 ENERGY: 2501 3191.9408 4037.7679 5603.4710 12.6477 -110511.1470 4762.9985 0.0000 0.0000 0.0000 -92902.3211 0.0000 -92902.3211 -92902.3211 0.0000 -4220.5851 -4219.2552 369451.9076 -4220.5851 -4219.2552 PRESSURE: 2502 -4305.14 -46.13 -109.238 -46.13 -4459.45 14.1631 -109.238 14.1631 -3898.17 GPRESSURE: 2502 -4307.51 -45.0871 -107.567 -45.0465 -4456.78 14.4689 -111.197 10.7981 -3891.3 ENERGY: 2502 3193.1334 4036.8645 5603.4017 12.6434 -110513.1040 4764.0644 0.0000 0.0000 0.0000 -92902.9965 0.0000 -92902.9965 -92902.9965 0.0000 -4220.9213 -4218.5313 369451.9076 -4220.9213 -4218.5313 PRESSURE: 2503 -4307.38 -49.1834 -111.64 -49.1834 -4466.55 8.26854 -111.64 8.26854 -3904.52 GPRESSURE: 2503 -4304.65 -48.7292 -108.544 -46.2845 -4456.34 10.0002 -111.774 7.35651 -3890.18 ENERGY: 2503 3200.4530 4036.5962 5603.3702 12.6703 -110517.2855 4766.9619 0.0000 0.0000 0.0000 -92897.2339 0.0000 -92897.2339 -92897.2339 0.0000 -4226.1507 -4217.0569 369451.9076 -4226.1507 -4217.0569 LINE MINIMIZER BRACKET: DX 0.000560957 0.00112191 DU -0.675451 5.76263 DUDX -3124.67 987.992 9407.54 PRESSURE: 2504 -4305.24 -45.8137 -108.936 -45.8137 -4458.98 14.8332 -108.936 14.8332 -3897.85 GPRESSURE: 2504 -4307.81 -44.7077 -107.42 -44.9375 -4456.79 14.9754 -111.095 11.1859 -3891.41 ENERGY: 2504 3192.7219 4037.0233 5603.4142 12.6434 -110512.6333 4763.8034 0.0000 0.0000 0.0000 -92903.0273 0.0000 -92903.0273 -92903.0273 0.0000 -4220.6890 -4218.6699 369451.9076 -4220.6890 -4218.6699 LINE MINIMIZER BRACKET: DX 0.000434544 0.000126413 DU -0.706185 0.0307337 DUDX -3124.67 56.2669 987.992 PRESSURE: 2505 -4305.3 -45.7188 -108.84 -45.7188 -4458.87 15.0552 -108.84 15.0552 -3897.76 GPRESSURE: 2505 -4307.91 -44.5896 -107.377 -44.9149 -4456.83 15.1422 -111.069 11.3138 -3891.46 ENERGY: 2505 3192.5996 4037.0839 5603.4189 12.6435 -110512.4868 4763.7165 0.0000 0.0000 0.0000 -92903.0244 0.0000 -92903.0244 -92903.0244 0.0000 -4220.6420 -4218.7339 369451.9076 -4220.6420 -4218.7339 LINE MINIMIZER BRACKET: DX 4.34544e-05 0.000126413 DU -0.00284771 0.0307337 DUDX -263.2 56.2669 987.992 PRESSURE: 2506 -4305.26 -45.7943 -108.906 -45.7943 -4458.94 14.8855 -108.906 14.8855 -3897.83 GPRESSURE: 2506 -4307.83 -44.6828 -107.403 -44.9354 -4456.79 15.015 -111.081 11.216 -3891.43 ENERGY: 2506 3192.6928 4037.0370 5603.4152 12.6434 -110512.5979 4763.7832 0.0000 0.0000 0.0000 -92903.0263 0.0000 -92903.0263 -92903.0263 0.0000 -4220.6756 -4218.6831 369451.9076 -4220.6756 -4218.6831 LINE MINIMIZER BRACKET: DX 1.00371e-05 0.000126413 DU -0.000977316 0.0307337 DUDX -17.6074 56.2669 987.992 PRESSURE: 2507 -4305.24 -45.8051 -108.929 -45.8051 -4458.97 14.8438 -108.929 14.8438 -3897.84 GPRESSURE: 2507 -4307.81 -44.6981 -107.415 -44.9318 -4456.79 14.9839 -111.091 11.1925 -3891.42 ENERGY: 2507 3192.7165 4037.0258 5603.4144 12.6434 -110512.6274 4763.7997 0.0000 0.0000 0.0000 -92903.0277 0.0000 -92903.0277 -92903.0277 0.0000 -4220.6871 -4218.6729 369451.9076 -4220.6871 -4218.6729 LINE MINIMIZER BRACKET: DX 8.19915e-06 1.83795e-06 DU -0.00140023 0.000422919 DUDX -17.6074 42.7267 56.2669 PRESSURE: 2508 -4305.25 -45.804 -108.925 -45.804 -4458.97 14.8471 -108.925 14.8471 -3897.84 GPRESSURE: 2508 -4307.81 -44.6962 -107.413 -44.9321 -4456.79 14.9861 -111.089 11.1941 -3891.42 ENERGY: 2508 3192.7141 4037.0269 5603.4145 12.6434 -110512.6240 4763.7980 0.0000 0.0000 0.0000 -92903.0271 0.0000 -92903.0271 -92903.0271 0.0000 -4220.6855 -4218.6734 369451.9076 -4220.6855 -4218.6734 LINE MINIMIZER BRACKET: DX 8.20409e-07 1.83795e-06 DU -0.000557693 0.000422919 DUDX 36.6863 42.7267 56.2669 PRESSURE: 2509 -4305.24 -45.8051 -108.929 -45.8051 -4458.97 14.8438 -108.929 14.8438 -3897.84 GPRESSURE: 2509 -4307.81 -44.6981 -107.415 -44.9318 -4456.79 14.9839 -111.091 11.1925 -3891.42 ENERGY: 2509 3192.7165 4037.0258 5603.4144 12.6434 -110512.6274 4763.7997 0.0000 0.0000 0.0000 -92903.0277 0.0000 -92903.0277 -92903.0277 0.0000 -4220.6871 -4218.6729 369451.9076 -4220.6871 -4218.6729 LINE MINIMIZER REDUCING GRADIENT FROM 7673.29 TO 7.67329 PRESSURE: 2510 -4311.05 -47.6995 -110.319 -47.6995 -4466.72 15.4624 -110.319 15.4624 -3900.2 GPRESSURE: 2510 -4310.5 -46.7727 -108.971 -46.5642 -4463.4 16.6476 -112.046 13.8012 -3891.95 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2510 3194.1252 4036.1445 5603.3413 12.6597 -110517.5151 4765.1678 0.0000 0.0000 0.0000 -92906.0766 0.0000 -92906.0766 -92906.0766 0.0000 -4225.9912 -4221.9507 369451.9076 -4225.9912 -4221.9507 PRESSURE: 2511 -4318.5 -49.8174 -111.644 -49.8174 -4475.96 16.1693 -111.644 16.1693 -3904.28 GPRESSURE: 2511 -4313.24 -49.0566 -110.443 -48.4133 -4469.93 18.3907 -112.927 16.4957 -3892.5 ENERGY: 2511 3197.1948 4035.8711 5603.3018 12.7040 -110522.4952 4766.7793 0.0000 0.0000 0.0000 -92906.6442 0.0000 -92906.6442 -92906.6442 0.0000 -4232.9143 -4225.2223 369451.9076 -4232.9143 -4225.2223 PRESSURE: 2512 -4337.69 -54.1475 -114.288 -54.1475 -4499.56 17.4966 -114.288 17.4966 -3917.78 GPRESSURE: 2512 -4318.24 -53.7119 -113.311 -52.205 -4483.34 21.7874 -114.671 21.7495 -3893.8 ENERGY: 2512 3208.3421 4037.1504 5603.3238 12.8768 -110532.8417 4770.8167 0.0000 0.0000 0.0000 -92900.3319 0.0000 -92900.3319 -92900.3319 0.0000 -4251.6728 -4231.7963 369451.9076 -4251.6728 -4231.7963 LINE MINIMIZER BRACKET: DX 0.000550188 0.00110038 DU -0.567524 6.31232 DUDX -3245.4 1226.8 10353 PRESSURE: 2513 -4316.38 -49.249 -111.252 -49.249 -4473.29 15.9702 -111.252 15.9702 -3903.03 GPRESSURE: 2513 -4312.56 -48.443 -110.014 -47.92 -4468.15 17.9096 -112.66 15.7571 -3892.38 ENERGY: 2513 3196.1965 4035.8852 5603.3092 12.6892 -110521.1605 4766.3164 0.0000 0.0000 0.0000 -92906.7640 0.0000 -92906.7640 -92906.7640 0.0000 -4230.9028 -4224.3636 369451.9076 -4230.9028 -4224.3636 LINE MINIMIZER BRACKET: DX 0.000400746 0.000149441 DU -0.68734 0.119816 DUDX -3245.4 6.96974 1226.8 LINE MINIMIZER REDUCING GRADIENT FROM 5779.54 TO 5.77954 PRESSURE: 2514 -4316.9 -49.4323 -109.45 -49.4323 -4471.08 14.3736 -109.45 14.3736 -3902.74 GPRESSURE: 2514 -4312.47 -47.0373 -109.887 -47.2761 -4467.14 16.5375 -111.933 13.8325 -3893.59 ENERGY: 2514 3195.9720 4036.1169 5603.2660 12.7296 -110524.3689 4766.8828 0.0000 0.0000 0.0000 -92909.4016 0.0000 -92909.4016 -92909.4016 0.0000 -4230.2409 -4224.4004 369451.9076 -4230.2409 -4224.4004 PRESSURE: 2515 -4318.55 -49.6602 -107.639 -49.6602 -4470.13 12.7564 -107.639 12.7564 -3903.83 GPRESSURE: 2515 -4312.32 -45.666 -109.729 -46.6634 -4466.19 15.1134 -111.19 11.8476 -3894.9 ENERGY: 2515 3197.0954 4036.8364 5603.2453 12.7975 -110527.6508 4767.6150 0.0000 0.0000 0.0000 -92910.0613 0.0000 -92910.0613 -92910.0613 0.0000 -4230.8369 -4224.4678 369451.9076 -4230.8369 -4224.4678 PRESSURE: 2516 -4325.54 -50.2586 -103.865 -50.2586 -4472.14 9.57272 -103.865 9.57272 -3910.03 GPRESSURE: 2516 -4312.07 -43.0669 -109.187 -45.5977 -4464.67 12.209 -109.51 7.81954 -3897.62 ENERGY: 2516 3203.3759 4039.7428 5603.2715 13.0152 -110534.5561 4769.6104 0.0000 0.0000 0.0000 -92905.5403 0.0000 -92905.5403 -92905.5403 0.0000 -4235.9059 -4224.7869 369451.9076 -4235.9059 -4224.7869 LINE MINIMIZER BRACKET: DX 0.000628287 0.00125657 DU -0.659695 4.52096 DUDX -2660.88 466.604 6764.88 PRESSURE: 2517 -4318.23 -49.6234 -107.921 -49.6234 -4470.25 13.0159 -107.921 13.0159 -3903.6 GPRESSURE: 2517 -4312.35 -45.8746 -109.758 -46.7565 -4466.39 15.3462 -111.308 12.1673 -3894.72 ENERGY: 2517 3196.8350 4036.6939 5603.2470 12.7853 -110527.1707 4767.4913 0.0000 0.0000 0.0000 -92910.1183 0.0000 -92910.1183 -92910.1183 0.0000 -4230.6944 -4224.4862 369451.9076 -4230.6944 -4224.4862 LINE MINIMIZER BRACKET: DX 0.000531636 9.66512e-05 DU -0.716687 0.0569915 DUDX -2660.88 -15.1824 466.604 PRESSURE: 2518 -4318.25 -49.6271 -107.895 -49.6271 -4470.25 12.9921 -107.895 12.9921 -3903.63 GPRESSURE: 2518 -4312.34 -45.8535 -109.758 -46.7473 -4466.37 15.3254 -111.3 12.1376 -3894.74 ENERGY: 2518 3196.8596 4036.7076 5603.2469 12.7865 -110527.2186 4767.5035 0.0000 0.0000 0.0000 -92910.1147 0.0000 -92910.1147 -92910.1147 0.0000 -4230.7073 -4224.4844 369451.9076 -4230.7073 -4224.4844 LINE MINIMIZER BRACKET: DX 0.000531636 9.66512e-06 DU -0.716687 0.00359002 DUDX -2660.88 -15.1824 33.0193 PRESSURE: 2519 -4318.23 -49.6255 -107.917 -49.6255 -4470.25 13.0125 -107.917 13.0125 -3903.61 GPRESSURE: 2519 -4312.35 -45.8742 -109.758 -46.7573 -4466.38 15.3433 -111.307 12.1632 -3894.72 ENERGY: 2519 3196.8374 4036.6953 5603.2470 12.7854 -110527.1745 4767.4925 0.0000 0.0000 0.0000 -92910.1169 0.0000 -92910.1169 -92910.1169 0.0000 -4230.6946 -4224.4849 369451.9076 -4230.6946 -4224.4849 LINE MINIMIZER BRACKET: DX 0.000531636 9.66512e-07 DU -0.716687 0.00135718 DUDX -2660.88 -15.1824 -10.3707 PRESSURE: 2520 -4318.23 -49.6234 -107.921 -49.6234 -4470.25 13.0159 -107.921 13.0159 -3903.6 GPRESSURE: 2520 -4312.35 -45.8746 -109.758 -46.7565 -4466.39 15.3462 -111.308 12.1673 -3894.72 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2520 3196.8350 4036.6939 5603.2470 12.7853 -110527.1707 4767.4913 0.0000 0.0000 0.0000 -92910.1182 0.0000 -92910.1182 -92910.1182 0.0000 -4230.6944 -4224.4862 369451.9076 -4230.6944 -4224.4862 LINE MINIMIZER REDUCING GRADIENT FROM 6004.38 TO 6.00438 PRESSURE: 2521 -4315.76 -51.8986 -107.984 -51.8986 -4470.45 11.462 -107.984 11.462 -3902.33 GPRESSURE: 2521 -4311.41 -47.327 -111.159 -49.9288 -4466.57 14.2111 -112.456 11.1096 -3895.16 ENERGY: 2521 3194.4382 4038.1320 5603.1287 12.8387 -110529.1594 4767.9157 0.0000 0.0000 0.0000 -92912.7061 0.0000 -92912.7061 -92912.7061 0.0000 -4229.5124 -4224.3797 369451.9076 -4229.5124 -4224.3797 PRESSURE: 2522 -4314.49 -54.2028 -107.973 -54.2028 -4472.04 9.93129 -107.973 9.93129 -3902.58 GPRESSURE: 2522 -4310.44 -48.8093 -112.462 -53.1515 -4466.92 13.0723 -113.513 10.0374 -3895.83 ENERGY: 2522 3193.5315 4040.0661 5603.0350 12.9078 -110531.2735 4768.4866 0.0000 0.0000 0.0000 -92913.2465 0.0000 -92913.2465 -92913.2465 0.0000 -4229.6997 -4224.3976 369451.9076 -4229.6997 -4224.3976 PRESSURE: 2523 -4315.77 -58.8185 -107.956 -58.8185 -4479.16 6.92425 -107.956 6.92425 -3907.12 GPRESSURE: 2523 -4308.67 -51.7934 -114.99 -59.6392 -4467.88 10.7509 -115.586 7.84213 -3897.34 ENERGY: 2523 3196.2102 4045.4256 5602.9217 13.0935 -110535.7329 4770.0926 0.0000 0.0000 0.0000 -92907.9892 0.0000 -92907.9892 -92907.9892 0.0000 -4234.0131 -4224.6315 369451.9076 -4234.0131 -4224.6315 LINE MINIMIZER BRACKET: DX 0.000607079 0.00121416 DU -0.540313 5.25722 DUDX -2582.02 857.314 7810.69 PRESSURE: 2524 -4314.67 -53.6238 -107.981 -53.6238 -4471.49 10.3084 -107.981 10.3084 -3902.36 GPRESSURE: 2524 -4310.66 -48.4326 -112.152 -52.3464 -4466.78 13.3577 -113.258 10.3067 -3895.63 ENERGY: 2524 3193.6158 4039.5456 5603.0557 12.8894 -110530.7217 4768.3327 0.0000 0.0000 0.0000 -92913.2825 0.0000 -92913.2825 -92913.2825 0.0000 -4229.5047 -4224.3584 369451.9076 -4229.5047 -4224.3584 LINE MINIMIZER BRACKET: DX 0.00045815 0.000148929 DU -0.576383 0.0360708 DUDX -2582.02 11.3866 857.314 PRESSURE: 2525 -4314.76 -53.4437 -107.98 -53.4437 -4471.37 10.4309 -107.98 10.4309 -3902.36 GPRESSURE: 2525 -4310.75 -48.3153 -112.051 -52.098 -4466.78 13.4504 -113.178 10.3943 -3895.63 ENERGY: 2525 3193.6598 4039.3916 5603.0623 12.8839 -110530.5892 4768.2871 0.0000 0.0000 0.0000 -92913.3045 0.0000 -92913.3045 -92913.3045 0.0000 -4229.4987 -4224.3858 369451.9076 -4229.4987 -4224.3858 LINE MINIMIZER BRACKET: DX 0.000412335 4.5815e-05 DU -0.598319 0.021936 DUDX -2582.02 -248.444 11.3866 PRESSURE: 2526 -4314.75 -53.4752 -107.979 -53.4752 -4471.39 10.41 -107.979 10.41 -3902.36 GPRESSURE: 2526 -4310.74 -48.3364 -112.067 -52.1418 -4466.79 13.4341 -113.19 10.3791 -3895.63 ENERGY: 2526 3193.6517 4039.4177 5603.0612 12.8849 -110530.6135 4768.2949 0.0000 0.0000 0.0000 -92913.3032 0.0000 -92913.3032 -92913.3032 0.0000 -4229.5009 -4224.3828 369451.9076 -4229.5009 -4224.3828 LINE MINIMIZER BRACKET: DX 0.000412335 7.82579e-06 DU -0.598319 0.00127755 DUDX -2582.02 -248.444 -204.119 PRESSURE: 2527 -4314.76 -53.4437 -107.98 -53.4437 -4471.37 10.4309 -107.98 10.4309 -3902.36 GPRESSURE: 2527 -4310.75 -48.3153 -112.051 -52.098 -4466.78 13.4504 -113.178 10.3943 -3895.63 ENERGY: 2527 3193.6598 4039.3916 5603.0623 12.8839 -110530.5892 4768.2871 0.0000 0.0000 0.0000 -92913.3045 0.0000 -92913.3045 -92913.3045 0.0000 -4229.4987 -4224.3858 369451.9076 -4229.4987 -4224.3858 LINE MINIMIZER REDUCING GRADIENT FROM 6796.81 TO 6.79681 PRESSURE: 2528 -4310.43 -50.1798 -110.933 -50.1798 -4473.62 12.7626 -110.933 12.7626 -3894.77 GPRESSURE: 2528 -4308.17 -46.057 -114.053 -51.5537 -4468.58 15.6898 -115.344 13.0492 -3890.6 ENERGY: 2528 3191.8211 4040.7109 5602.9758 12.9030 -110533.4400 4768.8928 0.0000 0.0000 0.0000 -92916.1365 0.0000 -92916.1365 -92916.1365 0.0000 -4226.2736 -4222.4493 369451.9076 -4226.2736 -4222.4493 PRESSURE: 2529 -4307.53 -46.8832 -113.927 -46.8832 -4477.33 15.1988 -113.927 15.1988 -3888.72 GPRESSURE: 2529 -4305.66 -43.7773 -116.057 -51.0079 -4470.47 18.0201 -117.524 15.7859 -3885.72 ENERGY: 2529 3191.4545 4042.5625 5602.9285 12.9449 -110536.4038 4769.6484 0.0000 0.0000 0.0000 -92916.8650 0.0000 -92916.8650 -92916.8650 0.0000 -4224.5256 -4220.6143 369451.9076 -4224.5256 -4220.6143 PRESSURE: 2530 -4305.92 -40.2002 -120.162 -40.2002 -4489.06 19.9455 -120.162 19.9455 -3881.16 GPRESSURE: 2530 -4300.73 -39.1714 -120.139 -49.9029 -4474.5 22.5309 -122.016 21.0796 -3876.22 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2530 3195.1738 4047.8646 5602.9529 13.0970 -110542.6098 4771.6381 0.0000 0.0000 0.0000 -92911.8832 0.0000 -92911.8832 -92911.8832 0.0000 -4225.3796 -4217.1516 369451.9076 -4225.3796 -4217.1516 LINE MINIMIZER BRACKET: DX 0.000575695 0.00115139 DU -0.728476 4.98172 DUDX -3123.4 575.482 8074.55 PRESSURE: 2531 -4307.87 -47.405 -113.45 -47.405 -4476.63 14.8421 -113.45 14.8421 -3889.55 GPRESSURE: 2531 -4306.03 -44.1394 -115.738 -51.0999 -4470.15 17.6782 -117.178 15.3838 -3886.45 ENERGY: 2531 3191.4144 4042.2380 5602.9333 12.9369 -110535.9152 4769.5201 0.0000 0.0000 0.0000 -92916.8726 0.0000 -92916.8726 -92916.8726 0.0000 -4224.6829 -4220.8759 369451.9076 -4224.6829 -4220.8759 LINE MINIMIZER BRACKET: DX 0.00048571 8.99854e-05 DU -0.736077 0.00760061 DUDX -3123.4 -4.69703 575.482 LINE MINIMIZER REDUCING GRADIENT FROM 6852.44 TO 6.85244 PRESSURE: 2532 -4310.25 -45.5953 -113.434 -45.5953 -4474.89 13.5479 -113.434 13.5479 -3889.91 GPRESSURE: 2532 -4309.25 -44.2413 -114.908 -51.188 -4470.53 15.9031 -116.679 13.6079 -3888.54 ENERGY: 2532 3191.8227 4043.5468 5602.9503 12.9219 -110541.0784 4770.0856 0.0000 0.0000 0.0000 -92919.7510 0.0000 -92919.7510 -92919.7510 0.0000 -4225.0160 -4222.7766 369451.9076 -4225.0160 -4222.7766 PRESSURE: 2533 -4314.17 -43.7553 -113.468 -43.7553 -4474.73 12.1752 -113.468 12.1752 -3891.76 GPRESSURE: 2533 -4312.6 -44.329 -114.09 -51.2701 -4471.06 14.0186 -116.198 11.7235 -3890.7 ENERGY: 2533 3193.4876 4045.3130 5603.0023 12.9242 -110546.3895 4770.8161 0.0000 0.0000 0.0000 -92920.8465 0.0000 -92920.8465 -92920.8465 0.0000 -4226.8865 -4224.7849 369451.9076 -4226.8865 -4224.7849 PRESSURE: 2534 -4326.58 -40.2282 -113.459 -40.2282 -4478.62 9.46295 -113.459 9.46295 -3899.73 GPRESSURE: 2534 -4319.57 -44.7237 -112.229 -51.6709 -4472.05 10.2118 -115.072 7.90521 -3894.96 ENERGY: 2534 3200.6006 4050.2214 5603.2105 12.9803 -110557.2304 4772.8072 0.0000 0.0000 0.0000 -92917.4103 0.0000 -92917.4103 -92917.4103 0.0000 -4234.9800 -4228.8603 369451.9076 -4234.9800 -4228.8603 LINE MINIMIZER BRACKET: DX 0.000557807 0.00111561 DU -1.09545 3.4362 DUDX -3566.84 -262.077 6434.55 PRESSURE: 2535 -4315.2 -43.4112 -113.466 -43.4112 -4474.82 11.9037 -113.466 11.9037 -3892.28 GPRESSURE: 2535 -4313.34 -44.3734 -113.91 -51.313 -4471.12 13.6427 -116.09 11.3458 -3891.1 ENERGY: 2535 3193.9715 4045.7212 5603.0169 12.9267 -110547.4576 4770.9827 0.0000 0.0000 0.0000 -92920.8386 0.0000 -92920.8386 -92920.8386 0.0000 -4227.4321 -4225.1860 369451.9076 -4227.4321 -4225.1860 LINE MINIMIZER BRACKET: DX 0.000557807 0.000111561 DU -1.09545 0.00785281 DUDX -3566.84 -262.077 401.803 PRESSURE: 2536 -4314.56 -43.6112 -113.458 -43.6112 -4474.76 12.0681 -113.458 12.0681 -3891.97 GPRESSURE: 2536 -4312.89 -44.3376 -114.01 -51.2785 -4471.09 13.8703 -116.148 11.5757 -3890.87 ENERGY: 2536 3193.6723 4045.4717 5603.0079 12.9251 -110546.8134 4770.8809 0.0000 0.0000 0.0000 -92920.8555 0.0000 -92920.8555 -92920.8555 0.0000 -4227.0980 -4224.9466 369451.9076 -4227.0980 -4224.9466 LINE MINIMIZER BRACKET: DX 4.39708e-05 6.75906e-05 DU -0.00909611 0.0169489 DUDX -262.077 -0.560304 401.803 LINE MINIMIZER REDUCING GRADIENT FROM 6884.14 TO 6.88414 PRESSURE: 2537 -4315.56 -45.7176 -114.447 -45.7176 -4474.56 11.1221 -114.447 11.1221 -3894.28 GPRESSURE: 2537 -4314.88 -46.6282 -115.821 -52.5775 -4473.77 13.4862 -118.514 10.9856 -3894.51 ENERGY: 2537 3193.5482 4046.3423 5602.9962 12.9206 -110550.7784 4771.4047 0.0000 0.0000 0.0000 -92923.5665 0.0000 -92923.5665 -92923.5665 0.0000 -4228.1336 -4227.7183 369451.9076 -4228.1336 -4227.7183 PRESSURE: 2538 -4317.84 -47.8624 -115.429 -47.8624 -4475.8 10.2718 -115.429 10.2718 -3898.1 GPRESSURE: 2538 -4316.72 -48.9931 -117.593 -53.9583 -4476.45 13.1799 -120.85 10.4637 -3898.23 ENERGY: 2538 3195.0445 4047.7104 5603.0062 12.9303 -110554.7363 4772.1046 0.0000 0.0000 0.0000 -92923.9403 0.0000 -92923.9403 -92923.9403 0.0000 -4230.5800 -4230.4695 369451.9076 -4230.5800 -4230.4695 PRESSURE: 2539 -4326.99 -51.992 -117.356 -51.992 -4483.05 8.56419 -117.356 8.56419 -3910.38 GPRESSURE: 2539 -4320.7 -53.6717 -120.966 -56.6663 -4482.22 12.5006 -125.411 9.33715 -3906.04 ENERGY: 2539 3202.8934 4051.9419 5603.0917 12.9926 -110563.0728 4774.0690 0.0000 0.0000 0.0000 -92918.0842 0.0000 -92918.0842 -92918.0842 0.0000 -4240.1405 -4236.3217 369451.9076 -4240.1405 -4236.3217 LINE MINIMIZER BRACKET: DX 0.000551777 0.00110355 DU -0.373804 5.85609 DUDX -2824.74 1246.19 9450.26 PRESSURE: 2540 -4316.94 -47.1509 -115.084 -47.1509 -4475.24 10.5507 -115.084 10.5507 -3896.65 GPRESSURE: 2540 -4316.12 -48.2053 -116.996 -53.4903 -4475.58 13.2841 -120.07 10.6389 -3896.97 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2540 3194.3826 4047.2128 5603.0005 12.9256 -110553.4336 4771.8581 0.0000 0.0000 0.0000 -92924.0541 0.0000 -92924.0541 -92924.0541 0.0000 -4229.6111 -4229.5586 369451.9076 -4229.6111 -4229.5586 LINE MINIMIZER BRACKET: DX 0.000373049 0.000178728 DU -0.48758 0.113775 DUDX -2824.74 -74.1206 1246.19 PRESSURE: 2541 -4317.01 -47.2305 -115.116 -47.2305 -4475.27 10.5162 -115.116 10.5162 -3896.79 GPRESSURE: 2541 -4316.17 -48.2915 -117.053 -53.5452 -4475.65 13.266 -120.146 10.6147 -3897.09 ENERGY: 2541 3194.4411 4047.2602 5603.0010 12.9260 -110553.5525 4771.8818 0.0000 0.0000 0.0000 -92924.0423 0.0000 -92924.0423 -92924.0423 0.0000 -4229.6893 -4229.6379 369451.9076 -4229.6893 -4229.6379 LINE MINIMIZER BRACKET: DX 0.000373049 1.78728e-05 DU -0.48758 0.0117585 DUDX -2824.74 -74.1206 57.856 PRESSURE: 2542 -4316.94 -47.1595 -115.086 -47.1595 -4475.25 10.5518 -115.086 10.5518 -3896.67 GPRESSURE: 2542 -4316.12 -48.2144 -117.001 -53.4962 -4475.6 13.2866 -120.077 10.6409 -3896.98 ENERGY: 2542 3194.3883 4047.2175 5603.0006 12.9256 -110553.4463 4771.8604 0.0000 0.0000 0.0000 -92924.0538 0.0000 -92924.0538 -92924.0538 0.0000 -4229.6197 -4229.5676 369451.9076 -4229.6197 -4229.5676 LINE MINIMIZER BRACKET: DX 0.000373049 1.78728e-06 DU -0.48758 0.000246322 DUDX -2824.74 -74.1206 -60.9787 PRESSURE: 2543 -4316.94 -47.1509 -115.084 -47.1509 -4475.24 10.5507 -115.084 10.5507 -3896.65 GPRESSURE: 2543 -4316.12 -48.2053 -116.996 -53.4903 -4475.58 13.2841 -120.07 10.6389 -3896.97 ENERGY: 2543 3194.3826 4047.2128 5603.0005 12.9256 -110553.4336 4771.8581 0.0000 0.0000 0.0000 -92924.0541 0.0000 -92924.0541 -92924.0541 0.0000 -4229.6111 -4229.5586 369451.9076 -4229.6111 -4229.5586 LINE MINIMIZER REDUCING GRADIENT FROM 6391.22 TO 6.39122 PRESSURE: 2544 -4311.03 -48.0173 -116.831 -48.0173 -4471.16 12.0607 -116.831 12.0607 -3885.24 GPRESSURE: 2544 -4313.86 -49.0572 -118.584 -53.9701 -4473.89 14.2151 -122.231 11.8159 -3888.75 ENERGY: 2544 3192.6963 4046.3746 5602.9330 12.9181 -110553.9843 4772.3424 0.0000 0.0000 0.0000 -92926.7199 0.0000 -92926.7199 -92926.7199 0.0000 -4222.4754 -4225.5007 369451.9076 -4222.4754 -4225.5007 PRESSURE: 2545 -4306.52 -48.8777 -118.541 -48.8777 -4468.46 13.5926 -118.541 13.5926 -3875.07 GPRESSURE: 2545 -4311.67 -49.9482 -120.104 -54.4893 -4472.22 15.1663 -124.331 13.0114 -3880.5 ENERGY: 2545 3192.3822 4046.0101 5602.8872 12.9381 -110554.5892 4772.9900 0.0000 0.0000 0.0000 -92927.3816 0.0000 -92927.3816 -92927.3816 0.0000 -4216.6820 -4221.4651 369451.9076 -4216.6820 -4221.4651 PRESSURE: 2546 -4301.57 -50.4957 -122.051 -50.4957 -4467.25 16.5196 -122.051 16.5196 -3858.73 GPRESSURE: 2546 -4307.34 -51.748 -123.145 -55.5787 -4469.03 16.9373 -128.55 15.2546 -3864.22 ENERGY: 2546 3195.8703 4046.7018 5602.8610 13.0606 -110556.0364 4774.8015 0.0000 0.0000 0.0000 -92922.7411 0.0000 -92922.7411 -92922.7411 0.0000 -4209.1816 -4213.5315 369451.9076 -4209.1816 -4213.5315 LINE MINIMIZER BRACKET: DX 0.000570051 0.0011401 DU -0.661704 4.64049 DUDX -2917.11 565.026 7574.69 PRESSURE: 2547 -4307.18 -48.7615 -118.262 -48.7615 -4468.84 13.3211 -118.262 13.3211 -3876.64 GPRESSURE: 2547 -4312.04 -49.8239 -119.859 -54.4281 -4472.52 14.9893 -123.99 12.7958 -3881.85 ENERGY: 2547 3192.3397 4046.0374 5602.8932 12.9330 -110554.4977 4772.8726 0.0000 0.0000 0.0000 -92927.4219 0.0000 -92927.4219 -92927.4219 0.0000 -4217.5504 -4222.1365 369451.9076 -4217.5504 -4222.1365 LINE MINIMIZER BRACKET: DX 0.000476734 9.33168e-05 DU -0.701985 0.0402807 DUDX -2917.11 -5.69345 565.026 LINE MINIMIZER REDUCING GRADIENT FROM 6123 TO 6.123 PRESSURE: 2548 -4302.72 -49.1918 -118.822 -49.1918 -4464.9 14.2888 -118.822 14.2888 -3878.43 GPRESSURE: 2548 -4310.04 -51.5755 -118.256 -55.8661 -4468.42 14.4367 -122.83 12.741 -3882.06 ENERGY: 2548 3191.8459 4044.1182 5602.7996 12.9466 -110555.1892 4773.4386 0.0000 0.0000 0.0000 -92930.0404 0.0000 -92930.0404 -92930.0404 0.0000 -4215.3511 -4220.1765 369451.9076 -4215.3511 -4220.1765 PRESSURE: 2549 -4299.49 -49.5909 -119.327 -49.5909 -4462.42 15.3095 -119.327 15.3095 -3881.54 GPRESSURE: 2549 -4308.02 -53.3411 -116.563 -57.339 -4464.48 13.9209 -121.59 12.7228 -3882.4 ENERGY: 2549 3192.5154 4042.6084 5602.7338 12.9792 -110556.0039 4774.1632 0.0000 0.0000 0.0000 -92931.0038 0.0000 -92931.0038 -92931.0038 0.0000 -4214.4833 -4218.3016 369451.9076 -4214.4833 -4218.3016 PRESSURE: 2550 -4297.08 -50.1953 -120.344 -50.1953 -4461.28 17.1249 -120.344 17.1249 -3891.44 GPRESSURE: 2550 -4304.22 -56.8198 -113.084 -60.2582 -4456.52 12.6661 -119.053 12.4432 -3883.19 TIMING: 2550 CPU: 29.0242, 0.0111811/step Wall: 29.0242, 0.0111811/step, 0.0045035 hours remaining, 3774.484375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2550 3197.3675 4040.8170 5602.6847 13.1016 -110557.8816 4776.1112 0.0000 0.0000 0.0000 -92927.7997 0.0000 -92927.7997 -92927.7997 0.0000 -4216.5988 -4214.6420 369451.9076 -4216.5988 -4214.6420 LINE MINIMIZER BRACKET: DX 0.000572933 0.00114587 DU -0.963419 3.2041 DUDX -3157.36 -175.266 5858.27 PRESSURE: 2551 -4299.02 -49.6608 -119.445 -49.6608 -4462.06 15.4731 -119.445 15.4731 -3882.27 GPRESSURE: 2551 -4307.65 -53.6915 -116.237 -57.6307 -4463.67 13.7775 -121.359 12.6775 -3882.44 ENERGY: 2551 3192.7893 4042.3556 5602.7240 12.9880 -110556.1654 4774.3277 0.0000 0.0000 0.0000 -92930.9808 0.0000 -92930.9808 -92930.9808 0.0000 -4214.4520 -4217.9184 369451.9076 -4214.4520 -4217.9184 LINE MINIMIZER BRACKET: DX 0.000572933 0.000114587 DU -0.963419 0.0230198 DUDX -3157.36 -175.266 423.584 PRESSURE: 2552 -4299.39 -49.6051 -119.363 -49.6051 -4462.33 15.346 -119.363 15.346 -3881.7 GPRESSURE: 2552 -4307.95 -53.4201 -116.496 -57.4045 -4464.29 13.885 -121.544 12.7098 -3882.4 ENERGY: 2552 3192.5750 4042.5480 5602.7315 12.9812 -110556.0414 4774.2009 0.0000 0.0000 0.0000 -92931.0048 0.0000 -92931.0048 -92931.0048 0.0000 -4214.4716 -4218.2123 369451.9076 -4214.4716 -4218.2123 LINE MINIMIZER BRACKET: DX 2.66949e-05 8.78917e-05 DU -0.000980164 0.024 DUDX -175.266 -35.7784 423.584 PRESSURE: 2553 -4299.35 -49.6063 -119.367 -49.6063 -4462.29 15.3641 -119.367 15.3641 -3881.76 GPRESSURE: 2553 -4307.91 -53.4425 -116.465 -57.423 -4464.22 13.8794 -121.52 12.7119 -3882.41 ENERGY: 2553 3192.5952 4042.5284 5602.7307 12.9819 -110556.0511 4774.2134 0.0000 0.0000 0.0000 -92931.0016 0.0000 -92931.0016 -92931.0016 0.0000 -4214.4656 -4218.1801 369451.9076 -4214.4656 -4218.1801 LINE MINIMIZER BRACKET: DX 2.66949e-05 8.78917e-06 DU -0.000980164 0.0032455 DUDX -175.266 -35.7784 10.1401 PRESSURE: 2554 -4299.39 -49.6051 -119.362 -49.6051 -4462.32 15.3458 -119.362 15.3458 -3881.7 GPRESSURE: 2554 -4307.95 -53.4223 -116.492 -57.4057 -4464.28 13.8824 -121.54 12.7079 -3882.4 ENERGY: 2554 3192.5770 4042.5461 5602.7314 12.9813 -110556.0424 4774.2022 0.0000 0.0000 0.0000 -92931.0045 0.0000 -92931.0045 -92931.0045 0.0000 -4214.4711 -4218.2091 369451.9076 -4214.4711 -4218.2091 LINE MINIMIZER BRACKET: DX 2.66949e-05 8.78917e-07 DU -0.000980164 0.000311098 DUDX -175.266 -35.7784 -31.1877 PRESSURE: 2555 -4299.39 -49.6051 -119.363 -49.6051 -4462.33 15.346 -119.363 15.346 -3881.7 GPRESSURE: 2555 -4307.95 -53.4201 -116.496 -57.4045 -4464.29 13.885 -121.544 12.7098 -3882.4 ENERGY: 2555 3192.5750 4042.5480 5602.7315 12.9812 -110556.0414 4774.2009 0.0000 0.0000 0.0000 -92931.0048 0.0000 -92931.0048 -92931.0048 0.0000 -4214.4716 -4218.2123 369451.9076 -4214.4716 -4218.2123 LINE MINIMIZER REDUCING GRADIENT FROM 6871.48 TO 6.87148 PRESSURE: 2556 -4301.99 -47.0768 -121.274 -47.0768 -4466 16.4249 -121.274 16.4249 -3888.88 GPRESSURE: 2556 -4305.82 -49.651 -116.954 -53.485 -4465.37 14.4311 -122.394 13.1322 -3883.44 ENERGY: 2556 3194.2335 4040.7362 5602.6393 12.9935 -110559.0700 4774.8203 0.0000 0.0000 0.0000 -92933.6472 0.0000 -92933.6472 -92933.6472 0.0000 -4218.9573 -4218.2113 369451.9076 -4218.9573 -4218.2113 PRESSURE: 2557 -4306.24 -44.4093 -123.087 -44.4093 -4471.29 17.4603 -123.087 17.4603 -3897.62 GPRESSURE: 2557 -4303.96 -45.7866 -117.293 -49.4898 -4466.63 14.9251 -123.135 13.511 -3884.73 ENERGY: 2557 3197.3171 4039.3801 5602.5768 13.0132 -110562.3471 4775.6160 0.0000 0.0000 0.0000 -92934.4439 0.0000 -92934.4439 -92934.4439 0.0000 -4225.0496 -4218.4410 369451.9076 -4225.0496 -4218.4410 PRESSURE: 2558 -4318.72 -39.0648 -126.534 -39.0648 -4486.02 19.3176 -126.534 19.3176 -3918.84 GPRESSURE: 2558 -4300.07 -38.1736 -117.715 -41.6726 -4469.01 15.6993 -124.409 14.0441 -3887.15 ENERGY: 2558 3207.7878 4038.0354 5602.5396 13.0742 -110568.8449 4777.7653 0.0000 0.0000 0.0000 -92929.6425 0.0000 -92929.6425 -92929.6425 0.0000 -4241.1925 -4218.7449 369451.9076 -4241.1925 -4218.7449 LINE MINIMIZER BRACKET: DX 0.000537081 0.00107416 DU -0.796731 4.8014 DUDX -3135.55 621.936 8225.45 PRESSURE: 2559 -4305.49 -44.8083 -122.835 -44.8083 -4470.44 17.317 -122.835 17.317 -3896.25 GPRESSURE: 2559 -4304.2 -46.3602 -117.26 -50.0811 -4466.46 14.863 -123.043 13.4657 -3884.55 ENERGY: 2559 3196.7717 4039.5517 5602.5842 13.0098 -110561.8568 4775.4871 0.0000 0.0000 0.0000 -92934.4523 0.0000 -92934.4523 -92934.4523 0.0000 -4224.0587 -4218.4020 369451.9076 -4224.0587 -4218.4020 LINE MINIMIZER BRACKET: DX 0.000457753 7.93276e-05 DU -0.805112 0.00838178 DUDX -3135.55 65.4051 621.936 PRESSURE: 2560 -4305.09 -45.0308 -122.689 -45.0308 -4469.96 17.2352 -122.689 17.2352 -3895.47 GPRESSURE: 2560 -4304.36 -46.6833 -117.242 -50.4149 -4466.36 14.8276 -122.99 13.4385 -3884.44 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2560 3196.4712 4039.6553 5602.5887 13.0079 -110561.5818 4775.4145 0.0000 0.0000 0.0000 -92934.4442 0.0000 -92934.4442 -92934.4442 0.0000 -4223.5086 -4218.3880 369451.9076 -4223.5086 -4218.3880 LINE MINIMIZER BRACKET: DX 4.57753e-05 7.93276e-05 DU -0.00815764 0.00838178 DUDX -255.691 65.4051 621.936 PRESSURE: 2561 -4305.44 -44.8406 -122.814 -44.8406 -4470.37 17.3002 -122.814 17.3002 -3896.13 GPRESSURE: 2561 -4304.23 -46.4057 -117.257 -50.128 -4466.44 14.8526 -123.036 13.4561 -3884.52 ENERGY: 2561 3196.7308 4039.5654 5602.5848 13.0095 -110561.8168 4775.4773 0.0000 0.0000 0.0000 -92934.4490 0.0000 -92934.4490 -92934.4490 0.0000 -4223.9810 -4218.3970 369451.9076 -4223.9810 -4218.3970 LINE MINIMIZER BRACKET: DX 6.1448e-06 7.93276e-05 DU -0.00334098 0.00838178 DUDX 22.3095 65.4051 621.936 PRESSURE: 2562 -4305.49 -44.8083 -122.835 -44.8083 -4470.44 17.317 -122.835 17.317 -3896.25 GPRESSURE: 2562 -4304.2 -46.3602 -117.26 -50.0811 -4466.46 14.863 -123.043 13.4657 -3884.55 ENERGY: 2562 3196.7717 4039.5517 5602.5842 13.0098 -110561.8568 4775.4871 0.0000 0.0000 0.0000 -92934.4523 0.0000 -92934.4523 -92934.4523 0.0000 -4224.0587 -4218.4020 369451.9076 -4224.0587 -4218.4020 LINE MINIMIZER REDUCING GRADIENT FROM 6787.2 TO 6.7872 PRESSURE: 2563 -4316.25 -46.9625 -121.936 -46.9625 -4472.37 17.2943 -121.936 17.2943 -3892.75 GPRESSURE: 2563 -4309.44 -45.6922 -117.023 -49.4799 -4467.46 13.9669 -123.056 12.4108 -3879.2 ENERGY: 2563 3198.0858 4038.4214 5602.5116 12.9545 -110565.1192 4776.1018 0.0000 0.0000 0.0000 -92937.0441 0.0000 -92937.0441 -92937.0441 0.0000 -4227.1231 -4218.7023 369451.9076 -4227.1231 -4218.7023 PRESSURE: 2564 -4328.4 -49.1692 -121.028 -49.1692 -4475.7 17.3052 -121.028 17.3052 -3890.71 GPRESSURE: 2564 -4314.69 -45.0986 -116.761 -48.9671 -4468.44 13.1137 -123.062 11.3934 -3873.96 ENERGY: 2564 3200.7879 4037.7672 5602.4675 12.9189 -110568.4577 4776.9015 0.0000 0.0000 0.0000 -92937.6146 0.0000 -92937.6146 -92937.6146 0.0000 -4231.6033 -4219.0309 369451.9076 -4231.6033 -4219.0309 PRESSURE: 2565 -4356.82 -53.3115 -119.116 -53.3115 -4486.69 17.1137 -119.116 17.1137 -3891.1 GPRESSURE: 2565 -4325.17 -43.7125 -116.098 -47.7985 -4470.48 11.2046 -122.958 9.13708 -3863.89 ENERGY: 2565 3210.3617 4037.8873 5602.4646 12.9072 -110575.4428 4779.0882 0.0000 0.0000 0.0000 -92932.7338 0.0000 -92932.7338 -92932.7338 0.0000 -4244.8695 -4219.8447 369451.9076 -4244.8695 -4219.8447 LINE MINIMIZER BRACKET: DX 0.000532854 0.00106571 DU -0.570487 4.88087 DUDX -3020.29 759.15 8382.42 PRESSURE: 2566 -4325.78 -48.7084 -121.218 -48.7084 -4474.92 17.3074 -121.218 17.3074 -3891.01 GPRESSURE: 2566 -4313.62 -45.2156 -116.818 -49.0694 -4468.27 13.2959 -123.061 11.6073 -3875.03 ENERGY: 2566 3200.1133 4037.8638 5602.4743 12.9246 -110567.7711 4776.7200 0.0000 0.0000 0.0000 -92937.6751 0.0000 -92937.6751 -92937.6751 0.0000 -4230.5705 -4218.9729 369451.9076 -4230.5705 -4218.9729 LINE MINIMIZER BRACKET: DX 0.000422317 0.000110537 DU -0.630928 0.0604413 DUDX -3020.29 -26.1805 759.15 PRESSURE: 2567 -4326.05 -48.7643 -121.199 -48.7643 -4475 17.3061 -121.199 17.3061 -3890.99 GPRESSURE: 2567 -4313.74 -45.2138 -116.812 -49.0693 -4468.29 13.2769 -123.062 11.5851 -3874.94 ENERGY: 2567 3200.1781 4037.8532 5602.4736 12.9240 -110567.8474 4776.7378 0.0000 0.0000 0.0000 -92937.6807 0.0000 -92937.6807 -92937.6807 0.0000 -4230.6792 -4218.9868 369451.9076 -4230.6792 -4218.9868 LINE MINIMIZER BRACKET: DX 1.10537e-05 9.94834e-05 DU -0.00565887 0.0661002 DUDX -26.1805 52.3491 759.15 PRESSURE: 2568 -4326.02 -48.76 -121.201 -48.76 -4475 17.3041 -121.201 17.3041 -3891 GPRESSURE: 2568 -4313.72 -45.2153 -116.812 -49.0706 -4468.29 13.2768 -123.062 11.5853 -3874.95 ENERGY: 2568 3200.1715 4037.8543 5602.4737 12.9241 -110567.8435 4776.7360 0.0000 0.0000 0.0000 -92937.6840 0.0000 -92937.6840 -92937.6840 0.0000 -4230.6723 -4218.9894 369451.9076 -4230.6723 -4218.9894 LINE MINIMIZER BRACKET: DX 9.94834e-06 1.10537e-06 DU -0.00890505 0.00324618 DUDX -26.1805 44.4816 52.3491 PRESSURE: 2569 -4326 -48.756 -121.203 -48.756 -4474.99 17.3032 -121.203 17.3032 -3891 GPRESSURE: 2569 -4313.71 -45.2165 -116.813 -49.0715 -4468.29 13.2776 -123.062 11.5862 -3874.96 ENERGY: 2569 3200.1657 4037.8552 5602.4737 12.9242 -110567.8364 4776.7344 0.0000 0.0000 0.0000 -92937.6832 0.0000 -92937.6832 -92937.6832 0.0000 -4230.6622 -4218.9878 369451.9076 -4230.6622 -4218.9878 LINE MINIMIZER BRACKET: DX 9.94834e-07 1.10537e-06 DU -0.000776753 0.00324618 DUDX 37.4112 44.4816 52.3491 PRESSURE: 2570 -4326.02 -48.76 -121.201 -48.76 -4475 17.3041 -121.201 17.3041 -3891 GPRESSURE: 2570 -4313.72 -45.2153 -116.812 -49.0706 -4468.29 13.2768 -123.062 11.5853 -3874.95 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2570 3200.1715 4037.8543 5602.4737 12.9241 -110567.8435 4776.7360 0.0000 0.0000 0.0000 -92937.6840 0.0000 -92937.6840 -92937.6840 0.0000 -4230.6723 -4218.9894 369451.9076 -4230.6723 -4218.9894 LINE MINIMIZER REDUCING GRADIENT FROM 6132.7 TO 6.1327 PRESSURE: 2571 -4323.02 -51.177 -120.095 -51.177 -4471.52 17.4459 -120.095 17.4459 -3890.54 GPRESSURE: 2571 -4313.58 -47.8392 -116.724 -50.672 -4465.61 14.0874 -123.163 12.0578 -3878.71 ENERGY: 2571 3198.7940 4037.2442 5602.4399 12.8736 -110568.9394 4777.4187 0.0000 0.0000 0.0000 -92940.1689 0.0000 -92940.1689 -92940.1689 0.0000 -4228.3610 -4219.2973 369451.9076 -4228.3610 -4219.2973 PRESSURE: 2572 -4321.14 -53.4436 -118.93 -53.4436 -4469.48 17.5677 -118.93 17.5677 -3891.46 GPRESSURE: 2572 -4313.29 -50.338 -116.591 -52.1677 -4463.08 14.8699 -123.227 12.4947 -3882.65 ENERGY: 2572 3198.6429 4037.0160 5602.4318 12.8519 -110570.1555 4778.2763 0.0000 0.0000 0.0000 -92940.9367 0.0000 -92940.9367 -92940.9367 0.0000 -4227.3572 -4219.6709 369451.9076 -4227.3572 -4219.6709 PRESSURE: 2573 -4321.45 -58.0074 -116.66 -58.0074 -4468.91 17.7735 -116.66 17.7735 -3897.01 GPRESSURE: 2573 -4313.01 -55.4525 -116.41 -55.2757 -4457.76 16.3776 -123.476 13.3047 -3890.66 ENERGY: 2573 3202.0245 4037.7044 5602.4921 12.8946 -110572.8244 4780.5461 0.0000 0.0000 0.0000 -92937.1626 0.0000 -92937.1626 -92937.1626 0.0000 -4229.1209 -4220.4732 369451.9076 -4229.1209 -4220.4732 LINE MINIMIZER BRACKET: DX 0.000556326 0.00111265 DU -0.767842 3.77408 DUDX -2984.02 176.241 6550.91 PRESSURE: 2574 -4321.29 -53.2127 -119.046 -53.2127 -4469.62 17.5617 -119.046 17.5617 -3891.28 GPRESSURE: 2574 -4313.33 -50.083 -116.603 -52.011 -4463.33 14.799 -123.219 12.4583 -3882.23 ENERGY: 2574 3198.6028 4037.0216 5602.4314 12.8528 -110570.0267 4778.1824 0.0000 0.0000 0.0000 -92940.9356 0.0000 -92940.9356 -92940.9356 0.0000 -4227.3970 -4219.6284 369451.9076 -4227.3970 -4219.6284 LINE MINIMIZER BRACKET: DX 5.56326e-05 0.00111265 DU -0.00108854 3.77408 DUDX -140.52 176.241 6550.91 PRESSURE: 2575 -4321.21 -53.3465 -118.989 -53.3465 -4469.54 17.5648 -118.989 17.5648 -3891.37 GPRESSURE: 2575 -4313.32 -50.2295 -116.604 -52.1035 -4463.19 14.8381 -123.23 12.4784 -3882.45 ENERGY: 2575 3198.6233 4037.0180 5602.4316 12.8523 -110570.0973 4778.2338 0.0000 0.0000 0.0000 -92940.9383 0.0000 -92940.9383 -92940.9383 0.0000 -4227.3734 -4219.6514 369451.9076 -4227.3734 -4219.6514 LINE MINIMIZER BRACKET: DX 3.05959e-05 2.50367e-05 DU -0.00264812 0.00155958 DUDX -140.52 33.6633 176.241 PRESSURE: 2576 -4321.23 -53.328 -118.994 -53.328 -4469.55 17.5649 -118.994 17.5649 -3891.36 GPRESSURE: 2576 -4313.33 -50.2091 -116.6 -52.0905 -4463.21 14.8332 -123.225 12.476 -3882.42 ENERGY: 2576 3198.6202 4037.0185 5602.4316 12.8523 -110570.0933 4778.2266 0.0000 0.0000 0.0000 -92940.9441 0.0000 -92940.9441 -92940.9441 0.0000 -4227.3826 -4219.6544 369451.9076 -4227.3826 -4219.6544 LINE MINIMIZER BRACKET: DX 2.63121e-05 4.28384e-06 DU -0.00846337 0.00581525 DUDX -140.52 9.3017 33.6633 PRESSURE: 2577 -4321.23 -53.3193 -118.999 -53.3193 -4469.56 17.5656 -118.999 17.5656 -3891.34 GPRESSURE: 2577 -4313.33 -50.1991 -116.6 -52.0854 -4463.22 14.8306 -123.224 12.4752 -3882.39 ENERGY: 2577 3198.6184 4037.0188 5602.4315 12.8524 -110570.0804 4778.2222 0.0000 0.0000 0.0000 -92940.9372 0.0000 -92940.9372 -92940.9372 0.0000 -4227.3774 -4219.6454 369451.9076 -4227.3774 -4219.6454 LINE MINIMIZER BRACKET: DX 2.63121e-06 4.28384e-06 DU -0.00687644 0.00581525 DUDX -5.70965 9.3017 33.6633 LINE MINIMIZER REDUCING GRADIENT FROM 6512.16 TO 6.51216 PRESSURE: 2578 -4312.92 -50.7867 -120.486 -50.7867 -4469.24 15.3156 -120.486 15.3156 -3889.05 GPRESSURE: 2578 -4308.85 -50.4555 -118.273 -51.0832 -4462.03 15.756 -125.004 12.6584 -3883.17 ENERGY: 2578 3196.4338 4037.5717 5602.4538 12.8381 -110571.9484 4779.1731 0.0000 0.0000 0.0000 -92943.4778 0.0000 -92943.4778 -92943.4778 0.0000 -4223.7366 -4218.0166 369451.9076 -4223.7366 -4218.0166 PRESSURE: 2579 -4306.06 -48.2353 -121.854 -48.2353 -4470.35 12.962 -121.854 12.962 -3888.03 GPRESSURE: 2579 -4304.53 -50.7232 -119.835 -50.0883 -4460.94 16.5754 -126.676 12.7377 -3883.96 ENERGY: 2579 3195.5494 4038.5580 5602.4936 12.8375 -110573.9588 4780.3125 0.0000 0.0000 0.0000 -92944.2078 0.0000 -92944.2078 -92944.2078 0.0000 -4221.4824 -4216.4749 369451.9076 -4221.4824 -4216.4749 PRESSURE: 2580 -4296.2 -43.0036 -124.216 -43.0036 -4476.54 8.0949 -124.216 8.0949 -3889.81 GPRESSURE: 2580 -4295.85 -51.2105 -122.61 -48.0772 -4458.67 18.0629 -129.703 12.7313 -3885.59 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2580 3197.6991 4041.8304 5602.6255 12.8781 -110578.1653 4783.1912 0.0000 0.0000 0.0000 -92939.9409 0.0000 -92939.9409 -92939.9409 0.0000 -4220.8499 -4213.3703 369451.9076 -4220.8499 -4213.3703 LINE MINIMIZER BRACKET: DX 0.000536238 0.00107248 DU -0.730013 4.26693 DUDX -3049.24 433.648 7481.06 PRESSURE: 2581 -4306.83 -48.5416 -121.691 -48.5416 -4470.17 13.2536 -121.691 13.2536 -3888.08 GPRESSURE: 2581 -4305.06 -50.6873 -119.647 -50.2057 -4461.09 16.4844 -126.472 12.7366 -3883.85 ENERGY: 2581 3195.5870 4038.4158 5602.4879 12.8369 -110573.7202 4780.1646 0.0000 0.0000 0.0000 -92944.2280 0.0000 -92944.2280 -92944.2280 0.0000 -4221.6937 -4216.6686 369451.9076 -4221.6937 -4216.6686 LINE MINIMIZER BRACKET: DX 0.000471465 6.47737e-05 DU -0.750228 0.0202147 DUDX -3049.24 11.7358 433.648 PRESSURE: 2582 -4307.38 -48.7667 -121.587 -48.7667 -4470.01 13.4515 -121.587 13.4515 -3888.12 GPRESSURE: 2582 -4305.43 -50.6645 -119.525 -50.2906 -4461.16 16.4032 -126.342 12.721 -3883.77 ENERGY: 2582 3195.6264 4038.3163 5602.4838 12.8365 -110573.5241 4780.0588 0.0000 0.0000 0.0000 -92944.2023 0.0000 -92944.2023 -92944.2023 0.0000 -4221.8353 -4216.7863 369451.9076 -4221.8353 -4216.7863 LINE MINIMIZER BRACKET: DX 4.71465e-05 6.47737e-05 DU -0.0257951 0.0202147 DUDX -295.126 11.7358 433.648 PRESSURE: 2583 -4306.9 -48.5682 -121.687 -48.5682 -4470.15 13.2682 -121.687 13.2682 -3888.09 GPRESSURE: 2583 -4305.11 -50.6897 -119.642 -50.2187 -4461.09 16.4715 -126.466 12.7298 -3883.85 ENERGY: 2583 3195.5905 4038.4057 5602.4874 12.8368 -110573.7055 4780.1540 0.0000 0.0000 0.0000 -92944.2310 0.0000 -92944.2310 -92944.2310 0.0000 -4221.7126 -4216.6857 369451.9076 -4221.7126 -4216.6857 LINE MINIMIZER BRACKET: DX 4.24318e-05 4.71465e-06 DU -0.0287895 0.0029944 DUDX -295.126 -18.9589 11.7358 PRESSURE: 2584 -4306.89 -48.5634 -121.687 -48.5634 -4470.15 13.2671 -121.687 13.2671 -3888.09 GPRESSURE: 2584 -4305.1 -50.6874 -119.641 -50.2151 -4461.1 16.473 -126.466 12.7309 -3883.85 ENERGY: 2584 3195.5902 4038.4067 5602.4875 12.8368 -110573.7064 4780.1550 0.0000 0.0000 0.0000 -92944.2302 0.0000 -92944.2302 -92944.2302 0.0000 -4221.7100 -4216.6835 369451.9076 -4221.7100 -4216.6835 LINE MINIMIZER BRACKET: DX 4.24318e-05 4.71465e-07 DU -0.0287895 0.000843648 DUDX -295.126 -18.9589 -15.8841 PRESSURE: 2585 -4306.9 -48.5682 -121.687 -48.5682 -4470.15 13.2682 -121.687 13.2682 -3888.09 GPRESSURE: 2585 -4305.11 -50.6897 -119.642 -50.2187 -4461.09 16.4715 -126.466 12.7298 -3883.85 ENERGY: 2585 3195.5905 4038.4057 5602.4874 12.8368 -110573.7055 4780.1540 0.0000 0.0000 0.0000 -92944.2310 0.0000 -92944.2310 -92944.2310 0.0000 -4221.7126 -4216.6857 369451.9076 -4221.7126 -4216.6857 LINE MINIMIZER REDUCING GRADIENT FROM 6080.03 TO 6.08003 PRESSURE: 2586 -4313.38 -49.2702 -120.166 -49.2702 -4471.54 10.0187 -120.166 10.0187 -3884.66 GPRESSURE: 2586 -4309.31 -52.9194 -118.822 -52.2993 -4461.46 14.6883 -125.446 11.136 -3880.15 ENERGY: 2586 3195.2804 4040.3586 5602.4324 12.8100 -110578.9826 4781.3931 0.0000 0.0000 0.0000 -92946.7082 0.0000 -92946.7082 -92946.7082 0.0000 -4223.1933 -4216.9739 369451.9076 -4223.1933 -4216.9739 PRESSURE: 2587 -4321.22 -49.8576 -118.547 -49.8576 -4474.16 6.73052 -118.547 6.73052 -3882.45 GPRESSURE: 2587 -4313.68 -55.0743 -117.928 -54.3036 -4461.81 12.8652 -124.363 9.50214 -3876.42 ENERGY: 2587 3196.1706 4042.7067 5602.4006 12.7963 -110584.3676 4782.8071 0.0000 0.0000 0.0000 -92947.4863 0.0000 -92947.4863 -92947.4863 0.0000 -4225.9464 -4217.3057 369451.9076 -4225.9464 -4217.3057 PRESSURE: 2588 -4340.26 -50.9296 -115.269 -50.9296 -4483.2 0.0681933 -115.269 0.0681933 -3881.94 GPRESSURE: 2588 -4322.17 -59.3834 -116.133 -58.32 -4462.52 9.12573 -122.249 6.14103 -3869.17 ENERGY: 2588 3201.5747 4048.5881 5602.4072 12.8084 -110595.3547 4786.1907 0.0000 0.0000 0.0000 -92943.7856 0.0000 -92943.7856 -92943.7856 0.0000 -4235.1311 -4217.9530 369451.9076 -4235.1311 -4217.9530 LINE MINIMIZER BRACKET: DX 0.000550954 0.00110191 DU -0.778066 3.70064 DUDX -2963.61 171.935 6520.58 PRESSURE: 2589 -4320.38 -49.7887 -118.717 -49.7887 -4473.85 7.07611 -118.717 7.07611 -3882.6 GPRESSURE: 2589 -4313.24 -54.8471 -118.026 -54.0903 -4461.78 13.0635 -124.477 9.68289 -3876.78 ENERGY: 2589 3196.0274 4042.4541 5602.4027 12.7970 -110583.8204 4782.6576 0.0000 0.0000 0.0000 -92947.4814 0.0000 -92947.4814 -92947.4814 0.0000 -4225.6100 -4217.2670 369451.9076 -4225.6100 -4217.2670 LINE MINIMIZER BRACKET: DX 5.50954e-05 0.00110191 DU -0.0048252 3.70064 DUDX -142.517 171.935 6520.58 PRESSURE: 2590 -4320.93 -49.8287 -118.598 -49.8287 -4474.06 6.84601 -118.598 6.84601 -3882.52 GPRESSURE: 2590 -4313.53 -54.9921 -117.956 -54.2261 -4461.81 12.9311 -124.396 9.5621 -3876.56 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2590 3196.1219 4042.6226 5602.4013 12.7965 -110584.1919 4782.7574 0.0000 0.0000 0.0000 -92947.4923 0.0000 -92947.4923 -92947.4923 0.0000 -4225.8396 -4217.2988 369451.9076 -4225.8396 -4217.2988 LINE MINIMIZER BRACKET: DX 3.68443e-05 1.82511e-05 DU -0.0108687 0.00604348 DUDX -142.517 67.6044 171.935 PRESSURE: 2591 -4320.88 -49.822 -118.61 -49.822 -4474.05 6.86999 -118.61 6.86999 -3882.53 GPRESSURE: 2591 -4313.5 -54.975 -117.963 -54.2095 -4461.81 12.9453 -124.404 9.57511 -3876.59 ENERGY: 2591 3196.1122 4042.6057 5602.4014 12.7965 -110584.1580 4782.7474 0.0000 0.0000 0.0000 -92947.4947 0.0000 -92947.4947 -92947.4947 0.0000 -4225.8197 -4217.2989 369451.9076 -4225.8197 -4217.2989 LINE MINIMIZER BRACKET: DX 3.31598e-05 3.68443e-06 DU -0.01331 0.00244134 DUDX -142.517 46.5632 67.6044 PRESSURE: 2592 -4320.82 -49.8208 -118.62 -49.8208 -4474.02 6.89047 -118.62 6.89047 -3882.52 GPRESSURE: 2592 -4313.47 -54.9646 -117.969 -54.2001 -4461.8 12.957 -124.411 9.58579 -3876.59 ENERGY: 2592 3196.1035 4042.5905 5602.4015 12.7966 -110584.1121 4782.7384 0.0000 0.0000 0.0000 -92947.4816 0.0000 -92947.4816 -92947.4816 0.0000 -4225.7858 -4217.2832 369451.9076 -4225.7858 -4217.2832 LINE MINIMIZER BRACKET: DX 3.31598e-06 3.68443e-06 DU -0.0131511 0.00244134 DUDX 27.6439 46.5632 67.6044 PRESSURE: 2593 -4320.88 -49.822 -118.61 -49.822 -4474.05 6.86999 -118.61 6.86999 -3882.53 GPRESSURE: 2593 -4313.5 -54.975 -117.963 -54.2095 -4461.81 12.9453 -124.404 9.57511 -3876.59 ENERGY: 2593 3196.1122 4042.6057 5602.4014 12.7965 -110584.1580 4782.7474 0.0000 0.0000 0.0000 -92947.4948 0.0000 -92947.4948 -92947.4948 0.0000 -4225.8197 -4217.2989 369451.9076 -4225.8197 -4217.2989 LINE MINIMIZER REDUCING GRADIENT FROM 6565.39 TO 6.56539 PRESSURE: 2594 -4323.65 -49.2403 -116.978 -49.2403 -4471.04 7.04108 -116.978 7.04108 -3884.63 GPRESSURE: 2594 -4315.02 -53.4628 -117.472 -52.8155 -4460.16 12.8958 -123.453 10.1622 -3880.49 ENERGY: 2594 3196.3516 4044.3959 5602.2458 12.8000 -110589.9004 4784.2008 0.0000 0.0000 0.0000 -92949.9063 0.0000 -92949.9063 -92949.9063 0.0000 -4226.4379 -4218.5578 369451.9076 -4226.4379 -4218.5578 PRESSURE: 2595 -4328.03 -48.6025 -115.316 -48.6025 -4469.37 7.23063 -115.316 7.23063 -3888.45 GPRESSURE: 2595 -4316.83 -51.9365 -116.976 -51.4108 -4458.55 12.8484 -122.508 10.7718 -3884.76 ENERGY: 2595 3197.9372 4046.5804 5602.1206 12.8278 -110595.9113 4785.8444 0.0000 0.0000 0.0000 -92950.6009 0.0000 -92950.6009 -92950.6009 0.0000 -4228.6149 -4220.0433 369451.9076 -4228.6149 -4220.0433 PRESSURE: 2596 -4340.6 -47.2244 -111.917 -47.2244 -4469.67 7.35104 -111.917 7.35104 -3900.07 GPRESSURE: 2596 -4320.27 -48.9056 -115.968 -48.6275 -4455.02 12.4853 -120.661 11.7435 -3893.2 ENERGY: 2596 3205.1614 4052.1315 5601.9628 12.9562 -110607.9372 4789.7359 0.0000 0.0000 0.0000 -92945.9894 0.0000 -92945.9894 -92945.9894 0.0000 -4236.7799 -4222.8298 369451.9076 -4236.7799 -4222.8298 LINE MINIMIZER BRACKET: DX 0.000522507 0.00104501 DU -0.694685 4.61149 DUDX -2942.64 697.758 8058.24 PRESSURE: 2597 -4327.13 -48.7169 -115.606 -48.7169 -4469.57 7.20159 -115.606 7.20159 -3887.66 GPRESSURE: 2597 -4316.46 -52.1999 -117.06 -51.6519 -4458.84 12.8618 -122.673 10.6704 -3883.98 ENERGY: 2597 3197.5684 4046.1764 5602.1399 12.8213 -110594.8476 4785.5476 0.0000 0.0000 0.0000 -92950.5940 0.0000 -92950.5940 -92950.5940 0.0000 -4228.1189 -4219.7607 369451.9076 -4228.1189 -4219.7607 LINE MINIMIZER BRACKET: DX 8.99193e-05 0.00104501 DU -0.0069623 4.61149 DUDX 69.8353 697.758 8058.24 PRESSURE: 2598 -4328.03 -48.6025 -115.316 -48.6025 -4469.37 7.23063 -115.316 7.23063 -3888.45 GPRESSURE: 2598 -4316.83 -51.9365 -116.976 -51.4108 -4458.55 12.8484 -122.508 10.7718 -3884.76 ENERGY: 2598 3197.9372 4046.5804 5602.1206 12.8278 -110595.9113 4785.8444 0.0000 0.0000 0.0000 -92950.6009 0.0000 -92950.6009 -92950.6009 0.0000 -4228.6149 -4220.0433 369451.9076 -4228.6149 -4220.0433 LINE MINIMIZER REDUCING GRADIENT FROM 7104.65 TO 7.10465 PRESSURE: 2599 -4322.9 -47.737 -115.171 -47.737 -4461.51 7.85045 -115.171 7.85045 -3880.07 GPRESSURE: 2599 -4317.32 -50.4474 -116.379 -50.1534 -4455.45 13.0325 -121.502 11.0823 -3882.2 ENERGY: 2599 3196.3912 4047.4554 5602.0219 12.8531 -110599.1530 4787.3910 0.0000 0.0000 0.0000 -92953.0403 0.0000 -92953.0403 -92953.0403 0.0000 -4221.4949 -4218.3197 369451.9076 -4221.4949 -4218.3197 PRESSURE: 2600 -4319.5 -46.9109 -114.802 -46.9109 -4455.25 8.43715 -114.802 8.43715 -3873.38 GPRESSURE: 2600 -4317.93 -49.0398 -115.594 -48.9905 -4452.38 13.1572 -120.324 11.3383 -3879.72 TIMING: 2600 CPU: 29.5718, 0.0109519/step Wall: 29.5718, 0.0109519/step, 0.00425906 hours remaining, 3774.484375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2600 3196.0107 4048.7420 5601.9524 12.8992 -110602.5738 4789.1581 0.0000 0.0000 0.0000 -92953.8114 0.0000 -92953.8114 -92953.8114 0.0000 -4216.0449 -4216.6751 369451.9076 -4216.0449 -4216.6751 PRESSURE: 2601 -4317.28 -45.0761 -113.867 -45.0761 -4447.23 9.54933 -113.867 9.54933 -3864.86 GPRESSURE: 2601 -4318.96 -46.1818 -113.957 -46.6237 -4446.03 13.2698 -117.932 11.7297 -3874.77 ENERGY: 2601 3198.7607 4052.5503 5601.9017 13.0544 -110609.6368 4793.3991 0.0000 0.0000 0.0000 -92949.9707 0.0000 -92949.9707 -92949.9707 0.0000 -4209.7870 -4213.2547 369451.9076 -4209.7870 -4213.2547 LINE MINIMIZER BRACKET: DX 0.000475196 0.000950392 DU -0.77109 3.84074 DUDX -3439.06 250.929 7742.88 PRESSURE: 2602 -4319.79 -46.9712 -114.849 -46.9712 -4455.82 8.37537 -114.849 8.37537 -3874.01 GPRESSURE: 2602 -4317.89 -49.1568 -115.682 -49.0825 -4452.7 13.1422 -120.45 11.3103 -3880 ENERGY: 2602 3195.9962 4048.5948 5601.9580 12.8937 -110602.2481 4788.9712 0.0000 0.0000 0.0000 -92953.8342 0.0000 -92953.8342 -92953.8342 0.0000 -4216.5406 -4216.8611 369451.9076 -4216.5406 -4216.8611 LINE MINIMIZER BRACKET: DX 0.000427676 4.75196e-05 DU -0.793872 0.0227829 DUDX -3439.06 -119.577 250.929 PRESSURE: 2603 -4319.76 -46.9671 -114.852 -46.9671 -4455.77 8.3757 -114.852 8.3757 -3873.94 GPRESSURE: 2603 -4317.9 -49.1472 -115.68 -49.075 -4452.67 13.1375 -120.444 11.3073 -3879.96 ENERGY: 2603 3195.9972 4048.6093 5601.9575 12.8942 -110602.2794 4788.9898 0.0000 0.0000 0.0000 -92953.8314 0.0000 -92953.8314 -92953.8314 0.0000 -4216.4889 -4216.8412 369451.9076 -4216.4889 -4216.8412 LINE MINIMIZER BRACKET: DX 0.000427676 4.75196e-06 DU -0.793872 0.00278206 DUDX -3439.06 -119.577 -82.4433 PRESSURE: 2604 -4319.79 -46.9712 -114.849 -46.9712 -4455.82 8.37537 -114.849 8.37537 -3874.01 GPRESSURE: 2604 -4317.89 -49.1568 -115.682 -49.0825 -4452.7 13.1422 -120.45 11.3103 -3880 ENERGY: 2604 3195.9962 4048.5948 5601.9580 12.8937 -110602.2481 4788.9712 0.0000 0.0000 0.0000 -92953.8342 0.0000 -92953.8342 -92953.8342 0.0000 -4216.5406 -4216.8611 369451.9076 -4216.5406 -4216.8611 LINE MINIMIZER REDUCING GRADIENT FROM 5880.84 TO 5.88084 PRESSURE: 2605 -4308.55 -46.7696 -115.339 -46.7696 -4446.51 9.16979 -115.339 9.16979 -3861.36 GPRESSURE: 2605 -4314.38 -49.4678 -113.541 -50.0216 -4448.87 13.3127 -118.033 11.0522 -3870.57 ENERGY: 2605 3193.2704 4047.7293 5601.9429 12.8708 -110602.1642 4790.1675 0.0000 0.0000 0.0000 -92956.1832 0.0000 -92956.1832 -92956.1832 0.0000 -4205.4710 -4211.2748 369451.9076 -4205.4710 -4211.2748 PRESSURE: 2606 -4298.46 -46.5677 -115.815 -46.5677 -4438.29 9.92882 -115.815 9.92882 -3849.99 GPRESSURE: 2606 -4310.83 -49.8158 -111.411 -50.9975 -4444.94 13.4394 -115.635 10.7543 -3861.23 ENERGY: 2606 3191.8584 4047.2659 5601.9438 12.8630 -110602.0960 4791.5170 0.0000 0.0000 0.0000 -92956.6479 0.0000 -92956.6479 -92956.6479 0.0000 -4195.5780 -4205.6686 369451.9076 -4195.5780 -4205.6686 PRESSURE: 2607 -4281.94 -46.122 -116.565 -46.122 -4425.52 11.3514 -116.565 11.3514 -3831.04 GPRESSURE: 2607 -4303.79 -50.5538 -106.996 -52.9983 -4437.24 13.5907 -110.736 10.0725 -3842.72 ENERGY: 2607 3192.9804 4047.5458 5601.9935 12.8923 -110602.1993 4794.7020 0.0000 0.0000 0.0000 -92952.0853 0.0000 -92952.0853 -92952.0853 0.0000 -4179.5014 -4194.5826 369451.9076 -4179.5014 -4194.5826 LINE MINIMIZER BRACKET: DX 0.000552515 0.00110503 DU -0.46465 4.56261 DUDX -2573.78 743.677 7429.13 PRESSURE: 2608 -4300.71 -46.6311 -115.727 -46.6311 -4440.09 9.74829 -115.727 9.74829 -3852.55 GPRESSURE: 2608 -4311.66 -49.7462 -111.933 -50.7816 -4445.85 13.4077 -116.219 10.8236 -3863.42 ENERGY: 2608 3192.0718 4047.3385 5601.9422 12.8635 -110602.1015 4791.1863 0.0000 0.0000 0.0000 -92956.6993 0.0000 -92956.6993 -92956.6993 0.0000 -4197.7844 -4206.9761 369451.9076 -4197.7844 -4206.9761 LINE MINIMIZER BRACKET: DX 0.000422867 0.000129648 DU -0.516043 0.0513938 DUDX -2573.78 -36.1715 743.677 PRESSURE: 2609 -4300.48 -46.6265 -115.739 -46.6265 -4439.9 9.76882 -115.739 9.76882 -3852.29 GPRESSURE: 2609 -4311.57 -49.7553 -111.882 -50.8052 -4445.74 13.4134 -116.163 10.8191 -3863.21 ENERGY: 2609 3192.0472 4047.3302 5601.9423 12.8634 -110602.0970 4791.2189 0.0000 0.0000 0.0000 -92956.6950 0.0000 -92956.6950 -92956.6950 0.0000 -4197.5569 -4206.8412 369451.9076 -4197.5569 -4206.8412 LINE MINIMIZER BRACKET: DX 0.000422867 1.29648e-05 DU -0.516043 0.00428931 DUDX -2573.78 -36.1715 41.7647 PRESSURE: 2610 -4300.69 -46.6299 -115.728 -46.6299 -4440.07 9.74956 -115.728 9.74956 -3852.52 GPRESSURE: 2610 -4311.65 -49.7465 -111.927 -50.7832 -4445.84 13.4076 -116.213 10.8223 -3863.4 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2610 3192.0693 4047.3377 5601.9422 12.8635 -110602.1007 4791.1895 0.0000 0.0000 0.0000 -92956.6986 0.0000 -92956.6986 -92956.6986 0.0000 -4197.7613 -4206.9623 369451.9076 -4197.7613 -4206.9623 LINE MINIMIZER BRACKET: DX 0.000422867 1.29648e-06 DU -0.516043 0.000719886 DUDX -2573.78 -36.1715 -28.3701 PRESSURE: 2611 -4300.71 -46.6311 -115.727 -46.6311 -4440.09 9.74829 -115.727 9.74829 -3852.55 GPRESSURE: 2611 -4311.66 -49.7462 -111.933 -50.7816 -4445.85 13.4077 -116.219 10.8236 -3863.42 ENERGY: 2611 3192.0718 4047.3385 5601.9422 12.8635 -110602.1014 4791.1863 0.0000 0.0000 0.0000 -92956.6993 0.0000 -92956.6993 -92956.6993 0.0000 -4197.7844 -4206.9761 369451.9076 -4197.7844 -4206.9761 LINE MINIMIZER REDUCING GRADIENT FROM 6649.09 TO 6.64909 PRESSURE: 2612 -4294.02 -45.7034 -116.313 -45.7034 -4434.16 11.2956 -116.313 11.2956 -3854.57 GPRESSURE: 2612 -4304.43 -47.517 -111.083 -49.5792 -4441.51 13.217 -114.523 10.4488 -3862.73 ENERGY: 2612 3191.6306 4045.8633 5601.8848 12.8468 -110604.1268 4792.7614 0.0000 0.0000 0.0000 -92959.1399 0.0000 -92959.1399 -92959.1399 0.0000 -4194.2485 -4202.8886 369451.9076 -4194.2485 -4202.8886 PRESSURE: 2613 -4288.74 -44.7196 -116.889 -44.7196 -4429.51 12.8634 -116.889 12.8634 -3857.95 GPRESSURE: 2613 -4297.28 -45.281 -110.248 -48.3555 -4437.16 13.0506 -112.863 10.1074 -3862.06 ENERGY: 2613 3192.4759 4044.8566 5601.8530 12.8595 -110606.2038 4794.5078 0.0000 0.0000 0.0000 -92959.6510 0.0000 -92959.6510 -92959.6510 0.0000 -4192.0658 -4198.8348 369451.9076 -4192.0658 -4198.8348 PRESSURE: 2614 -4282.42 -42.4772 -117.871 -42.4772 -4424.1 15.6852 -117.871 15.6852 -3868.93 GPRESSURE: 2614 -4283.18 -40.6241 -108.494 -45.7345 -4428.47 12.4128 -109.447 9.1499 -3860.96 ENERGY: 2614 3198.0391 4044.2510 5601.8664 12.9729 -110610.5893 4798.5476 0.0000 0.0000 0.0000 -92954.9123 0.0000 -92954.9123 -92954.9123 0.0000 -4191.8134 -4190.8699 369451.9076 -4191.8134 -4190.8699 LINE MINIMIZER BRACKET: DX 0.000510715 0.00102143 DU -0.511002 4.7387 DUDX -2926.34 814.284 8376.53 PRESSURE: 2615 -4289.8 -44.9304 -116.747 -44.9304 -4430.52 12.5309 -116.747 12.5309 -3857.1 GPRESSURE: 2615 -4298.87 -45.7674 -110.416 -48.6181 -4438.22 13.1061 -113.218 10.2021 -3862.24 ENERGY: 2615 3192.1743 4045.0416 5601.8579 12.8541 -110605.7673 4794.1007 0.0000 0.0000 0.0000 -92959.7387 0.0000 -92959.7387 -92959.7387 0.0000 -4192.4736 -4199.7769 369451.9076 -4192.4736 -4199.7769 LINE MINIMIZER BRACKET: DX 0.000396142 0.000114574 DU -0.598707 0.087705 DUDX -2926.34 -26.7168 814.284 PRESSURE: 2616 -4289.68 -44.9174 -116.752 -44.9174 -4430.42 12.5753 -116.752 12.5753 -3857.18 GPRESSURE: 2616 -4298.71 -45.7274 -110.39 -48.5993 -4438.12 13.1123 -113.173 10.2029 -3862.21 ENERGY: 2616 3192.2015 4045.0221 5601.8573 12.8545 -110605.8078 4794.1410 0.0000 0.0000 0.0000 -92959.7313 0.0000 -92959.7313 -92959.7313 0.0000 -4192.4266 -4199.6797 369451.9076 -4192.4266 -4199.6797 LINE MINIMIZER BRACKET: DX 0.000396142 1.14574e-05 DU -0.598707 0.00738559 DUDX -2926.34 -26.7168 57.2378 PRESSURE: 2617 -4289.79 -44.9301 -116.747 -44.9301 -4430.51 12.5343 -116.747 12.5343 -3857.12 GPRESSURE: 2617 -4298.86 -45.7645 -110.413 -48.6172 -4438.21 13.1053 -113.213 10.2011 -3862.24 ENERGY: 2617 3192.1770 4045.0397 5601.8578 12.8541 -110605.7737 4794.1048 0.0000 0.0000 0.0000 -92959.7403 0.0000 -92959.7403 -92959.7403 0.0000 -4192.4713 -4199.7697 369451.9076 -4192.4713 -4199.7697 LINE MINIMIZER BRACKET: DX 1.14574e-06 1.03116e-05 DU -0.00166773 0.00905332 DUDX -26.7168 -18.3535 57.2378 PRESSURE: 2618 -4289.77 -44.9262 -116.745 -44.9262 -4430.5 12.5384 -116.745 12.5384 -3857.12 GPRESSURE: 2618 -4298.84 -45.758 -110.409 -48.6126 -4438.2 13.1059 -113.207 10.2016 -3862.24 ENERGY: 2618 3192.1794 4045.0379 5601.8578 12.8542 -110605.7765 4794.1084 0.0000 0.0000 0.0000 -92959.7389 0.0000 -92959.7389 -92959.7389 0.0000 -4192.4662 -4199.7600 369451.9076 -4192.4662 -4199.7600 LINE MINIMIZER BRACKET: DX 1.14574e-06 1.03116e-06 DU -0.00166773 0.00146043 DUDX -26.7168 -18.3535 -10.779 PRESSURE: 2619 -4289.79 -44.9301 -116.747 -44.9301 -4430.51 12.5343 -116.747 12.5343 -3857.12 GPRESSURE: 2619 -4298.86 -45.7645 -110.413 -48.6172 -4438.21 13.1053 -113.213 10.2011 -3862.24 ENERGY: 2619 3192.1770 4045.0397 5601.8578 12.8541 -110605.7737 4794.1048 0.0000 0.0000 0.0000 -92959.7403 0.0000 -92959.7403 -92959.7403 0.0000 -4192.4713 -4199.7697 369451.9076 -4192.4713 -4199.7697 LINE MINIMIZER REDUCING GRADIENT FROM 6500.67 TO 6.50067 PRESSURE: 2620 -4298.93 -46.469 -116.621 -46.469 -4432.5 12.0096 -116.621 12.0096 -3862.95 GPRESSURE: 2620 -4299.36 -44.5152 -111.298 -48.5141 -4437.05 10.683 -112.977 8.24909 -3863.76 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2620 3194.8578 4043.7247 5601.7842 12.8560 -110611.4687 4796.0450 0.0000 0.0000 0.0000 -92962.2009 0.0000 -92962.2009 -92962.2009 0.0000 -4198.1283 -4200.0552 369451.9076 -4198.1283 -4200.0552 PRESSURE: 2621 -4309.5 -47.9445 -116.432 -47.9445 -4435.77 11.4544 -116.432 11.4544 -3870.08 GPRESSURE: 2621 -4299.91 -43.2351 -112.137 -48.389 -4435.89 8.24717 -112.702 6.29159 -3865.26 ENERGY: 2621 3198.6390 4042.8480 5601.7422 12.8754 -110617.2263 4798.1580 0.0000 0.0000 0.0000 -92962.9637 0.0000 -92962.9637 -92962.9637 0.0000 -4205.1173 -4200.3541 369451.9076 -4205.1173 -4200.3541 PRESSURE: 2622 -4334.61 -50.8367 -115.824 -50.8367 -4446.04 10.2757 -115.824 10.2757 -3888.6 GPRESSURE: 2622 -4300.92 -40.7409 -113.588 -48.1973 -4433.4 3.37321 -111.972 2.36145 -3868.55 ENERGY: 2622 3209.5238 4042.4083 5601.7531 12.9659 -110628.9478 4802.9382 0.0000 0.0000 0.0000 -92959.3585 0.0000 -92959.3585 -92959.3585 0.0000 -4223.0810 -4200.9580 369451.9076 -4223.0810 -4200.9580 LINE MINIMIZER BRACKET: DX 0.000512674 0.00102535 DU -0.762737 3.60519 DUDX -3208.88 104.179 6823.14 PRESSURE: 2623 -4308.36 -47.7986 -116.456 -47.7986 -4435.37 11.511 -116.456 11.511 -3869.33 GPRESSURE: 2623 -4299.84 -43.3627 -112.057 -48.4024 -4435.99 8.48999 -112.734 6.48882 -3865.13 ENERGY: 2623 3198.2113 4042.9160 5601.7450 12.8727 -110616.6425 4797.9387 0.0000 0.0000 0.0000 -92962.9589 0.0000 -92962.9589 -92962.9589 0.0000 -4204.3532 -4200.3190 369451.9076 -4204.3532 -4200.3190 LINE MINIMIZER BRACKET: DX 5.12674e-05 0.00102535 DU -0.004724 3.60519 DUDX -228.446 104.179 6823.14 PRESSURE: 2624 -4309.19 -47.9067 -116.431 -47.9067 -4435.67 11.4668 -116.431 11.4668 -3869.89 GPRESSURE: 2624 -4299.89 -43.27 -112.108 -48.3934 -4435.93 8.30867 -112.704 6.34165 -3865.23 ENERGY: 2624 3198.5245 4042.8656 5601.7429 12.8746 -110617.0731 4798.0996 0.0000 0.0000 0.0000 -92962.9658 0.0000 -92962.9658 -92962.9658 0.0000 -4204.9150 -4200.3471 369451.9076 -4204.9150 -4200.3471 LINE MINIMIZER BRACKET: DX 3.76649e-05 1.36025e-05 DU -0.00689093 0.00216693 DUDX -228.446 15.971 104.179 PRESSURE: 2625 -4309.11 -47.9007 -116.436 -47.9007 -4435.64 11.4732 -116.436 11.4732 -3869.83 GPRESSURE: 2625 -4299.88 -43.2837 -112.106 -48.3991 -4435.93 8.32859 -112.709 6.35808 -3865.21 ENERGY: 2625 3198.4929 4042.8706 5601.7431 12.8744 -110617.0283 4798.0835 0.0000 0.0000 0.0000 -92962.9638 0.0000 -92962.9638 -92962.9638 0.0000 -4204.8567 -4200.3425 369451.9076 -4204.8567 -4200.3425 LINE MINIMIZER BRACKET: DX 3.76649e-06 1.36025e-05 DU -0.00203416 0.00216693 DUDX -8.44397 15.971 104.179 PRESSURE: 2626 -4309.18 -47.9053 -116.432 -47.9053 -4435.67 11.4679 -116.432 11.4679 -3869.88 GPRESSURE: 2626 -4299.89 -43.2706 -112.108 -48.3931 -4435.93 8.31115 -112.704 6.34382 -3865.23 ENERGY: 2626 3198.5213 4042.8661 5601.7430 12.8746 -110617.0693 4798.0980 0.0000 0.0000 0.0000 -92962.9663 0.0000 -92962.9663 -92962.9663 0.0000 -4204.9099 -4200.3474 369451.9076 -4204.9099 -4200.3474 LINE MINIMIZER BRACKET: DX 3.38984e-06 3.76649e-07 DU -0.00246561 0.000431451 DUDX -8.44397 13.536 15.971 PRESSURE: 2627 -4309.17 -47.9054 -116.433 -47.9054 -4435.66 11.4696 -116.433 11.4696 -3869.87 GPRESSURE: 2627 -4299.89 -43.2724 -112.108 -48.3941 -4435.93 8.31389 -112.706 6.34644 -3865.22 ENERGY: 2627 3198.5185 4042.8666 5601.7430 12.8746 -110617.0637 4798.0965 0.0000 0.0000 0.0000 -92962.9645 0.0000 -92962.9645 -92962.9645 0.0000 -4204.9030 -4200.3455 369451.9076 -4204.9030 -4200.3455 LINE MINIMIZER BRACKET: DX 3.38984e-07 3.76649e-07 DU -0.00173686 0.000431451 DUDX 11.3296 13.536 15.971 PRESSURE: 2628 -4309.18 -47.9053 -116.432 -47.9053 -4435.67 11.4679 -116.432 11.4679 -3869.88 GPRESSURE: 2628 -4299.89 -43.2706 -112.108 -48.3931 -4435.93 8.31115 -112.704 6.34383 -3865.23 ENERGY: 2628 3198.5213 4042.8661 5601.7430 12.8746 -110617.0692 4798.0980 0.0000 0.0000 0.0000 -92962.9662 0.0000 -92962.9662 -92962.9662 0.0000 -4204.9099 -4200.3474 369451.9076 -4204.9099 -4200.3474 LINE MINIMIZER REDUCING GRADIENT FROM 6152.95 TO 6.15295 PRESSURE: 2629 -4313.61 -49.0686 -116.886 -49.0686 -4440.42 9.2634 -116.886 9.2634 -3868.45 GPRESSURE: 2629 -4301.77 -43.4151 -112.408 -48.8561 -4437.37 7.42825 -112.742 6.2418 -3861.71 ENERGY: 2629 3200.2634 4041.2357 5601.7185 12.8629 -110621.4462 4800.1748 0.0000 0.0000 0.0000 -92965.1910 0.0000 -92965.1910 -92965.1910 0.0000 -4207.4916 -4200.2850 369451.9076 -4207.4916 -4200.2850 PRESSURE: 2630 -4319.49 -50.2446 -117.259 -50.2446 -4446.34 6.9977 -117.259 6.9977 -3868.34 GPRESSURE: 2630 -4303.83 -43.6045 -112.649 -49.3743 -4438.75 6.49477 -112.724 6.10716 -3858.29 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2630 3203.3190 4040.0287 5601.7212 12.8646 -110625.9048 4802.4247 0.0000 0.0000 0.0000 -92965.5467 0.0000 -92965.5467 -92965.5467 0.0000 -4211.3911 -4200.2891 369451.9076 -4211.3911 -4200.2891 PRESSURE: 2631 -4335.27 -52.3856 -118.124 -52.3856 -4461.94 2.35888 -118.124 2.35888 -3872.15 GPRESSURE: 2631 -4308.06 -43.8582 -113.298 -50.2956 -4441.59 4.56268 -112.882 5.79672 -3851.72 ENERGY: 2631 3213.3785 4038.8836 5601.8084 12.9080 -110635.0717 4807.4808 0.0000 0.0000 0.0000 -92960.6124 0.0000 -92960.6124 -92960.6124 0.0000 -4223.1187 -4200.4551 369451.9076 -4223.1187 -4200.4551 LINE MINIMIZER BRACKET: DX 0.000521268 0.00104254 DU -0.355684 4.93428 DUDX -2534.8 1099.07 8434.65 PRESSURE: 2632 -4317.5 -49.8704 -117.135 -49.8704 -4444.41 7.74044 -117.135 7.74044 -3868.19 GPRESSURE: 2632 -4303.17 -43.5318 -112.56 -49.199 -4438.34 6.82629 -112.718 6.19003 -3859.3 ENERGY: 2632 3202.2363 4040.3559 5601.7175 12.8626 -110624.5085 4801.7117 0.0000 0.0000 0.0000 -92965.6246 0.0000 -92965.6246 -92965.6246 0.0000 -4210.0353 -4200.2691 369451.9076 -4210.0353 -4200.2691 LINE MINIMIZER BRACKET: DX 0.000360466 0.000160802 DU -0.433645 0.077961 DUDX -2534.8 -23.8046 1099.07 PRESSURE: 2633 -4317.7 -49.9143 -117.152 -49.9143 -4444.6 7.66582 -117.152 7.66582 -3868.21 GPRESSURE: 2633 -4303.23 -43.5451 -112.574 -49.2228 -4438.38 6.79241 -112.724 6.18083 -3859.2 ENERGY: 2633 3202.3389 4040.3213 5601.7177 12.8628 -110624.6489 4801.7822 0.0000 0.0000 0.0000 -92965.6260 0.0000 -92965.6260 -92965.6260 0.0000 -4210.1665 -4200.2726 369451.9076 -4210.1665 -4200.2726 LINE MINIMIZER BRACKET: DX 1.60802e-05 0.000144722 DU -0.00134331 0.0793043 DUDX -23.8046 88.4407 1099.07 PRESSURE: 2634 -4317.64 -49.903 -117.138 -49.903 -4444.55 7.6787 -117.138 7.6787 -3868.2 GPRESSURE: 2634 -4303.21 -43.5417 -112.561 -49.2165 -4438.38 6.79464 -112.713 6.17742 -3859.22 ENERGY: 2634 3202.3124 4040.3302 5601.7177 12.8627 -110624.6124 4801.7640 0.0000 0.0000 0.0000 -92965.6254 0.0000 -92965.6254 -92965.6254 0.0000 -4210.1322 -4200.2714 369451.9076 -4210.1322 -4200.2714 LINE MINIMIZER BRACKET: DX 4.13467e-06 0.000144722 DU -0.000588539 0.0793043 DUDX 59.5568 88.4407 1099.07 PRESSURE: 2635 -4317.7 -49.9143 -117.152 -49.9143 -4444.6 7.66582 -117.152 7.66582 -3868.21 GPRESSURE: 2635 -4303.23 -43.5451 -112.574 -49.2228 -4438.38 6.79242 -112.724 6.18083 -3859.2 ENERGY: 2635 3202.3389 4040.3213 5601.7177 12.8628 -110624.6489 4801.7822 0.0000 0.0000 0.0000 -92965.6260 0.0000 -92965.6260 -92965.6260 0.0000 -4210.1665 -4200.2726 369451.9076 -4210.1665 -4200.2726 LINE MINIMIZER REDUCING GRADIENT FROM 6486.26 TO 6.48626 PRESSURE: 2636 -4310.89 -48.7413 -117.295 -48.7413 -4445.6 5.02383 -117.295 5.02383 -3869.27 GPRESSURE: 2636 -4301.49 -43.4406 -111.917 -48.4606 -4439.29 6.75458 -112.17 7.10054 -3859.36 ENERGY: 2636 3201.1114 4038.6076 5601.7063 12.8812 -110626.5483 4804.2016 0.0000 0.0000 0.0000 -92968.0403 0.0000 -92968.0403 -92968.0403 0.0000 -4208.5876 -4200.0450 369451.9076 -4208.5876 -4200.0450 PRESSURE: 2637 -4305.49 -47.5342 -117.413 -47.5342 -4448.01 2.32663 -117.413 2.32663 -3871.56 GPRESSURE: 2637 -4299.78 -43.3312 -111.25 -47.6953 -4440.29 6.67674 -111.615 7.98328 -3859.41 ENERGY: 2637 3201.0058 4037.2973 5601.7231 12.9334 -110628.5118 4806.8117 0.0000 0.0000 0.0000 -92968.7406 0.0000 -92968.7406 -92968.7406 0.0000 -4208.3556 -4199.8232 369451.9076 -4208.3556 -4199.8232 PRESSURE: 2638 -4298.87 -45.0448 -117.542 -45.0448 -4456.5 -3.27172 -117.542 -3.27172 -3880.13 GPRESSURE: 2638 -4296.36 -43.0888 -109.847 -46.151 -4442.07 6.36151 -110.48 9.61642 -3859.49 ENERGY: 2638 3204.1666 4035.8886 5601.8413 13.1394 -110632.5733 4812.6476 0.0000 0.0000 0.0000 -92964.8899 0.0000 -92964.8899 -92964.8899 0.0000 -4211.8327 -4199.3069 369451.9076 -4211.8327 -4199.3069 LINE MINIMIZER BRACKET: DX 0.000500511 0.00100102 DU -0.700289 3.85061 DUDX -3069.95 365.681 7319.1 PRESSURE: 2639 -4305.98 -47.6654 -117.399 -47.6654 -4447.71 2.58958 -117.399 2.58958 -3871.27 GPRESSURE: 2639 -4299.95 -43.347 -111.317 -47.7796 -4440.19 6.6672 -111.67 7.87469 -3859.4 ENERGY: 2639 3200.9646 4037.4143 5601.7201 12.9264 -110628.3061 4806.5321 0.0000 0.0000 0.0000 -92968.7486 0.0000 -92968.7486 -92968.7486 0.0000 -4208.3182 -4199.8467 369451.9076 -4208.3182 -4199.8467 LINE MINIMIZER BRACKET: DX 0.000448657 5.18542e-05 DU -0.708378 0.00808891 DUDX -3069.95 8.71932 365.681 PRESSURE: 2640 -4306.44 -47.7637 -117.399 -47.7637 -4447.45 2.84434 -117.399 2.84434 -3871.02 GPRESSURE: 2640 -4300.12 -43.346 -111.387 -47.8374 -4440.1 6.68662 -111.728 7.80835 -3859.4 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2640 3200.9387 4037.5190 5601.7177 12.9207 -110628.1335 4806.2920 0.0000 0.0000 0.0000 -92968.7454 0.0000 -92968.7454 -92968.7454 0.0000 -4208.3023 -4199.8721 369451.9076 -4208.3023 -4199.8721 LINE MINIMIZER BRACKET: DX 4.48657e-05 5.18542e-05 DU -0.00320509 0.00808891 DUDX -300.006 8.71932 365.681 PRESSURE: 2641 -4306.03 -47.6779 -117.403 -47.6779 -4447.68 2.6199 -117.403 2.6199 -3871.25 GPRESSURE: 2641 -4299.97 -43.3497 -111.329 -47.7886 -4440.18 6.67347 -111.679 7.87273 -3859.42 ENERGY: 2641 3200.9616 4037.4246 5601.7198 12.9258 -110628.2953 4806.5080 0.0000 0.0000 0.0000 -92968.7554 0.0000 -92968.7554 -92968.7554 0.0000 -4208.3228 -4199.8557 369451.9076 -4208.3228 -4199.8557 LINE MINIMIZER BRACKET: DX 4.03791e-05 4.48657e-06 DU -0.00996057 0.00675547 DUDX -300.006 -22.1858 8.71932 PRESSURE: 2642 -4306.03 -47.6756 -117.402 -47.6756 -4447.68 2.6177 -117.402 2.6177 -3871.25 GPRESSURE: 2642 -4299.97 -43.3485 -111.327 -47.7866 -4440.18 6.67369 -111.678 7.87362 -3859.41 ENERGY: 2642 3200.9619 4037.4236 5601.7199 12.9259 -110628.2954 4806.5104 0.0000 0.0000 0.0000 -92968.7537 0.0000 -92968.7537 -92968.7537 0.0000 -4208.3214 -4199.8537 369451.9076 -4208.3214 -4199.8537 LINE MINIMIZER BRACKET: DX 4.03791e-05 4.48657e-07 DU -0.00996057 0.00166315 DUDX -300.006 -22.1858 -19.0997 PRESSURE: 2643 -4306.03 -47.6779 -117.403 -47.6779 -4447.68 2.61989 -117.403 2.61989 -3871.25 GPRESSURE: 2643 -4299.97 -43.3497 -111.329 -47.7886 -4440.18 6.67348 -111.679 7.87273 -3859.42 ENERGY: 2643 3200.9616 4037.4246 5601.7198 12.9258 -110628.2953 4806.5080 0.0000 0.0000 0.0000 -92968.7554 0.0000 -92968.7554 -92968.7554 0.0000 -4208.3228 -4199.8557 369451.9076 -4208.3228 -4199.8557 LINE MINIMIZER REDUCING GRADIENT FROM 5952.37 TO 5.95237 PRESSURE: 2644 -4302.73 -46.5836 -115.576 -46.5836 -4443.94 1.71736 -115.576 1.71736 -3869.68 GPRESSURE: 2644 -4299.88 -44.26 -111.272 -47.8479 -4439.35 5.0413 -111.203 7.13281 -3860.25 ENERGY: 2644 3198.9572 4036.9808 5601.6636 12.9739 -110630.5395 4808.8945 0.0000 0.0000 0.0000 -92971.0694 0.0000 -92971.0694 -92971.0694 0.0000 -4205.4509 -4199.8278 369451.9076 -4205.4509 -4199.8278 PRESSURE: 2645 -4300.51 -45.4277 -113.734 -45.4277 -4441.23 0.808421 -113.734 0.808421 -3869.24 GPRESSURE: 2645 -4299.61 -45.1262 -111.219 -47.8795 -4438.34 3.4048 -110.736 6.39955 -3861.02 ENERGY: 2645 3198.1657 4036.8662 5601.6221 13.0390 -110632.7010 4811.4580 0.0000 0.0000 0.0000 -92971.5499 0.0000 -92971.5499 -92971.5499 0.0000 -4203.6614 -4199.6568 369451.9076 -4203.6614 -4199.6568 PRESSURE: 2646 -4300.1 -43.029 -110.096 -43.029 -4439.6 -1.01051 -110.096 -1.01051 -3872.34 GPRESSURE: 2646 -4299.31 -46.8397 -111.194 -47.9481 -4436.48 0.15416 -109.903 4.96822 -3862.93 ENERGY: 2646 3200.2317 4037.6259 5601.5832 13.2200 -110637.4600 4817.1536 0.0000 0.0000 0.0000 -92967.6456 0.0000 -92967.6456 -92967.6456 0.0000 -4204.0142 -4199.5771 369451.9076 -4204.0142 -4199.5771 LINE MINIMIZER BRACKET: DX 0.000523322 0.00104664 DU -0.480563 3.9043 DUDX -2718.91 532.509 7111.5 PRESSURE: 2647 -4300.79 -45.6268 -114.081 -45.6268 -4441.66 0.937852 -114.081 0.937852 -3869.2 GPRESSURE: 2647 -4299.63 -44.9511 -111.241 -47.8573 -4438.55 3.6671 -110.832 6.49738 -3860.84 ENERGY: 2647 3198.2201 4036.8626 5601.6286 13.0258 -110632.2859 4810.9739 0.0000 0.0000 0.0000 -92971.5749 0.0000 -92971.5749 -92971.5749 0.0000 -4203.8832 -4199.6735 369451.9076 -4203.8832 -4199.6735 LINE MINIMIZER BRACKET: DX 0.000427281 9.60413e-05 DU -0.505538 0.0249753 DUDX -2718.91 -65.8319 532.509 PRESSURE: 2648 -4300.76 -45.6042 -114.043 -45.6042 -4441.6 0.926227 -114.043 0.926227 -3869.18 GPRESSURE: 2648 -4299.62 -44.9668 -111.235 -47.8559 -4438.51 3.64231 -110.819 6.48953 -3860.84 ENERGY: 2648 3198.2127 4036.8624 5601.6280 13.0271 -110632.3153 4811.0225 0.0000 0.0000 0.0000 -92971.5626 0.0000 -92971.5626 -92971.5626 0.0000 -4203.8459 -4199.6593 369451.9076 -4203.8459 -4199.6593 LINE MINIMIZER BRACKET: DX 0.000427281 9.70081e-06 DU -0.505538 0.0123615 DUDX -2718.91 -65.8319 -5.45947 PRESSURE: 2649 -4300.79 -45.6268 -114.081 -45.6268 -4441.66 0.937852 -114.081 0.937852 -3869.2 GPRESSURE: 2649 -4299.63 -44.9511 -111.241 -47.8573 -4438.55 3.6671 -110.832 6.49738 -3860.84 ENERGY: 2649 3198.2201 4036.8626 5601.6286 13.0258 -110632.2858 4810.9739 0.0000 0.0000 0.0000 -92971.5749 0.0000 -92971.5749 -92971.5749 0.0000 -4203.8832 -4199.6736 369451.9076 -4203.8832 -4199.6736 LINE MINIMIZER REDUCING GRADIENT FROM 6678.53 TO 6.67853 PRESSURE: 2650 -4302.37 -44.0945 -113.487 -44.0945 -4440.41 2.64584 -113.487 2.64584 -3864.74 GPRESSURE: 2650 -4298.07 -44.3457 -113.053 -46.6103 -4436.41 3.92697 -111.97 7.19044 -3858.9 TIMING: 2650 CPU: 30.1138, 0.0108401/step Wall: 30.1138, 0.0108401/step, 0.00406505 hours remaining, 3774.484375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2650 3198.2217 4037.8110 5601.5256 13.0181 -110637.9413 4813.3622 0.0000 0.0000 0.0000 -92974.0027 0.0000 -92974.0027 -92974.0027 0.0000 -4202.5072 -4197.7948 369451.9076 -4202.5072 -4197.7948 PRESSURE: 2651 -4305.17 -42.6092 -112.75 -42.6092 -4440.55 4.36355 -112.75 4.36355 -3861.56 GPRESSURE: 2651 -4296.34 -43.8114 -114.746 -45.4342 -4434.3 4.19789 -112.991 7.91513 -3856.91 ENERGY: 2651 3199.4850 4039.1653 5601.4419 13.0190 -110643.5948 4815.9496 0.0000 0.0000 0.0000 -92974.5340 0.0000 -92974.5340 -92974.5340 0.0000 -4202.4289 -4195.8523 369451.9076 -4202.4289 -4195.8523 PRESSURE: 2652 -4315.1 -39.5691 -111.253 -39.5691 -4444.52 7.6483 -111.253 7.6483 -3859.2 GPRESSURE: 2652 -4293.01 -42.7437 -118.157 -43.0816 -4429.72 4.59715 -115.079 9.24039 -3852.91 ENERGY: 2652 3205.8166 4043.0912 5601.3328 13.0469 -110655.0360 4821.7654 0.0000 0.0000 0.0000 -92969.9831 0.0000 -92969.9831 -92969.9831 0.0000 -4206.2760 -4191.8784 369451.9076 -4206.2760 -4191.8784 LINE MINIMIZER BRACKET: DX 0.000491487 0.000982973 DU -0.531292 4.55091 DUDX -2951.73 801.792 8415.37 PRESSURE: 2653 -4304.47 -42.924 -112.928 -42.924 -4440.41 4.01913 -112.928 4.01913 -3862.11 GPRESSURE: 2653 -4296.72 -43.9223 -114.406 -45.6822 -4434.75 4.16084 -112.79 7.778 -3857.32 ENERGY: 2653 3199.1101 4038.8429 5601.4581 13.0181 -110642.3821 4815.3815 0.0000 0.0000 0.0000 -92974.5714 0.0000 -92974.5714 -92974.5714 0.0000 -4202.3277 -4196.2618 369451.9076 -4202.3277 -4196.2618 LINE MINIMIZER BRACKET: DX 0.000386836 0.000104651 DU -0.568699 0.0374063 DUDX -2951.73 -0.235168 801.792 LINE MINIMIZER REDUCING GRADIENT FROM 6167.97 TO 6.16797 PRESSURE: 2654 -4306.13 -42.6348 -113.38 -42.6348 -4444.02 4.60331 -113.38 4.60331 -3863.77 GPRESSURE: 2654 -4293.91 -42.741 -114.415 -44.3821 -4433.06 4.83759 -112.512 8.30784 -3856.59 ENERGY: 2654 3200.5127 4040.7181 5601.3839 12.9616 -110650.3753 4817.9226 0.0000 0.0000 0.0000 -92976.8764 0.0000 -92976.8764 -92976.8764 0.0000 -4204.6395 -4194.5194 369451.9076 -4204.6395 -4194.5194 PRESSURE: 2655 -4309.06 -42.2271 -113.772 -42.2271 -4449 5.31643 -113.772 5.31643 -3866.77 GPRESSURE: 2655 -4291.03 -41.457 -114.383 -42.9834 -4431.45 5.64336 -112.205 8.96364 -3855.96 ENERGY: 2655 3202.9290 4043.0129 5601.3382 12.9301 -110658.4607 4820.6462 0.0000 0.0000 0.0000 -92977.6043 0.0000 -92977.6043 -92977.6043 0.0000 -4208.2748 -4192.8152 369451.9076 -4208.2748 -4192.8152 PRESSURE: 2656 -4318.78 -41.4906 -114.646 -41.4906 -4462.46 6.62684 -114.646 6.62684 -3876.34 GPRESSURE: 2656 -4285.15 -39.0177 -114.453 -40.3546 -4427.9 7.1233 -111.781 10.1629 -3854.49 ENERGY: 2656 3210.8131 4048.8615 5601.3332 12.9415 -110674.6250 4826.6757 0.0000 0.0000 0.0000 -92974.0000 0.0000 -92974.0000 -92974.0000 0.0000 -4219.1929 -4189.1804 369451.9076 -4219.1929 -4189.1804 LINE MINIMIZER BRACKET: DX 0.000505565 0.00101113 DU -0.727913 3.60429 DUDX -2971.32 243.791 6751.23 PRESSURE: 2657 -4308.67 -42.2779 -113.748 -42.2779 -4448.42 5.23966 -113.748 5.23966 -3866.4 GPRESSURE: 2657 -4291.29 -41.5949 -114.397 -43.1322 -4431.59 5.55678 -112.25 8.89395 -3856.01 ENERGY: 2657 3202.6417 4042.7645 5601.3415 12.9321 -110657.6265 4820.3654 0.0000 0.0000 0.0000 -92977.5813 0.0000 -92977.5813 -92977.5813 0.0000 -4207.8295 -4192.9618 369451.9076 -4207.8295 -4192.9618 LINE MINIMIZER BRACKET: DX 5.05565e-05 0.00101113 DU -0.0229769 3.60429 DUDX -78.5773 243.791 6751.23 PRESSURE: 2658 -4308.98 -42.2381 -113.774 -42.2381 -4448.9 5.29932 -113.774 5.29932 -3866.7 GPRESSURE: 2658 -4291.07 -41.4825 -114.391 -43.0111 -4431.48 5.62437 -112.218 8.94709 -3855.97 ENERGY: 2658 3202.8781 4042.9692 5601.3388 12.9304 -110658.3119 4820.5970 0.0000 0.0000 0.0000 -92977.5983 0.0000 -92977.5983 -92977.5983 0.0000 -4208.1929 -4192.8376 369451.9076 -4208.1929 -4192.8376 LINE MINIMIZER BRACKET: DX 8.82552e-06 0.00101113 DU -0.0059445 3.60429 DUDX 187.57 243.791 6751.23 PRESSURE: 2659 -4309.06 -42.2271 -113.772 -42.2271 -4449 5.31643 -113.772 5.31643 -3866.77 GPRESSURE: 2659 -4291.03 -41.457 -114.383 -42.9834 -4431.45 5.64335 -112.205 8.96364 -3855.96 ENERGY: 2659 3202.9290 4043.0129 5601.3382 12.9301 -110658.4607 4820.6462 0.0000 0.0000 0.0000 -92977.6043 0.0000 -92977.6043 -92977.6043 0.0000 -4208.2748 -4192.8152 369451.9076 -4208.2748 -4192.8152 LINE MINIMIZER REDUCING GRADIENT FROM 5868.18 TO 5.86818 PRESSURE: 2660 -4304.88 -43.2094 -113.212 -43.2094 -4447.34 3.96598 -113.212 3.96598 -3863.9 GPRESSURE: 2660 -4290.77 -42.187 -112.169 -44.2636 -4431.32 3.33722 -110.299 6.57011 -3852.77 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2660 3202.0549 4044.6398 5601.3079 12.9055 -110664.0094 4823.5470 0.0000 0.0000 0.0000 -92979.5543 0.0000 -92979.5543 -92979.5543 0.0000 -4205.3742 -4191.6180 369451.9076 -4205.3742 -4191.6180 PRESSURE: 2661 -4302.06 -44.149 -112.568 -44.149 -4447.07 2.60129 -112.568 2.60129 -3862.47 GPRESSURE: 2661 -4290.55 -42.8904 -109.884 -45.5181 -4431.3 1.00406 -108.334 4.15927 -3849.79 ENERGY: 2661 3202.4848 4046.6621 5601.3018 12.9021 -110669.6963 4826.6210 0.0000 0.0000 0.0000 -92979.7246 0.0000 -92979.7246 -92979.7246 0.0000 -4203.8659 -4190.5439 369451.9076 -4203.8659 -4190.5439 PRESSURE: 2662 -4300.46 -46.0107 -111.172 -46.0107 -4450.1 -0.113908 -111.172 -0.113908 -3863.36 GPRESSURE: 2662 -4290.2 -44.3249 -105.262 -48.0579 -4431.03 -3.66308 -104.366 -0.648549 -3843.88 ENERGY: 2662 3207.2583 4051.8934 5601.3621 12.9584 -110681.1413 4833.3184 0.0000 0.0000 0.0000 -92974.3508 0.0000 -92974.3508 -92974.3508 0.0000 -4204.6428 -4188.3707 369451.9076 -4204.6428 -4188.3707 LINE MINIMIZER BRACKET: DX 0.000503898 0.0010078 DU -0.170311 5.37382 DUDX -2154.11 1572.28 9080.26 PRESSURE: 2663 -4303.02 -43.7723 -112.852 -43.7723 -4447.03 3.18845 -112.852 3.18845 -3862.88 GPRESSURE: 2663 -4290.6 -42.6101 -110.841 -45.0119 -4431.31 1.98925 -109.16 5.17907 -3850.99 ENERGY: 2663 3202.1500 4045.7820 5601.3013 12.9009 -110667.3331 4825.3345 0.0000 0.0000 0.0000 -92979.8644 0.0000 -92979.8644 -92979.8644 0.0000 -4204.3120 -4190.9653 369451.9076 -4204.3120 -4190.9653 LINE MINIMIZER BRACKET: DX 0.000296527 0.000207371 DU -0.31005 0.139739 DUDX -2154.11 36.9722 1572.28 PRESSURE: 2664 -4303.19 -43.7142 -112.891 -43.7142 -4447.03 3.25317 -112.891 3.25317 -3862.94 GPRESSURE: 2664 -4290.62 -42.566 -110.977 -44.9351 -4431.3 2.11086 -109.277 5.30522 -3851.14 ENERGY: 2664 3202.1202 4045.6616 5601.3016 12.9010 -110666.9901 4825.1530 0.0000 0.0000 0.0000 -92979.8527 0.0000 -92979.8527 -92979.8527 0.0000 -4204.3877 -4191.0195 369451.9076 -4204.3877 -4191.0195 LINE MINIMIZER BRACKET: DX 2.96527e-05 0.000207371 DU -0.0116905 0.139739 DUDX -182.284 36.9722 1572.28 PRESSURE: 2665 -4303.04 -43.7669 -112.857 -43.7669 -4447.03 3.19621 -112.857 3.19621 -3862.89 GPRESSURE: 2665 -4290.6 -42.6065 -110.857 -45.0048 -4431.31 2.00292 -109.174 5.19302 -3851 ENERGY: 2665 3202.1468 4045.7699 5601.3014 12.9009 -110667.2985 4825.3164 0.0000 0.0000 0.0000 -92979.8631 0.0000 -92979.8631 -92979.8631 0.0000 -4204.3190 -4190.9704 369451.9076 -4204.3190 -4190.9704 LINE MINIMIZER BRACKET: DX 2.96527e-06 0.000207371 DU -0.00121246 0.139739 DUDX 15.0289 36.9722 1572.28 PRESSURE: 2666 -4303.02 -43.7723 -112.852 -43.7723 -4447.03 3.18845 -112.852 3.18845 -3862.88 GPRESSURE: 2666 -4290.6 -42.6101 -110.841 -45.0119 -4431.31 1.98924 -109.161 5.17907 -3850.99 ENERGY: 2666 3202.1500 4045.7820 5601.3013 12.9009 -110667.3331 4825.3345 0.0000 0.0000 0.0000 -92979.8644 0.0000 -92979.8644 -92979.8644 0.0000 -4204.3120 -4190.9653 369451.9076 -4204.3120 -4190.9653 LINE MINIMIZER REDUCING GRADIENT FROM 5611.91 TO 5.61191 PRESSURE: 2667 -4289.83 -42.7517 -113.245 -42.7517 -4436.96 3.24981 -113.245 3.24981 -3849.88 GPRESSURE: 2667 -4288.85 -42.2071 -110.645 -44.9411 -4431.59 1.31961 -109.487 4.23554 -3845.38 ENERGY: 2667 3198.9091 4046.3077 5601.2385 12.8842 -110669.3138 4827.9539 0.0000 0.0000 0.0000 -92982.0203 0.0000 -92982.0203 -92982.0203 0.0000 -4192.2238 -4188.6080 369451.9076 -4192.2238 -4188.6080 PRESSURE: 2668 -4277.87 -41.6791 -113.665 -41.6791 -4428.02 3.35311 -113.665 3.35311 -3838 GPRESSURE: 2668 -4287.14 -41.7689 -110.484 -44.8356 -4431.85 0.693738 -109.855 3.35282 -3839.75 ENERGY: 2668 3196.6871 4047.2154 5601.1909 12.8743 -110671.3182 4830.7205 0.0000 0.0000 0.0000 -92982.6300 0.0000 -92982.6300 -92982.6300 0.0000 -4181.2981 -4186.2443 369451.9076 -4181.2981 -4186.2443 PRESSURE: 2669 -4257.65 -39.7024 -114.62 -39.7024 -4413.76 3.62293 -114.62 3.62293 -3817.73 GPRESSURE: 2669 -4283.83 -41.0994 -110.273 -44.8383 -4432.48 -0.446659 -110.731 1.67334 -3828.53 ENERGY: 2669 3195.3005 4050.1776 5601.1410 12.8744 -110675.5193 4836.7167 0.0000 0.0000 0.0000 -92979.3090 0.0000 -92979.3090 -92979.3090 0.0000 -4163.0449 -4181.6155 369451.9076 -4163.0449 -4181.6155 LINE MINIMIZER BRACKET: DX 0.000519914 0.00103983 DU -0.609677 3.32096 DUDX -2667.66 285.696 6234.41 PRESSURE: 2670 -4279.02 -41.7926 -113.631 -41.7926 -4428.88 3.34321 -113.631 3.34321 -3839.14 GPRESSURE: 2670 -4287.31 -41.8193 -110.508 -44.8522 -4431.84 0.754996 -109.825 3.44001 -3840.31 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2670 3196.8635 4047.1074 5601.1949 12.8750 -110671.1246 4830.4370 0.0000 0.0000 0.0000 -92982.6467 0.0000 -92982.6467 -92982.6467 0.0000 -4182.3469 -4186.4897 369451.9076 -4182.3469 -4186.4897 LINE MINIMIZER BRACKET: DX 0.000467923 5.19914e-05 DU -0.626371 0.0166937 DUDX -2667.66 -10.1086 285.696 PRESSURE: 2671 -4278.91 -41.7866 -113.63 -41.7866 -4428.78 3.33964 -113.63 3.33964 -3839.02 GPRESSURE: 2671 -4287.3 -41.8191 -110.501 -44.8557 -4431.83 0.745032 -109.823 3.42667 -3840.25 ENERGY: 2671 3196.8454 4047.1181 5601.1945 12.8749 -110671.1401 4830.4653 0.0000 0.0000 0.0000 -92982.6419 0.0000 -92982.6419 -92982.6419 0.0000 -4182.2374 -4186.4612 369451.9076 -4182.2374 -4186.4612 LINE MINIMIZER BRACKET: DX 0.000467923 5.19914e-06 DU -0.626371 0.00482298 DUDX -2667.66 -10.1086 19.3854 PRESSURE: 2672 -4279.01 -41.7904 -113.63 -41.7904 -4428.87 3.34222 -113.63 3.34222 -3839.13 GPRESSURE: 2672 -4287.31 -41.8177 -110.506 -44.8511 -4431.84 0.753296 -109.824 3.43799 -3840.31 ENERGY: 2672 3196.8617 4047.1085 5601.1949 12.8750 -110671.1277 4830.4399 0.0000 0.0000 0.0000 -92982.6478 0.0000 -92982.6478 -92982.6478 0.0000 -4182.3375 -4186.4884 369451.9076 -4182.3375 -4186.4884 LINE MINIMIZER BRACKET: DX 5.19914e-07 4.67923e-06 DU -0.00105864 0.00588162 DUDX -10.1086 -7.15663 19.3854 PRESSURE: 2673 -4279 -41.7914 -113.629 -41.7914 -4428.86 3.34055 -113.629 3.34055 -3839.12 GPRESSURE: 2673 -4287.31 -41.8192 -110.505 -44.8531 -4431.84 0.751173 -109.823 3.43539 -3840.3 ENERGY: 2673 3196.8601 4047.1095 5601.1949 12.8749 -110671.1277 4830.4424 0.0000 0.0000 0.0000 -92982.6459 0.0000 -92982.6459 -92982.6459 0.0000 -4182.3262 -4186.4844 369451.9076 -4182.3262 -4186.4844 LINE MINIMIZER BRACKET: DX 5.19914e-07 4.67923e-07 DU -0.00105864 0.00184521 DUDX -10.1086 -7.15663 -4.50632 PRESSURE: 2674 -4279.01 -41.7904 -113.63 -41.7904 -4428.87 3.34222 -113.63 3.34222 -3839.13 GPRESSURE: 2674 -4287.31 -41.8177 -110.506 -44.8511 -4431.84 0.753289 -109.824 3.43799 -3840.31 ENERGY: 2674 3196.8617 4047.1085 5601.1949 12.8750 -110671.1277 4830.4399 0.0000 0.0000 0.0000 -92982.6477 0.0000 -92982.6477 -92982.6477 0.0000 -4182.3375 -4186.4884 369451.9076 -4182.3375 -4186.4884 LINE MINIMIZER REDUCING GRADIENT FROM 6589.73 TO 6.58973 PRESSURE: 2675 -4270.21 -40.5819 -114.967 -40.5819 -4419.61 4.52249 -114.967 4.52249 -3830.43 GPRESSURE: 2675 -4284.57 -40.8242 -111.767 -43.1285 -4430.04 2.70628 -111.258 4.50069 -3837.73 ENERGY: 2675 3195.1622 4047.4419 5601.0989 12.8588 -110674.7209 4833.1478 0.0000 0.0000 0.0000 -92985.0113 0.0000 -92985.0113 -92985.0113 0.0000 -4173.4133 -4184.1107 369451.9076 -4173.4133 -4184.1107 PRESSURE: 2676 -4262.8 -39.3033 -116.327 -39.3033 -4411.74 5.63785 -116.327 5.63785 -3823.07 GPRESSURE: 2676 -4281.85 -39.7911 -113.051 -41.3666 -4428.27 4.5903 -112.73 5.5014 -3835.19 ENERGY: 2676 3194.5000 4048.1816 5601.0193 12.8547 -110678.3785 4836.0221 0.0000 0.0000 0.0000 -92985.8007 0.0000 -92985.8007 -92985.8007 0.0000 -4165.8692 -4181.7706 369451.9076 -4165.8692 -4181.7706 PRESSURE: 2677 -4252.11 -36.8628 -118.959 -36.8628 -4399.83 7.89815 -118.959 7.89815 -3812.38 GPRESSURE: 2677 -4276.44 -37.9326 -115.522 -38.0574 -4424.45 8.38253 -115.607 7.52634 -3830.26 ENERGY: 2677 3196.3011 4050.8811 5600.9094 12.8825 -110685.7584 4842.2938 0.0000 0.0000 0.0000 -92982.4903 0.0000 -92982.4903 -92982.4903 0.0000 -4154.7720 -4177.0503 369451.9076 -4154.7720 -4177.0503 LINE MINIMIZER BRACKET: DX 0.00047768 0.00095536 DU -0.789387 3.31038 DUDX -3248.95 110.532 6899.7 PRESSURE: 2678 -4263.49 -39.42 -116.208 -39.42 -4412.46 5.50913 -116.208 5.50913 -3823.78 GPRESSURE: 2678 -4282.14 -39.8805 -112.94 -41.5304 -4428.44 4.38367 -112.599 5.38469 -3835.48 ENERGY: 2678 3194.5195 4048.0893 5601.0265 12.8546 -110678.0230 4835.7270 0.0000 0.0000 0.0000 -92985.8061 0.0000 -92985.8061 -92985.8061 0.0000 -4166.5754 -4182.0168 369451.9076 -4166.5754 -4182.0168 LINE MINIMIZER BRACKET: DX 0.000429912 4.7768e-05 DU -0.794743 0.0053563 DUDX -3248.95 -226.414 110.532 PRESSURE: 2679 -4263.26 -39.3833 -116.262 -39.3833 -4412.23 5.55828 -116.262 5.55828 -3823.55 GPRESSURE: 2679 -4282.05 -39.8526 -112.991 -41.4792 -4428.39 4.45908 -112.657 5.42883 -3835.4 ENERGY: 2679 3194.5118 4048.1197 5601.0241 12.8546 -110678.1514 4835.8255 0.0000 0.0000 0.0000 -92985.8156 0.0000 -92985.8156 -92985.8156 0.0000 -4166.3477 -4181.9445 369451.9076 -4166.3477 -4181.9445 LINE MINIMIZER BRACKET: DX 1.59732e-05 3.17947e-05 DU -0.00957117 0.0149275 DUDX -226.414 -113.727 110.532 PRESSURE: 2680 -4263.22 -39.3737 -116.269 -39.3737 -4412.18 5.56677 -116.269 5.56677 -3823.51 GPRESSURE: 2680 -4282.03 -39.8449 -112.998 -41.4663 -4428.38 4.47254 -112.664 5.43647 -3835.38 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2680 3194.5104 4048.1258 5601.0236 12.8546 -110678.1747 4835.8451 0.0000 0.0000 0.0000 -92985.8150 0.0000 -92985.8150 -92985.8150 0.0000 -4166.3003 -4181.9278 369451.9076 -4166.3003 -4181.9278 LINE MINIMIZER BRACKET: DX 1.59732e-05 3.17947e-06 DU -0.00957117 0.000616251 DUDX -226.414 -113.727 -91.3335 PRESSURE: 2681 -4263.26 -39.3833 -116.262 -39.3833 -4412.23 5.55828 -116.262 5.55828 -3823.55 GPRESSURE: 2681 -4282.05 -39.8526 -112.991 -41.4792 -4428.39 4.45908 -112.657 5.42884 -3835.4 ENERGY: 2681 3194.5118 4048.1197 5601.0241 12.8546 -110678.1514 4835.8255 0.0000 0.0000 0.0000 -92985.8156 0.0000 -92985.8156 -92985.8156 0.0000 -4166.3477 -4181.9445 369451.9076 -4166.3477 -4181.9445 LINE MINIMIZER REDUCING GRADIENT FROM 6481.08 TO 6.48108 PRESSURE: 2682 -4267.23 -40.1608 -117.538 -40.1608 -4411.11 5.89744 -117.538 5.89744 -3825.67 GPRESSURE: 2682 -4279.34 -40.2925 -113.644 -40.7866 -4423.63 4.42755 -113.11 4.89569 -3833.86 ENERGY: 2682 3196.5752 4048.3938 5600.9312 12.8767 -110685.4810 4838.6399 0.0000 0.0000 0.0000 -92988.0642 0.0000 -92988.0642 -92988.0642 0.0000 -4168.0011 -4178.9444 369451.9076 -4168.0011 -4178.9444 PRESSURE: 2683 -4272.62 -40.9986 -118.826 -40.9986 -4411.42 6.19152 -118.826 6.19152 -3829 GPRESSURE: 2683 -4276.69 -40.8187 -114.313 -40.1726 -4418.97 4.34291 -113.581 4.30914 -3832.28 ENERGY: 2683 3199.8555 4049.0659 5600.8586 12.9193 -110692.8536 4841.6115 0.0000 0.0000 0.0000 -92988.5427 0.0000 -92988.5427 -92988.5427 0.0000 -4171.0125 -4175.9798 369451.9076 -4171.0125 -4175.9798 PRESSURE: 2684 -4287.36 -42.6017 -121.174 -42.6017 -4416.18 6.95383 -121.174 6.95383 -3839.61 GPRESSURE: 2684 -4271.23 -41.8697 -115.429 -38.9246 -4409.76 4.31671 -114.307 3.3008 -3829.27 ENERGY: 2684 3210.0781 4051.6059 5600.7744 13.0661 -110707.6798 4848.0445 0.0000 0.0000 0.0000 -92984.1108 0.0000 -92984.1108 -92984.1108 0.0000 -4181.0482 -4170.0846 369451.9076 -4181.0482 -4170.0846 LINE MINIMIZER BRACKET: DX 0.000483092 0.000966184 DU -0.478516 4.43189 DUDX -2809.88 875.548 8304.16 PRESSURE: 2685 -4271.28 -40.7867 -118.55 -40.7867 -4411.26 6.13236 -118.55 6.13236 -3828.07 GPRESSURE: 2685 -4277.36 -40.6802 -114.18 -40.2972 -4420.1 4.3695 -113.496 4.45634 -3832.62 ENERGY: 2685 3198.9766 4048.8725 5600.8738 12.9075 -110691.1406 4840.9000 0.0000 0.0000 0.0000 -92988.6102 0.0000 -92988.6102 -92988.6102 0.0000 -4170.2056 -4176.6930 369451.9076 -4170.2056 -4176.6930 LINE MINIMIZER BRACKET: DX 0.000369761 0.000113331 DU -0.545981 0.0674646 DUDX -2809.88 9.47185 875.548 PRESSURE: 2686 -4270.83 -40.7412 -118.452 -40.7412 -4411.19 6.10781 -118.452 6.10781 -3827.79 GPRESSURE: 2686 -4277.55 -40.6589 -114.129 -40.3616 -4420.44 4.37482 -113.461 4.49734 -3832.73 ENERGY: 2686 3198.7044 4048.8141 5600.8790 12.9039 -110690.5631 4840.6698 0.0000 0.0000 0.0000 -92988.5920 0.0000 -92988.5920 -92988.5920 0.0000 -4169.9386 -4176.9069 369451.9076 -4169.9386 -4176.9069 LINE MINIMIZER BRACKET: DX 3.69761e-05 0.000113331 DU -0.0182145 0.0674646 DUDX -272.989 9.47185 875.548 PRESSURE: 2687 -4271.25 -40.7758 -118.542 -40.7758 -4411.26 6.13337 -118.542 6.13337 -3828.05 GPRESSURE: 2687 -4277.4 -40.672 -114.177 -40.2975 -4420.14 4.37362 -113.495 4.46401 -3832.63 ENERGY: 2687 3198.9491 4048.8665 5600.8743 12.9071 -110691.0891 4840.8770 0.0000 0.0000 0.0000 -92988.6151 0.0000 -92988.6151 -92988.6151 0.0000 -4170.1851 -4176.7209 369451.9076 -4170.1851 -4176.7209 LINE MINIMIZER BRACKET: DX 3.32785e-05 3.69761e-06 DU -0.0231706 0.00495614 DUDX -272.989 -18.7634 9.47185 PRESSURE: 2688 -4271.24 -40.7797 -118.546 -40.7797 -4411.26 6.13397 -118.546 6.13397 -3828.05 GPRESSURE: 2688 -4277.38 -40.6755 -114.18 -40.3003 -4420.13 4.37378 -113.498 4.46394 -3832.63 ENERGY: 2688 3198.9518 4048.8671 5600.8743 12.9072 -110691.0890 4840.8793 0.0000 0.0000 0.0000 -92988.6094 0.0000 -92988.6094 -92988.6094 0.0000 -4170.1816 -4176.7126 369451.9076 -4170.1816 -4176.7126 LINE MINIMIZER BRACKET: DX 3.32785e-05 3.69761e-07 DU -0.0231706 0.00578096 DUDX -272.989 -18.7634 -15.9485 PRESSURE: 2689 -4271.25 -40.7758 -118.542 -40.7758 -4411.26 6.13337 -118.542 6.13337 -3828.05 GPRESSURE: 2689 -4277.4 -40.672 -114.176 -40.2975 -4420.14 4.37362 -113.495 4.46401 -3832.63 ENERGY: 2689 3198.9491 4048.8665 5600.8743 12.9071 -110691.0891 4840.8770 0.0000 0.0000 0.0000 -92988.6151 0.0000 -92988.6151 -92988.6151 0.0000 -4170.1851 -4176.7209 369451.9076 -4170.1851 -4176.7209 LINE MINIMIZER REDUCING GRADIENT FROM 5993.62 TO 5.99362 PRESSURE: 2690 -4274.26 -40.9082 -120.662 -40.9082 -4415.57 6.13431 -120.662 6.13431 -3829.21 GPRESSURE: 2690 -4271.59 -40.1498 -116.107 -39.4506 -4416.62 3.93983 -115.194 4.3956 -3827.45 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2690 3201.4360 4048.2022 5600.7776 12.9578 -110697.6231 4843.4983 0.0000 0.0000 0.0000 -92990.7512 0.0000 -92990.7512 -92990.7512 0.0000 -4173.0151 -4171.8849 369451.9076 -4173.0151 -4171.8849 PRESSURE: 2691 -4278.64 -40.9095 -122.83 -40.9095 -4421.18 6.14063 -122.83 6.14063 -3831.58 GPRESSURE: 2691 -4265.87 -39.5225 -118.09 -38.4862 -4413.12 3.48838 -116.942 4.32808 -3822.29 ENERGY: 2691 3205.0144 4047.8989 5600.7047 13.0195 -110704.2081 4846.2578 0.0000 0.0000 0.0000 -92991.3128 0.0000 -92991.3128 -92991.3128 0.0000 -4177.1327 -4167.0952 369451.9076 -4177.1327 -4167.0952 PRESSURE: 2692 -4291.24 -41.1738 -127.148 -41.1738 -4436.11 6.23384 -127.148 6.23384 -3840.11 GPRESSURE: 2692 -4254.46 -38.6105 -122.016 -36.8869 -4406.07 2.61391 -120.441 4.22992 -3812.21 ENERGY: 2692 3215.4495 4048.3766 5600.6304 13.1763 -110717.4625 4852.2032 0.0000 0.0000 0.0000 -92987.6264 0.0000 -92987.6264 -92987.6264 0.0000 -4189.1525 -4157.5813 369451.9076 -4189.1525 -4157.5813 LINE MINIMIZER BRACKET: DX 0.000494903 0.000989805 DU -0.561574 3.68634 DUDX -2776.09 448.662 6935.79 PRESSURE: 2693 -4277.95 -40.9178 -122.533 -40.9178 -4420.28 6.12079 -122.533 6.12079 -3831.15 GPRESSURE: 2693 -4266.69 -39.6194 -117.821 -38.6306 -4413.59 3.53495 -116.705 4.31879 -3823 ENERGY: 2693 3204.4410 4047.9199 5600.7136 13.0101 -110703.2615 4845.8583 0.0000 0.0000 0.0000 -92991.3185 0.0000 -92991.3185 -92991.3185 0.0000 -4176.4600 -4167.7598 369451.9076 -4176.4600 -4167.7598 LINE MINIMIZER BRACKET: DX 0.000424785 7.01173e-05 DU -0.567304 0.00573053 DUDX -2776.09 -8.75118 448.662 PRESSURE: 2694 -4278.01 -40.9191 -122.564 -40.9191 -4420.36 6.12987 -122.564 6.12987 -3831.18 GPRESSURE: 2694 -4266.6 -39.6117 -117.849 -38.618 -4413.53 3.53745 -116.73 4.32703 -3822.92 ENERGY: 2694 3204.4974 4047.9175 5600.7127 13.0110 -110703.3455 4845.8981 0.0000 0.0000 0.0000 -92991.3087 0.0000 -92991.3087 -92991.3087 0.0000 -4176.5150 -4167.6824 369451.9076 -4176.5150 -4167.6824 LINE MINIMIZER BRACKET: DX 0.000424785 7.01173e-06 DU -0.567304 0.0097661 DUDX -2776.09 -8.75118 36.9889 PRESSURE: 2695 -4277.95 -40.9176 -122.534 -40.9176 -4420.29 6.12714 -122.534 6.12714 -3831.16 GPRESSURE: 2695 -4266.68 -39.6181 -117.821 -38.6289 -4413.58 3.5407 -116.705 4.32511 -3822.99 ENERGY: 2695 3204.4467 4047.9197 5600.7135 13.0102 -110703.2692 4845.8623 0.0000 0.0000 0.0000 -92991.3168 0.0000 -92991.3168 -92991.3168 0.0000 -4176.4648 -4167.7513 369451.9076 -4176.4648 -4167.7513 LINE MINIMIZER BRACKET: DX 0.000424785 7.01173e-07 DU -0.567304 0.00166709 DUDX -2776.09 -8.75118 -4.14121 PRESSURE: 2696 -4277.95 -40.9178 -122.533 -40.9178 -4420.28 6.12079 -122.533 6.12079 -3831.15 GPRESSURE: 2696 -4266.69 -39.6194 -117.821 -38.6306 -4413.59 3.53495 -116.705 4.31879 -3823 ENERGY: 2696 3204.4410 4047.9199 5600.7136 13.0101 -110703.2615 4845.8583 0.0000 0.0000 0.0000 -92991.3185 0.0000 -92991.3185 -92991.3185 0.0000 -4176.4600 -4167.7598 369451.9076 -4176.4600 -4167.7598 LINE MINIMIZER REDUCING GRADIENT FROM 6633.11 TO 6.63311 PRESSURE: 2697 -4274.5 -40.2995 -123.146 -40.2995 -4421.63 5.77905 -123.146 5.77905 -3826.66 GPRESSURE: 2697 -4263.24 -38.5893 -119.572 -38.0349 -4413.15 4.69394 -118.292 5.37077 -3818.57 ENERGY: 2697 3204.1162 4045.9687 5600.6183 13.0383 -110705.7239 4848.3055 0.0000 0.0000 0.0000 -92993.6768 0.0000 -92993.6768 -92993.6768 0.0000 -4174.2634 -4164.9854 369451.9076 -4174.2634 -4164.9854 PRESSURE: 2698 -4272.47 -39.6628 -123.832 -39.6628 -4424.35 5.36176 -123.832 5.36176 -3823.47 GPRESSURE: 2698 -4259.83 -37.5748 -121.403 -37.4409 -4412.71 5.76919 -119.957 6.34339 -3814.15 ENERGY: 2698 3204.7848 4044.3360 5600.5470 13.0736 -110708.2217 4850.8997 0.0000 0.0000 0.0000 -92994.5805 0.0000 -92994.5805 -92994.5805 0.0000 -4173.4338 -4162.2317 369451.9076 -4173.4338 -4162.2317 PRESSURE: 2699 -4272.64 -38.2181 -125.014 -38.2181 -4433.95 4.32734 -125.014 4.32734 -3821.05 GPRESSURE: 2699 -4253.11 -35.4709 -124.878 -36.1609 -4411.85 7.65421 -123.125 8.05418 -3805.41 ENERGY: 2699 3209.1049 4042.0269 5600.4758 13.1651 -110713.3359 4856.5419 0.0000 0.0000 0.0000 -92992.0212 0.0000 -92992.0212 -92992.0212 0.0000 -4175.8816 -4156.7920 369451.9076 -4175.8816 -4156.7920 LINE MINIMIZER BRACKET: DX 0.000466601 0.000933201 DU -0.903706 2.55927 DUDX -3509.51 -379.794 5918.58 PRESSURE: 2700 -4272.26 -39.5224 -123.977 -39.5224 -4425.07 5.25403 -123.977 5.25403 -3823.01 GPRESSURE: 2700 -4259.18 -37.3627 -121.778 -37.313 -4412.63 5.95911 -120.303 6.51238 -3813.29 TIMING: 2700 CPU: 30.6671, 0.0110652/step Wall: 30.6671, 0.0110652/step, 0.00399576 hours remaining, 3774.484375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2700 3205.0378 4044.0476 5600.5357 13.0815 -110708.7424 4851.4365 0.0000 0.0000 0.0000 -92994.6034 0.0000 -92994.6034 -92994.6034 0.0000 -4173.4494 -4161.7007 369451.9076 -4173.4494 -4161.7007 LINE MINIMIZER BRACKET: DX 9.33201e-05 0.000839881 DU -0.02285 2.58212 DUDX -379.794 247.278 5918.58 PRESSURE: 2701 -4272.3 -39.5658 -123.943 -39.5658 -4424.92 5.27706 -123.943 5.27706 -3823.12 GPRESSURE: 2701 -4259.33 -37.4238 -121.686 -37.353 -4412.68 5.90779 -120.22 6.46665 -3813.51 ENERGY: 2701 3204.9705 4044.1189 5600.5384 13.0795 -110708.6179 4851.3011 0.0000 0.0000 0.0000 -92994.6095 0.0000 -92994.6095 -92994.6095 0.0000 -4173.4470 -4161.8403 369451.9076 -4173.4470 -4161.8403 LINE MINIMIZER BRACKET: DX 6.98753e-05 2.34448e-05 DU -0.0290281 0.00617808 DUDX -379.794 89.6285 247.278 PRESSURE: 2702 -4272.31 -39.5732 -123.931 -39.5732 -4424.86 5.28822 -123.931 5.28822 -3823.15 GPRESSURE: 2702 -4259.37 -37.437 -121.656 -37.3594 -4412.68 5.89606 -120.193 6.45691 -3813.57 ENERGY: 2702 3204.9509 4044.1403 5600.5393 13.0789 -110708.5744 4851.2608 0.0000 0.0000 0.0000 -92994.6043 0.0000 -92994.6043 -92994.6043 0.0000 -4173.4404 -4161.8755 369451.9076 -4173.4404 -4161.8755 LINE MINIMIZER BRACKET: DX 6.98753e-06 2.34448e-05 DU -0.0052039 0.00617808 DUDX 42.6781 89.6285 247.278 PRESSURE: 2703 -4272.3 -39.5658 -123.943 -39.5658 -4424.92 5.27706 -123.943 5.27706 -3823.12 GPRESSURE: 2703 -4259.33 -37.4238 -121.686 -37.353 -4412.68 5.90778 -120.22 6.46664 -3813.51 ENERGY: 2703 3204.9705 4044.1189 5600.5384 13.0795 -110708.6179 4851.3011 0.0000 0.0000 0.0000 -92994.6095 0.0000 -92994.6095 -92994.6095 0.0000 -4173.4470 -4161.8403 369451.9076 -4173.4470 -4161.8403 LINE MINIMIZER REDUCING GRADIENT FROM 7404.16 TO 7.40416 PRESSURE: 2704 -4267.87 -39.0762 -122.683 -39.0762 -4418.72 5.54891 -122.683 5.54891 -3817.08 GPRESSURE: 2704 -4260.12 -37.3343 -121.706 -37.7318 -4411.07 6.53693 -120.313 5.98139 -3812.95 ENERGY: 2704 3203.2251 4041.4642 5600.4776 13.0737 -110708.9662 4853.6724 0.0000 0.0000 0.0000 -92997.0531 0.0000 -92997.0531 -92997.0531 0.0000 -4167.8893 -4161.3804 369451.9076 -4167.8893 -4161.3804 PRESSURE: 2705 -4264.88 -38.5097 -121.47 -38.5097 -4414.03 5.91025 -121.47 5.91025 -3812.5 GPRESSURE: 2705 -4260.78 -37.2162 -121.766 -38.0722 -4409.44 7.23277 -120.446 5.56841 -3812.41 ENERGY: 2705 3202.6049 4039.1485 5600.4373 13.0813 -110709.2912 4856.2060 0.0000 0.0000 0.0000 -92997.8132 0.0000 -92997.8132 -92997.8132 0.0000 -4163.8038 -4160.8752 369451.9076 -4163.8038 -4160.8752 PRESSURE: 2706 -4263.93 -37.2398 -119.058 -37.2398 -4409.17 6.70871 -119.058 6.70871 -3808 GPRESSURE: 2706 -4262.41 -36.9635 -121.852 -38.7131 -4406.07 8.63693 -120.654 4.7565 -3811.62 ENERGY: 2706 3204.7587 4035.5347 5600.4181 13.1366 -110710.1829 4861.7765 0.0000 0.0000 0.0000 -92994.5582 0.0000 -92994.5582 -92994.5582 0.0000 -4160.3681 -4160.0345 369451.9076 -4160.3681 -4160.0345 LINE MINIMIZER BRACKET: DX 0.000436514 0.000873028 DU -0.760064 3.25499 DUDX -3688.45 44.2906 7590.15 PRESSURE: 2707 -4265.12 -38.571 -121.577 -38.571 -4414.45 5.8815 -121.577 5.8815 -3812.89 GPRESSURE: 2707 -4260.72 -37.231 -121.745 -38.0408 -4409.62 7.1713 -120.419 5.61808 -3812.47 ENERGY: 2707 3202.6162 4039.3648 5600.4404 13.0799 -110709.2661 4855.9452 0.0000 0.0000 0.0000 -92997.8195 0.0000 -92997.8195 -92997.8195 0.0000 -4164.1528 -4160.9339 369451.9076 -4164.1528 -4160.9339 LINE MINIMIZER BRACKET: DX 0.000392863 4.36514e-05 DU -0.766347 0.00628318 DUDX -3688.45 -330.151 44.2906 PRESSURE: 2708 -4265.02 -38.5532 -121.54 -38.5532 -4414.31 5.88975 -121.54 5.88975 -3812.76 GPRESSURE: 2708 -4260.73 -37.2292 -121.753 -38.055 -4409.56 7.19176 -120.428 5.59926 -3812.45 ENERGY: 2708 3202.6110 4039.2891 5600.4393 13.0804 -110709.2741 4856.0358 0.0000 0.0000 0.0000 -92997.8185 0.0000 -92997.8185 -92997.8185 0.0000 -4164.0289 -4160.9128 369451.9076 -4164.0289 -4160.9128 LINE MINIMIZER BRACKET: DX 0.000392863 1.51991e-05 DU -0.766347 0.000980956 DUDX -3688.45 -330.151 -199.813 PRESSURE: 2709 -4265.12 -38.571 -121.577 -38.571 -4414.45 5.8815 -121.577 5.8815 -3812.89 GPRESSURE: 2709 -4260.72 -37.231 -121.745 -38.0408 -4409.62 7.1713 -120.419 5.61808 -3812.47 ENERGY: 2709 3202.6162 4039.3648 5600.4404 13.0799 -110709.2660 4855.9452 0.0000 0.0000 0.0000 -92997.8195 0.0000 -92997.8195 -92997.8195 0.0000 -4164.1527 -4160.9339 369451.9076 -4164.1527 -4160.9339 LINE MINIMIZER REDUCING GRADIENT FROM 7072.52 TO 7.07252 PRESSURE: 2710 -4264.64 -38.0361 -121.91 -38.0361 -4410.66 7.19592 -121.91 7.19592 -3810.01 GPRESSURE: 2710 -4259.64 -36.5943 -122.568 -37.9247 -4407.14 6.76289 -121.459 4.62672 -3811.43 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2710 3202.3118 4037.8524 5600.3855 13.0539 -110711.8176 4858.0783 0.0000 0.0000 0.0000 -93000.1357 0.0000 -93000.1357 -93000.1357 0.0000 -4161.7699 -4159.4033 369451.9076 -4161.7699 -4159.4033 PRESSURE: 2711 -4265.71 -37.4363 -122.194 -37.4363 -4408.32 8.54098 -122.194 8.54098 -3808.55 GPRESSURE: 2711 -4258.66 -35.931 -123.336 -37.7718 -4404.7 6.34307 -122.426 3.63076 -3810.51 ENERGY: 2711 3203.2556 4036.7223 5600.3458 13.0416 -110714.4447 4860.3565 0.0000 0.0000 0.0000 -93000.7229 0.0000 -93000.7229 -93000.7229 0.0000 -4160.8576 -4157.9572 369451.9076 -4160.8576 -4157.9572 PRESSURE: 2712 -4272.18 -36.0211 -122.894 -36.0211 -4407.86 11.2898 -122.894 11.2898 -3809.71 GPRESSURE: 2712 -4256.73 -34.4872 -124.959 -37.3228 -4399.86 5.46195 -124.451 1.60782 -3808.82 ENERGY: 2712 3208.9083 4035.6093 5600.3124 13.0581 -110719.7499 4865.3639 0.0000 0.0000 0.0000 -92996.4980 0.0000 -92996.4980 -92996.4980 0.0000 -4163.2518 -4155.1398 369451.9076 -4163.2518 -4155.1398 LINE MINIMIZER BRACKET: DX 0.000457052 0.000914105 DU -0.587179 4.22487 DUDX -3201.42 687.354 8538.46 PRESSURE: 2713 -4265.39 -37.5346 -122.132 -37.5346 -4408.58 8.30563 -122.132 8.30563 -3808.68 GPRESSURE: 2713 -4258.8 -36.0375 -123.19 -37.7903 -4405.08 6.41693 -122.246 3.80623 -3810.64 ENERGY: 2713 3203.0011 4036.8917 5600.3516 13.0428 -110713.9547 4859.9489 0.0000 0.0000 0.0000 -93000.7186 0.0000 -93000.7186 -93000.7186 0.0000 -4160.8829 -4158.1748 369451.9076 -4160.8829 -4158.1748 LINE MINIMIZER BRACKET: DX 7.96518e-05 0.000914105 DU -0.00431375 4.22487 DUDX 7.90953 687.354 8538.46 PRESSURE: 2714 -4265.71 -37.4363 -122.194 -37.4363 -4408.32 8.54098 -122.194 8.54098 -3808.55 GPRESSURE: 2714 -4258.66 -35.931 -123.336 -37.7718 -4404.7 6.34306 -122.426 3.63076 -3810.51 ENERGY: 2714 3203.2556 4036.7223 5600.3458 13.0416 -110714.4447 4860.3565 0.0000 0.0000 0.0000 -93000.7229 0.0000 -93000.7229 -93000.7229 0.0000 -4160.8576 -4157.9572 369451.9076 -4160.8576 -4157.9572 LINE MINIMIZER REDUCING GRADIENT FROM 6250.37 TO 6.25037 PRESSURE: 2715 -4271.76 -36.4927 -122.217 -36.4927 -4416.19 7.84714 -122.217 7.84714 -3811.93 GPRESSURE: 2715 -4257.1 -33.5833 -123.699 -36.3862 -4405.74 5.49694 -122.552 3.32553 -3807.19 ENERGY: 2715 3204.6360 4037.4724 5600.2424 13.0211 -110720.9020 4862.7033 0.0000 0.0000 0.0000 -93002.8270 0.0000 -93002.8270 -93002.8270 0.0000 -4166.6249 -4156.6771 369451.9076 -4166.6249 -4156.6771 PRESSURE: 2716 -4279.26 -35.5682 -122.145 -35.5682 -4425.26 7.20042 -122.145 7.20042 -3816.54 GPRESSURE: 2716 -4255.53 -31.2983 -123.956 -35.0551 -4406.61 4.65502 -122.56 3.0224 -3803.8 ENERGY: 2716 3207.0007 4038.5819 5600.1602 13.0109 -110727.2841 4865.1980 0.0000 0.0000 0.0000 -93003.3325 0.0000 -93003.3325 -93003.3325 0.0000 -4173.6870 -4155.3120 369451.9076 -4173.6870 -4155.3120 PRESSURE: 2717 -4298.84 -33.5755 -122.135 -33.5755 -4447.86 6.02839 -122.135 6.02839 -3830.05 GPRESSURE: 2717 -4252.61 -26.7006 -124.557 -32.3227 -4408.64 2.96523 -122.624 2.42968 -3797.33 ENERGY: 2717 3214.6989 4041.8798 5600.0590 13.0219 -110740.3604 4870.6498 0.0000 0.0000 0.0000 -93000.0510 0.0000 -93000.0510 -93000.0510 0.0000 -4192.2495 -4152.8627 369451.9076 -4192.2495 -4152.8627 LINE MINIMIZER BRACKET: DX 0.000448335 0.00089667 DU -0.505576 3.2815 DUDX -2934.15 397.838 7137.06 PRESSURE: 2718 -4278.24 -35.6738 -122.165 -35.6738 -4423.98 7.26864 -122.165 7.26864 -3815.9 GPRESSURE: 2718 -4255.78 -31.5801 -123.934 -35.2126 -4406.48 4.74998 -122.571 3.04483 -3804.27 ENERGY: 2718 3206.6364 4038.4168 5600.1697 13.0116 -110726.4713 4864.8642 0.0000 0.0000 0.0000 -93003.3726 0.0000 -93003.3726 -93003.3726 0.0000 -4172.7085 -4155.5113 369451.9076 -4172.7085 -4155.5113 LINE MINIMIZER BRACKET: DX 0.000389874 5.84605e-05 DU -0.545677 0.0401002 DUDX -2934.15 -37.4918 397.838 PRESSURE: 2719 -4278.35 -35.6603 -122.163 -35.6603 -4424.12 7.26317 -122.163 7.26317 -3815.97 GPRESSURE: 2719 -4255.77 -31.549 -123.936 -35.1941 -4406.5 4.74221 -122.57 3.04376 -3804.23 ENERGY: 2719 3206.6721 4038.4330 5600.1687 13.0115 -110726.5615 4864.8974 0.0000 0.0000 0.0000 -93003.3787 0.0000 -93003.3787 -93003.3787 0.0000 -4172.8147 -4155.5005 369451.9076 -4172.8147 -4155.5005 LINE MINIMIZER BRACKET: DX 5.84605e-06 5.26145e-05 DU -0.00606985 0.0461701 DUDX -37.4918 6.07619 397.838 LINE MINIMIZER REDUCING GRADIENT FROM 6681.97 TO 6.68197 PRESSURE: 2720 -4280.75 -33.1463 -121.045 -33.1463 -4428.86 6.33483 -121.045 6.33483 -3819.83 GPRESSURE: 2720 -4255.11 -28.0032 -122.597 -32.3512 -4406.63 5.15565 -120.603 4.15226 -3802.41 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2720 3206.9879 4040.2334 5600.0417 13.0055 -110733.1032 4867.1819 0.0000 0.0000 0.0000 -93005.6529 0.0000 -93005.6529 -93005.6529 0.0000 -4176.4790 -4154.7168 369451.9076 -4176.4790 -4154.7168 PRESSURE: 2721 -4284.44 -30.5953 -119.962 -30.5953 -4434.9 5.5127 -119.962 5.5127 -3825.04 GPRESSURE: 2721 -4254.33 -24.4494 -121.266 -29.4891 -4406.75 5.61259 -118.635 5.3055 -3800.65 ENERGY: 2721 3208.4041 4042.3816 5599.9432 13.0100 -110739.6242 4869.6115 0.0000 0.0000 0.0000 -93006.2739 0.0000 -93006.2739 -93006.2739 0.0000 -4181.4591 -4153.9107 369451.9076 -4181.4591 -4153.9107 PRESSURE: 2722 -4296.24 -25.3858 -117.894 -25.3858 -4450.67 3.97511 -117.894 3.97511 -3839.52 GPRESSURE: 2722 -4252.93 -17.3044 -118.596 -23.7144 -4406.71 6.46977 -114.645 7.56257 -3797.36 ENERGY: 2722 3214.5488 4047.7210 5599.8318 13.0504 -110752.7171 4874.9237 0.0000 0.0000 0.0000 -93002.6414 0.0000 -93002.6414 -93002.6414 0.0000 -4195.4752 -4152.3324 369451.9076 -4195.4752 -4152.3324 LINE MINIMIZER BRACKET: DX 0.000454553 0.000909105 DU -0.620967 3.6325 DUDX -3165.5 363.409 7479.47 PRESSURE: 2723 -4283.96 -30.8605 -120.072 -30.8605 -4434.17 5.58701 -120.072 5.58701 -3824.43 GPRESSURE: 2723 -4254.39 -24.8184 -121.404 -29.7872 -4406.71 5.55695 -118.84 5.1761 -3800.84 ENERGY: 2723 3208.2035 4042.1395 5599.9522 13.0090 -110738.9225 4869.3493 0.0000 0.0000 0.0000 -93006.2689 0.0000 -93006.2689 -93006.2689 0.0000 -4180.8558 -4153.9778 369451.9076 -4180.8558 -4153.9778 LINE MINIMIZER BRACKET: DX 4.77557e-05 0.000909105 DU -0.00492266 3.6325 DUDX -8.2041 363.409 7479.47 PRESSURE: 2724 -4284.24 -30.6974 -120.002 -30.6974 -4434.63 5.53335 -120.002 5.53335 -3824.81 GPRESSURE: 2724 -4254.33 -24.5915 -121.317 -29.6039 -4406.75 5.58304 -118.712 5.2471 -3800.73 ENERGY: 2724 3208.3245 4042.2868 5599.9467 13.0096 -110739.3548 4869.5092 0.0000 0.0000 0.0000 -93006.2780 0.0000 -93006.2780 -93006.2780 0.0000 -4181.2265 -4153.9407 369451.9076 -4181.2265 -4153.9407 LINE MINIMIZER BRACKET: DX 2.91542e-05 1.86016e-05 DU -0.00905627 0.00413362 DUDX -8.2041 218.781 363.409 PRESSURE: 2725 -4284.18 -30.7303 -120.011 -30.7303 -4434.53 5.54361 -120.011 5.54361 -3824.73 GPRESSURE: 2725 -4254.34 -24.6375 -121.33 -29.6407 -4406.74 5.57711 -118.732 5.2313 -3800.75 ENERGY: 2725 3208.2992 4042.2563 5599.9478 13.0094 -110739.2634 4869.4761 0.0000 0.0000 0.0000 -93006.2747 0.0000 -93006.2747 -93006.2747 0.0000 -4181.1473 -4153.9461 369451.9076 -4181.1473 -4153.9461 LINE MINIMIZER BRACKET: DX 6.02399e-06 1.86016e-05 DU -0.00331889 0.00413362 DUDX 171.824 218.781 363.409 PRESSURE: 2726 -4284.24 -30.6974 -120.002 -30.6974 -4434.63 5.53335 -120.002 5.53335 -3824.81 GPRESSURE: 2726 -4254.33 -24.5915 -121.317 -29.6039 -4406.75 5.58304 -118.712 5.2471 -3800.73 ENERGY: 2726 3208.3245 4042.2868 5599.9467 13.0096 -110739.3548 4869.5092 0.0000 0.0000 0.0000 -93006.2780 0.0000 -93006.2780 -93006.2780 0.0000 -4181.2265 -4153.9407 369451.9076 -4181.2265 -4153.9407 LINE MINIMIZER REDUCING GRADIENT FROM 6981.9 TO 6.9819 PRESSURE: 2727 -4275.28 -28.219 -121.372 -28.219 -4425.05 7.38853 -121.372 7.38853 -3819.08 GPRESSURE: 2727 -4252.31 -22.7342 -121.869 -27.4354 -4403.22 7.76521 -118.988 7.86375 -3799.6 ENERGY: 2727 3206.4128 4043.7573 5599.8770 13.0115 -110743.1399 4871.5832 0.0000 0.0000 0.0000 -93008.4982 0.0000 -93008.4982 -93008.4982 0.0000 -4173.1381 -4151.7093 369451.9076 -4173.1381 -4151.7093 PRESSURE: 2728 -4267.74 -25.6841 -122.751 -25.6841 -4416.72 9.34446 -122.751 9.34446 -3814.73 GPRESSURE: 2728 -4250.16 -20.8488 -122.394 -25.2416 -4399.54 9.9843 -119.221 10.5217 -3798.47 ENERGY: 2728 3205.6491 4045.5985 5599.8354 13.0248 -110746.8455 4873.8182 0.0000 0.0000 0.0000 -93008.9195 0.0000 -93008.9195 -93008.9195 0.0000 -4166.3976 -4149.3901 369451.9076 -4166.3976 -4149.3901 PRESSURE: 2729 -4257.38 -20.5308 -125.635 -20.5308 -4404.58 13.3807 -125.635 13.3807 -3810.06 GPRESSURE: 2729 -4245.97 -17.0933 -123.449 -20.8355 -4392.51 14.3626 -119.634 15.7637 -3796.13 ENERGY: 2729 3207.5841 4050.3929 5599.8364 13.0854 -110754.3908 4878.7900 0.0000 0.0000 0.0000 -93004.7020 0.0000 -93004.7020 -93004.7020 0.0000 -4157.3395 -4144.8700 369451.9076 -4157.3395 -4144.8700 LINE MINIMIZER BRACKET: DX 0.000435033 0.000870066 DU -0.421353 4.21748 DUDX -3111.54 775.38 8632.58 PRESSURE: 2730 -4269.24 -26.228 -122.459 -26.228 -4418.42 8.90889 -122.459 8.90889 -3815.56 GPRESSURE: 2730 -4250.59 -21.2472 -122.295 -25.7075 -4400.33 9.49528 -119.189 9.93606 -3798.7 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2730 3205.7195 4045.1572 5599.8422 13.0209 -110745.9901 4873.3072 0.0000 0.0000 0.0000 -93008.9432 0.0000 -93008.9432 -93008.9432 0.0000 -4167.7393 -4149.8724 369451.9076 -4167.7393 -4149.8724 LINE MINIMIZER BRACKET: DX 0.000338322 9.67112e-05 DU -0.445019 0.0236668 DUDX -3111.54 -90.4666 775.38 PRESSURE: 2731 -4269.02 -26.1566 -122.509 -26.1566 -4418.18 8.96034 -122.509 8.96034 -3815.45 GPRESSURE: 2731 -4250.52 -21.1954 -122.319 -25.6462 -4400.21 9.55393 -119.204 10.0067 -3798.68 ENERGY: 2731 3205.7066 4045.2156 5599.8412 13.0214 -110746.1016 4873.3757 0.0000 0.0000 0.0000 -93008.9410 0.0000 -93008.9410 -93008.9410 0.0000 -4167.5500 -4149.8032 369451.9076 -4167.5500 -4149.8032 LINE MINIMIZER BRACKET: DX 0.000338322 1.30513e-05 DU -0.445019 0.00213613 DUDX -3111.54 -90.4666 26.3822 PRESSURE: 2732 -4269.2 -26.2141 -122.471 -26.2141 -4418.38 8.9196 -122.471 8.9196 -3815.54 GPRESSURE: 2732 -4250.58 -21.2367 -122.302 -25.6957 -4400.31 9.50758 -119.194 9.95028 -3798.7 ENERGY: 2732 3205.7171 4045.1675 5599.8420 13.0210 -110746.0118 4873.3194 0.0000 0.0000 0.0000 -93008.9447 0.0000 -93008.9447 -93008.9447 0.0000 -4167.7074 -4149.8619 369451.9076 -4167.7074 -4149.8619 LINE MINIMIZER BRACKET: DX 2.32296e-06 1.07283e-05 DU -0.00155546 0.00369158 DUDX -90.4666 -69.695 26.3822 PRESSURE: 2733 -4269.17 -26.2072 -122.475 -26.2072 -4418.36 8.92379 -122.475 8.92379 -3815.53 GPRESSURE: 2733 -4250.56 -21.2314 -122.304 -25.6898 -4400.3 9.51243 -119.195 9.95616 -3798.7 ENERGY: 2733 3205.7160 4045.1723 5599.8419 13.0210 -110746.0185 4873.3250 0.0000 0.0000 0.0000 -93008.9422 0.0000 -93008.9422 -93008.9422 0.0000 -4167.6893 -4149.8537 369451.9076 -4167.6893 -4149.8537 LINE MINIMIZER BRACKET: DX 2.32296e-06 1.07283e-06 DU -0.00155546 0.00254791 DUDX -90.4666 -69.695 -60.0703 PRESSURE: 2734 -4269.2 -26.2141 -122.471 -26.2141 -4418.38 8.9196 -122.471 8.9196 -3815.54 GPRESSURE: 2734 -4250.58 -21.2367 -122.302 -25.6957 -4400.31 9.50758 -119.194 9.95028 -3798.7 ENERGY: 2734 3205.7171 4045.1675 5599.8420 13.0210 -110746.0117 4873.3194 0.0000 0.0000 0.0000 -93008.9447 0.0000 -93008.9447 -93008.9447 0.0000 -4167.7074 -4149.8619 369451.9076 -4167.7074 -4149.8619 LINE MINIMIZER REDUCING GRADIENT FROM 6146.18 TO 6.14618 PRESSURE: 2735 -4255.91 -25.9513 -124.335 -25.9513 -4403.29 10.6288 -124.335 10.6288 -3799.48 GPRESSURE: 2735 -4249.21 -22.7499 -124.255 -26.2659 -4398.73 10.7649 -121.732 11.2476 -3794.03 ENERGY: 2735 3202.6965 4046.0870 5599.8419 13.0216 -110747.6731 4875.0193 0.0000 0.0000 0.0000 -93011.0067 0.0000 -93011.0067 -93011.0067 0.0000 -4152.8937 -4147.3273 369451.9076 -4152.8937 -4147.3273 PRESSURE: 2736 -4243.95 -25.6626 -126.386 -25.6626 -4389.55 12.4212 -126.386 12.4212 -3784.56 GPRESSURE: 2736 -4247.86 -24.2752 -126.36 -26.836 -4397.3 12.0512 -124.406 12.5767 -3789.35 ENERGY: 2736 3200.7181 4047.3302 5599.8591 13.0301 -110749.3791 4876.8580 0.0000 0.0000 0.0000 -93011.5836 0.0000 -93011.5836 -93011.5836 0.0000 -4139.3501 -4144.8362 369451.9076 -4139.3501 -4144.8362 PRESSURE: 2737 -4224.19 -25.0275 -130.525 -25.0275 -4365.78 16.263 -130.525 16.263 -3758.67 GPRESSURE: 2737 -4245.35 -27.3547 -130.489 -27.9905 -4394.55 14.7236 -129.62 15.3293 -3780.46 ENERGY: 2737 3199.9022 4050.7880 5599.9460 13.0706 -110753.0674 4880.9653 0.0000 0.0000 0.0000 -93008.3954 0.0000 -93008.3954 -93008.3954 0.0000 -4116.2128 -4140.1202 369451.9076 -4116.2128 -4140.1202 LINE MINIMIZER BRACKET: DX 0.000470928 0.000941856 DU -0.576945 3.18829 DUDX -2956.23 245.859 6710.8 PRESSURE: 2738 -4245.04 -25.7065 -126.179 -25.7065 -4390.86 12.2357 -126.179 12.2357 -3785.97 GPRESSURE: 2738 -4247.95 -24.1348 -126.15 -26.7934 -4397.43 11.919 -124.139 12.4409 -3789.79 ENERGY: 2738 3200.8690 4047.1913 5599.8566 13.0289 -110749.1828 4876.6678 0.0000 0.0000 0.0000 -93011.5692 0.0000 -93011.5692 -93011.5692 0.0000 -4140.6226 -4145.0582 369451.9076 -4140.6226 -4145.0582 LINE MINIMIZER BRACKET: DX 4.70928e-05 0.000941856 DU -0.0144224 3.18829 DUDX -75.024 245.859 6710.8 PRESSURE: 2739 -4244.19 -25.6686 -126.343 -25.6686 -4389.83 12.3829 -126.343 12.3829 -3784.86 GPRESSURE: 2739 -4247.88 -24.2404 -126.316 -26.8227 -4397.32 12.0251 -124.349 12.5491 -3789.44 ENERGY: 2739 3200.7508 4047.2990 5599.8585 13.0298 -110749.3313 4876.8155 0.0000 0.0000 0.0000 -93011.5776 0.0000 -93011.5776 -93011.5776 0.0000 -4139.6280 -4144.8813 369451.9076 -4139.6280 -4144.8813 LINE MINIMIZER BRACKET: DX 1.04853e-05 0.000941856 DU -0.00602383 3.18829 DUDX 174.349 245.859 6710.8 PRESSURE: 2740 -4243.95 -25.6626 -126.386 -25.6626 -4389.55 12.4212 -126.386 12.4212 -3784.56 GPRESSURE: 2740 -4247.86 -24.2752 -126.36 -26.836 -4397.3 12.0512 -124.406 12.5767 -3789.35 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2740 3200.7181 4047.3302 5599.8591 13.0301 -110749.3791 4876.8580 0.0000 0.0000 0.0000 -93011.5836 0.0000 -93011.5836 -93011.5836 0.0000 -4139.3501 -4144.8362 369451.9076 -4139.3501 -4144.8362 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 7676.52 TO 7.67652 PRESSURE: 2741 -4295.19 -17.6456 -99.6644 -17.6456 -4456.03 -8.65835 -99.6644 -8.65835 -3832.56 GPRESSURE: 2741 -4261.65 -6.64632 -102.464 -13.8128 -4421.25 0.17177 -106.471 -5.8861 -3784.59 ENERGY: 2741 3261.9021 4061.2560 5599.8796 13.3712 -110771.3169 4876.4114 0.0000 0.0000 0.0000 -92958.4967 0.0000 -92958.4967 -92958.4967 0.0000 -4194.5915 -4155.8299 369451.9076 -4194.5915 -4155.8299 LINE MINIMIZER BRACKET: DX 0 0.004096 DU 0 53.0869 DUDX -7676.52 -7676.52 33637 PRESSURE: 2742 -4251.9 -24.3883 -121.529 -24.3883 -4400.19 8.4317 -121.529 8.4317 -3791.19 GPRESSURE: 2742 -4249.63 -21.1974 -122.086 -24.6168 -4400.9 9.87563 -121.243 9.16778 -3787.09 ENERGY: 2742 3202.0322 4047.4490 5599.7994 13.0492 -110753.4174 4876.6095 0.0000 0.0000 0.0000 -93014.4781 0.0000 -93014.4781 -93014.4781 0.0000 -4147.7600 -4145.8748 369451.9076 -4147.7600 -4145.8748 LINE MINIMIZER BRACKET: DX 0.000761805 0.0033342 DU -2.8945 55.9814 DUDX -7676.52 15.5893 33637 PRESSURE: 2743 -4251.07 -24.5224 -122.022 -24.5224 -4399.08 8.83043 -122.022 8.83043 -3790.48 GPRESSURE: 2743 -4249.43 -21.5121 -122.522 -24.8451 -4400.51 10.0949 -121.567 9.51044 -3787.28 ENERGY: 2743 3201.6936 4047.3864 5599.8041 13.0464 -110753.0055 4876.6309 0.0000 0.0000 0.0000 -93014.4443 0.0000 -93014.4443 -93014.4443 0.0000 -4146.8732 -4145.7428 369451.9076 -4146.8732 -4145.7428 LINE MINIMIZER BRACKET: DX 7.61805e-05 0.0033342 DU -0.0338823 55.9814 DUDX -753.469 15.5893 33637 PRESSURE: 2744 -4251.82 -24.4014 -121.58 -24.4014 -4400.08 8.47196 -121.58 8.47196 -3791.12 GPRESSURE: 2744 -4249.61 -21.2284 -122.131 -24.6394 -4400.86 9.89801 -121.277 9.20262 -3787.11 ENERGY: 2744 3201.9963 4047.4422 5599.7998 13.0489 -110753.3763 4876.6116 0.0000 0.0000 0.0000 -93014.4775 0.0000 -93014.4775 -93014.4775 0.0000 -4147.6710 -4145.8615 369451.9076 -4147.6710 -4145.8615 LINE MINIMIZER BRACKET: DX 7.61805e-06 0.0033342 DU -0.000687707 55.9814 DUDX -61.3148 15.5893 33637 PRESSURE: 2745 -4251.89 -24.3896 -121.534 -24.3896 -4400.18 8.4357 -121.534 8.4357 -3791.19 GPRESSURE: 2745 -4249.63 -21.2005 -122.09 -24.6191 -4400.9 9.87784 -121.246 9.17121 -3787.09 ENERGY: 2745 3202.0286 4047.4483 5599.7994 13.0492 -110753.4133 4876.6097 0.0000 0.0000 0.0000 -93014.4781 0.0000 -93014.4781 -93014.4781 0.0000 -4147.7511 -4145.8736 369451.9076 -4147.7511 -4145.8736 LINE MINIMIZER BRACKET: DX 7.61805e-07 0.0033342 DU -9.22754e-06 55.9814 DUDX 7.89908 15.5893 33637 PRESSURE: 2746 -4251.9 -24.3883 -121.529 -24.3883 -4400.19 8.4317 -121.529 8.4317 -3791.19 GPRESSURE: 2746 -4249.63 -21.1974 -122.086 -24.6168 -4400.9 9.87563 -121.243 9.16779 -3787.09 ENERGY: 2746 3202.0322 4047.4490 5599.7994 13.0492 -110753.4174 4876.6095 0.0000 0.0000 0.0000 -93014.4782 0.0000 -93014.4782 -93014.4782 0.0000 -4147.7600 -4145.8749 369451.9076 -4147.7600 -4145.8749 LINE MINIMIZER REDUCING GRADIENT FROM 6368.28 TO 6.36828 PRESSURE: 2747 -4253.21 -26.3149 -123.098 -26.3149 -4402.25 8.74733 -123.098 8.74733 -3792.12 GPRESSURE: 2747 -4248.2 -22.0344 -122.352 -25.3137 -4400.3 10.2228 -122.57 8.72665 -3786.77 ENERGY: 2747 3202.8796 4046.6817 5599.7865 13.0461 -110755.6826 4875.9259 0.0000 0.0000 0.0000 -93017.3628 0.0000 -93017.3628 -93017.3628 0.0000 -4149.1894 -4145.0897 369451.9076 -4149.1894 -4145.0897 PRESSURE: 2748 -4254.71 -28.2345 -124.662 -28.2345 -4404.55 9.0496 -124.662 9.0496 -3793.3 GPRESSURE: 2748 -4246.75 -22.8635 -122.605 -26.0015 -4399.74 10.5534 -123.883 8.26743 -3786.49 ENERGY: 2748 3204.5039 4046.3165 5599.7993 13.0583 -110757.9102 4875.2933 0.0000 0.0000 0.0000 -93018.9390 0.0000 -93018.9390 -93018.9390 0.0000 -4150.8529 -4144.3240 369451.9076 -4150.8529 -4144.3240 PRESSURE: 2749 -4258.64 -32.0456 -127.82 -32.0456 -4410.01 9.65099 -127.82 9.65099 -3796.66 GPRESSURE: 2749 -4244.05 -24.4915 -123.121 -27.3407 -4398.84 11.1876 -126.519 7.3316 -3786.3 ENERGY: 2749 3210.0820 4046.7932 5599.9020 13.1285 -110762.4596 4874.1797 0.0000 0.0000 0.0000 -93018.3742 0.0000 -93018.3742 -93018.3742 0.0000 -4155.1001 -4143.0630 369451.9076 -4155.1001 -4143.0630 LINE MINIMIZER BRACKET: DX 0.000548101 0.0010962 DU -1.57624 0.56478 DUDX -4051.99 -1736.16 2894.56 WRITING COORDINATES TO DCD FILE AT STEP 2750 WRITING COORDINATES TO RESTART FILE AT STEP 2750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2750 -4256.08 -29.7115 -125.891 -29.7115 -4406.51 9.29147 -125.891 9.29147 -3794.48 GPRESSURE: 2750 -4245.67 -23.4988 -122.819 -26.526 -4399.34 10.8099 -124.913 7.918 -3786.41 TIMING: 2750 CPU: 31.2245, 0.0111479/step Wall: 31.2245, 0.0111479/step, 0.00387079 hours remaining, 3774.484375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2750 3206.2868 4046.3095 5599.8268 13.0781 -110759.6604 4874.8400 0.0000 0.0000 0.0000 -93019.3192 0.0000 -93019.3192 -93019.3192 0.0000 -4152.3566 -4143.8072 369451.9076 -4152.3566 -4143.8072 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2750 LINE MINIMIZER BRACKET: DX 0.000422671 0.000673531 DU -0.380168 0.944948 DUDX -1736.16 49.512 2894.56 PRESSURE: 2751 -4255.94 -29.5676 -125.764 -29.5676 -4406.3 9.26748 -125.764 9.26748 -3794.35 GPRESSURE: 2751 -4245.78 -23.4388 -122.795 -26.4771 -4399.38 10.7847 -124.807 7.95367 -3786.41 ENERGY: 2751 3206.0877 4046.2995 5599.8233 13.0757 -110759.4839 4874.8840 0.0000 0.0000 0.0000 -93019.3137 0.0000 -93019.3137 -93019.3137 0.0000 -4152.1974 -4143.8563 369451.9076 -4152.1974 -4143.8563 LINE MINIMIZER BRACKET: DX 4.22671e-05 0.000673531 DU -0.00550299 0.944948 DUDX -129.039 49.512 2894.56 PRESSURE: 2752 -4256.07 -29.6923 -125.875 -29.6923 -4406.48 9.28841 -125.875 9.28841 -3794.46 GPRESSURE: 2752 -4245.69 -23.4914 -122.818 -26.5199 -4399.35 10.8066 -124.9 7.92304 -3786.41 ENERGY: 2752 3206.2591 4046.3080 5599.8263 13.0777 -110759.6368 4874.8461 0.0000 0.0000 0.0000 -93019.3196 0.0000 -93019.3196 -93019.3196 0.0000 -4152.3354 -4143.8148 369451.9076 -4152.3354 -4143.8148 LINE MINIMIZER BRACKET: DX 3.64445e-05 5.8226e-06 DU -0.0059189 0.000415911 DUDX -129.039 24.9165 49.512 PRESSURE: 2753 -4256.05 -29.6813 -125.864 -29.6813 -4406.46 9.28627 -125.864 9.28627 -3794.45 GPRESSURE: 2753 -4245.7 -23.4874 -122.815 -26.517 -4399.35 10.8044 -124.891 7.92603 -3786.41 ENERGY: 2753 3206.2418 4046.3071 5599.8260 13.0775 -110759.6205 4874.8499 0.0000 0.0000 0.0000 -93019.3183 0.0000 -93019.3183 -93019.3183 0.0000 -4152.3205 -4143.8180 369451.9076 -4152.3205 -4143.8180 LINE MINIMIZER BRACKET: DX 3.64445e-06 5.8226e-06 DU -0.00131277 0.000415911 DUDX 9.52261 24.9165 49.512 PRESSURE: 2754 -4256.07 -29.6923 -125.875 -29.6923 -4406.48 9.28841 -125.875 9.28841 -3794.46 GPRESSURE: 2754 -4245.69 -23.4913 -122.818 -26.5199 -4399.35 10.8066 -124.9 7.92304 -3786.41 ENERGY: 2754 3206.2591 4046.3080 5599.8263 13.0777 -110759.6368 4874.8461 0.0000 0.0000 0.0000 -93019.3196 0.0000 -93019.3196 -93019.3196 0.0000 -4152.3354 -4143.8148 369451.9076 -4152.3354 -4143.8148 LINE MINIMIZER REDUCING GRADIENT FROM 9404.22 TO 9.40422 PRESSURE: 2755 -4255.09 -29.6364 -124.894 -29.6364 -4404.44 8.68781 -124.894 8.68781 -3792.29 GPRESSURE: 2755 -4247.48 -24.9646 -121.688 -27.1257 -4400.06 9.93068 -124.416 6.23781 -3787.88 ENERGY: 2755 3205.3994 4045.2181 5599.8372 13.0840 -110760.2469 4874.2197 0.0000 0.0000 0.0000 -93022.4885 0.0000 -93022.4885 -93022.4885 0.0000 -4150.6098 -4145.1404 369451.9076 -4150.6098 -4145.1404 PRESSURE: 2756 -4254.33 -29.5849 -123.922 -29.5849 -4402.65 8.07924 -123.922 8.07924 -3790.45 GPRESSURE: 2756 -4249.17 -26.4356 -120.551 -27.719 -4400.72 9.0374 -123.925 4.53518 -3789.37 ENERGY: 2756 3205.2741 4044.4715 5599.8721 13.0947 -110760.7955 4873.6766 0.0000 0.0000 0.0000 -93024.4066 0.0000 -93024.4066 -93024.4066 0.0000 -4149.1407 -4146.4166 369451.9076 -4149.1407 -4146.4166 PRESSURE: 2757 -4253.94 -29.5623 -122.009 -29.5623 -4400.02 6.87812 -122.009 6.87812 -3787.94 GPRESSURE: 2757 -4252.74 -29.4282 -118.263 -28.9568 -4402.11 7.24297 -122.929 1.13595 -3792.58 ENERGY: 2757 3207.2270 4044.0080 5600.0138 13.1291 -110762.0221 4872.8379 0.0000 0.0000 0.0000 -93024.8064 0.0000 -93024.8064 -93024.8064 0.0000 -4147.3019 -4149.1458 369451.9076 -4147.3019 -4149.1458 PRESSURE: 2758 -4256.93 -29.4971 -118.512 -29.4971 -4398.31 4.23921 -118.512 4.23921 -3787.05 GPRESSURE: 2758 -4259.89 -35.3053 -113.834 -31.2695 -4404.91 3.31911 -121.097 -5.94568 -3799.39 ENERGY: 2758 3219.9571 4047.1988 5600.5825 13.2497 -110764.4167 4872.1358 0.0000 0.0000 0.0000 -93011.2927 0.0000 -93011.2927 -93011.2927 0.0000 -4147.4317 -4154.7304 369451.9076 -4147.4317 -4154.7304 LINE MINIMIZER BRACKET: DX 0.000794131 0.00158826 DU -0.399815 13.5137 DUDX -3424.32 2551.19 14497 PRESSURE: 2759 -4253.95 -29.5642 -122.808 -29.5642 -4400.97 7.38497 -122.808 7.38497 -3788.79 GPRESSURE: 2759 -4251.26 -28.1747 -119.224 -28.4379 -4401.52 8.00243 -123.352 2.56239 -3791.19 ENERGY: 2759 3206.0541 4044.0346 5599.9430 13.1126 -110761.5017 4873.1482 0.0000 0.0000 0.0000 -93025.2093 0.0000 -93025.2093 -93025.2093 0.0000 -4147.9047 -4147.9907 369451.9076 -4147.9047 -4147.9907 LINE MINIMIZER BRACKET: DX 0.000462509 0.000331622 DU -0.802691 0.402876 DUDX -3424.32 56.2016 2551.19 PRESSURE: 2760 -4253.96 -29.5716 -122.908 -29.5716 -4401.12 7.45542 -122.908 7.45542 -3788.94 GPRESSURE: 2760 -4251.04 -28.0059 -119.346 -28.3722 -4401.44 8.10662 -123.398 2.76162 -3791.02 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2760 3205.9312 4044.0573 5599.9344 13.1105 -110761.4320 4873.1960 0.0000 0.0000 0.0000 -93025.2024 0.0000 -93025.2024 -93025.2024 0.0000 -4148.0096 -4147.8332 369451.9076 -4148.0096 -4147.8332 LINE MINIMIZER BRACKET: DX 4.62509e-05 0.000331622 DU -0.00683045 0.402876 DUDX -291.783 56.2016 2551.19 PRESSURE: 2761 -4253.95 -29.5641 -122.82 -29.5641 -4400.99 7.39781 -122.82 7.39781 -3788.81 GPRESSURE: 2761 -4251.23 -28.1504 -119.24 -28.4276 -4401.5 8.01986 -123.357 2.5929 -3791.17 ENERGY: 2761 3206.0366 4044.0375 5599.9418 13.1123 -110761.4886 4873.1547 0.0000 0.0000 0.0000 -93025.2058 0.0000 -93025.2058 -93025.2058 0.0000 -4147.9152 -4147.9655 369451.9076 -4147.9152 -4147.9655 LINE MINIMIZER BRACKET: DX 6.37464e-06 0.000331622 DU -0.00347197 0.402876 DUDX 8.22982 56.2016 2551.19 PRESSURE: 2762 -4253.95 -29.5642 -122.808 -29.5642 -4400.97 7.38497 -122.808 7.38497 -3788.79 GPRESSURE: 2762 -4251.26 -28.1747 -119.224 -28.4379 -4401.52 8.00243 -123.352 2.5624 -3791.19 ENERGY: 2762 3206.0541 4044.0346 5599.9430 13.1126 -110761.5017 4873.1482 0.0000 0.0000 0.0000 -93025.2093 0.0000 -93025.2093 -93025.2093 0.0000 -4147.9047 -4147.9907 369451.9076 -4147.9047 -4147.9907 LINE MINIMIZER REDUCING GRADIENT FROM 11734.4 TO 11.7344 PRESSURE: 2763 -4252.17 -27.9579 -123.997 -27.9579 -4405.06 8.23466 -123.997 8.23466 -3788.17 GPRESSURE: 2763 -4252.69 -28.4146 -121.982 -27.6223 -4405.08 10.3467 -127.082 5.48821 -3794.31 ENERGY: 2763 3203.7826 4043.5228 5599.8915 13.0788 -110763.5724 4872.3553 0.0000 0.0000 0.0000 -93030.9413 0.0000 -93030.9413 -93030.9413 0.0000 -4148.4668 -4150.6924 369451.9076 -4148.4668 -4150.6924 PRESSURE: 2764 -4252.1 -26.2878 -125.289 -26.2878 -4410.63 9.03329 -125.289 9.03329 -3789.19 GPRESSURE: 2764 -4253.99 -28.5814 -124.771 -26.7183 -4408.37 12.6013 -130.838 8.33826 -3797.38 ENERGY: 2764 3205.0877 4044.4917 5599.9040 13.0697 -110765.5376 4872.0277 0.0000 0.0000 0.0000 -93030.9566 0.0000 -93030.9566 -93030.9566 0.0000 -4150.6391 -4153.2464 369451.9076 -4150.6391 -4153.2464 PRESSURE: 2765 -4257.56 -22.8899 -128.272 -22.8899 -4426.69 10.6883 -128.272 10.6883 -3796.75 GPRESSURE: 2765 -4256.74 -28.8533 -130.545 -24.8185 -4414.68 17.0541 -138.512 14.0885 -3803.94 ENERGY: 2765 3218.4421 4050.8761 5600.1243 13.1262 -110769.6175 4872.7402 0.0000 0.0000 0.0000 -93014.3085 0.0000 -93014.3085 -93014.3085 0.0000 -4160.3298 -4158.4505 369451.9076 -4160.3298 -4158.4505 LINE MINIMIZER BRACKET: DX 0.000719301 0.0014386 DU -0.0152854 16.6481 DUDX -3956.43 3815.74 19366.1 PRESSURE: 2766 -4251.93 -27.0938 -124.645 -27.0938 -4407.67 8.63065 -124.645 8.63065 -3788.45 GPRESSURE: 2766 -4253.37 -28.4745 -123.39 -27.145 -4406.76 11.48 -128.979 6.91838 -3795.83 ENERGY: 2766 3203.9916 4043.8248 5599.8898 13.0712 -110764.5659 4872.1329 0.0000 0.0000 0.0000 -93031.6556 0.0000 -93031.6556 -93031.6556 0.0000 -4149.3492 -4151.9859 369451.9076 -4149.3492 -4151.9859 LINE MINIMIZER BRACKET: DX 0.000361643 0.000357659 DU -0.714291 0.699005 DUDX -3956.43 -48.517 3815.74 PRESSURE: 2767 -4251.93 -27.0185 -124.7 -27.0185 -4407.95 8.66887 -124.7 8.66887 -3788.5 GPRESSURE: 2767 -4253.44 -28.4903 -123.52 -27.1075 -4406.92 11.5913 -129.157 7.05866 -3795.98 ENERGY: 2767 3204.0614 4043.8750 5599.8905 13.0707 -110764.6649 4872.1172 0.0000 0.0000 0.0000 -93031.6500 0.0000 -93031.6500 -93031.6500 0.0000 -4149.4610 -4152.1142 369451.9076 -4149.4610 -4152.1142 LINE MINIMIZER BRACKET: DX 0.000361643 3.57659e-05 DU -0.714291 0.00564817 DUDX -3956.43 -48.517 337.898 PRESSURE: 2768 -4251.93 -27.084 -124.651 -27.084 -4407.7 8.63568 -124.651 8.63568 -3788.46 GPRESSURE: 2768 -4253.38 -28.4753 -123.405 -27.1396 -4406.78 11.4936 -128.999 6.93527 -3795.85 ENERGY: 2768 3203.9994 4043.8305 5599.8899 13.0711 -110764.5785 4872.1310 0.0000 0.0000 0.0000 -93031.6567 0.0000 -93031.6567 -93031.6567 0.0000 -4149.3632 -4152.0020 369451.9076 -4149.3632 -4152.0020 LINE MINIMIZER BRACKET: DX 4.20285e-06 3.1563e-05 DU -0.00110146 0.00674963 DUDX -48.517 -3.11113 337.898 LINE MINIMIZER REDUCING GRADIENT FROM 9996.07 TO 9.99607 PRESSURE: 2769 -4261.69 -29.2897 -122.53 -29.2897 -4419.83 8.87788 -122.53 8.87788 -3792.58 GPRESSURE: 2769 -4257.45 -30.505 -119.589 -28.5973 -4412.73 8.64551 -125.486 6.61781 -3793.94 ENERGY: 2769 3204.9529 4044.5972 5599.6933 12.9988 -110771.0032 4872.1222 0.0000 0.0000 0.0000 -93036.6389 0.0000 -93036.6389 -93036.6389 0.0000 -4158.0348 -4154.7059 369451.9076 -4158.0348 -4154.7059 PRESSURE: 2770 -4273.03 -31.4586 -120.448 -31.4586 -4433.38 9.01677 -120.448 9.01677 -3798.31 GPRESSURE: 2770 -4261.54 -32.5056 -115.764 -30.0334 -4418.68 5.68984 -121.968 6.19912 -3792.19 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2770 3209.3679 4046.4025 5599.5433 12.9834 -110777.4721 4872.4950 0.0000 0.0000 0.0000 -93036.6800 0.0000 -93036.6800 -93036.6800 0.0000 -4168.2381 -4157.4688 369451.9076 -4168.2381 -4157.4688 PRESSURE: 2771 -4300.36 -35.6435 -116.329 -35.6435 -4464.37 9.14796 -116.329 9.14796 -3814.77 GPRESSURE: 2771 -4269.68 -36.4029 -107.997 -32.8029 -4430.19 -0.369885 -114.844 5.23275 -3789.43 ENERGY: 2771 3228.5717 4053.1288 5599.3829 13.1246 -110790.4600 4874.3690 0.0000 0.0000 0.0000 -93021.8831 0.0000 -93021.8831 -93021.8831 0.0000 -4193.1675 -4163.0968 369451.9076 -4193.1675 -4163.0968 LINE MINIMIZER BRACKET: DX 0.000750741 0.00150148 DU -0.0411764 14.7969 DUDX -3363.77 3257.64 16480.8 PRESSURE: 2772 -4267.27 -30.4036 -121.467 -30.4036 -4426.53 8.98153 -121.467 8.98153 -3795.28 GPRESSURE: 2772 -4259.54 -31.5309 -117.647 -29.3379 -4415.74 7.1744 -123.698 6.43816 -3793.01 ENERGY: 2772 3206.7646 4045.3850 5599.6112 12.9839 -110774.2820 4872.2643 0.0000 0.0000 0.0000 -93037.2730 0.0000 -93037.2730 -93037.2730 0.0000 -4163.0254 -4156.0996 369451.9076 -4163.0254 -4156.0996 LINE MINIMIZER BRACKET: DX 0.000381586 0.000369155 DU -0.634132 0.592956 DUDX -3363.77 2.96781 3257.64 LINE MINIMIZER REDUCING GRADIENT FROM 10481.1 TO 10.4811 PRESSURE: 2773 -4271.13 -28.8067 -124.903 -28.8067 -4428.77 9.09068 -124.903 9.09068 -3808.83 GPRESSURE: 2773 -4260.89 -29.1994 -119.012 -26.0592 -4415.64 7.36904 -125.807 7.3313 -3801.83 ENERGY: 2773 3207.2363 4045.5851 5599.4163 12.9912 -110779.7841 4872.2147 0.0000 0.0000 0.0000 -93042.3405 0.0000 -93042.3405 -93042.3405 0.0000 -4169.5774 -4159.4531 369451.9076 -4169.5774 -4159.4531 PRESSURE: 2774 -4276.3 -27.2485 -128.338 -27.2485 -4432.15 9.29797 -128.338 9.29797 -3823.85 GPRESSURE: 2774 -4262.21 -26.9144 -120.348 -22.8132 -4415.38 7.63255 -127.877 8.30143 -3810.8 ENERGY: 2774 3210.4972 4046.7411 5599.3018 13.0270 -110785.2508 4872.4973 0.0000 0.0000 0.0000 -93043.1865 0.0000 -93043.1865 -93043.1865 0.0000 -4177.4323 -4162.7995 369451.9076 -4177.4323 -4162.7995 PRESSURE: 2775 -4290.75 -24.2838 -135.352 -24.2838 -4442.78 9.75805 -135.352 9.75805 -3858.32 GPRESSURE: 2775 -4265 -22.5196 -123.051 -16.4416 -4414.87 8.1307 -132.037 10.2187 -3829.24 ENERGY: 2775 3225.4011 4051.9264 5599.3115 13.1846 -110796.2907 4874.0484 0.0000 0.0000 0.0000 -93032.4187 0.0000 -93032.4187 -93032.4187 0.0000 -4197.2828 -4169.7033 369451.9076 -4197.2828 -4169.7033 LINE MINIMIZER BRACKET: DX 0.000677836 0.00135567 DU -0.84597 10.7678 DUDX -4330.77 1820.3 14136.1 PRESSURE: 2776 -4274.61 -27.7028 -127.305 -27.7028 -4431.01 9.22678 -127.305 9.22678 -3819.22 GPRESSURE: 2776 -4261.8 -27.5855 -119.942 -23.7691 -4415.45 7.54798 -127.255 8.00765 -3808.11 ENERGY: 2776 3209.2388 4046.2984 5599.3274 13.0134 -110783.6128 4872.3790 0.0000 0.0000 0.0000 -93043.3558 0.0000 -93043.3558 -93043.3558 0.0000 -4174.9452 -4161.7866 369451.9076 -4174.9452 -4161.7866 LINE MINIMIZER BRACKET: DX 0.000476773 0.000201064 DU -1.01532 0.169346 DUDX -4330.77 -4.47034 1820.3 LINE MINIMIZER REDUCING GRADIENT FROM 10534.7 TO 10.5347 PRESSURE: 2777 -4271.86 -29.7728 -120.923 -29.7728 -4430.07 9.08153 -120.923 9.08153 -3807.22 GPRESSURE: 2777 -4265.68 -30.5516 -115.659 -27.5228 -4420.6 8.29331 -122.694 9.25121 -3800.14 ENERGY: 2777 3206.3812 4046.0068 5599.2844 12.9548 -110784.9950 4872.3044 0.0000 0.0000 0.0000 -93048.0635 0.0000 -93048.0635 -93048.0635 0.0000 -4169.7125 -4162.1403 369451.9076 -4169.7125 -4162.1403 PRESSURE: 2778 -4270.46 -31.9085 -114.562 -31.9085 -4430.33 8.87134 -114.562 8.87134 -3796.57 GPRESSURE: 2778 -4269.58 -33.5696 -111.328 -31.3196 -4425.73 8.96188 -118.094 10.442 -3792.28 ENERGY: 2778 3206.4097 4046.7214 5599.3291 12.9167 -110786.3645 4872.5242 0.0000 0.0000 0.0000 -93048.4634 0.0000 -93048.4634 -93048.4634 0.0000 -4165.7870 -4162.5296 369451.9076 -4165.7870 -4162.5296 PRESSURE: 2779 -4271.61 -36.2042 -101.955 -36.2042 -4434.56 8.40346 -101.955 8.40346 -3779.58 GPRESSURE: 2779 -4277.34 -39.5914 -102.563 -38.874 -4435.96 10.2323 -108.789 12.8069 -3777.08 ENERGY: 2779 3215.1656 4051.1598 5599.6852 12.9018 -110789.1121 4873.8398 0.0000 0.0000 0.0000 -93036.3599 0.0000 -93036.3599 -93036.3599 0.0000 -4161.9145 -4163.4591 369451.9076 -4161.9145 -4163.4591 LINE MINIMIZER BRACKET: DX 0.000645348 0.0012907 DU -0.399939 12.1035 DUDX -3907.2 2728.94 16037 PRESSURE: 2780 -4270.82 -31.0462 -117.172 -31.0462 -4430.05 8.95484 -117.172 8.95484 -3800.71 GPRESSURE: 2780 -4267.94 -32.3512 -113.118 -29.7852 -4423.61 8.6894 -119.997 9.95188 -3795.45 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2780 3206.0491 4046.3089 5599.3002 12.9297 -110785.7758 4872.3992 0.0000 0.0000 0.0000 -93048.7886 0.0000 -93048.7886 -93048.7886 0.0000 -4167.1948 -4162.3326 369451.9076 -4167.1948 -4162.3326 LINE MINIMIZER BRACKET: DX 0.00038239 0.000262958 DU -0.725159 0.32522 DUDX -3907.2 23.7729 2728.94 PRESSURE: 2781 -4270.91 -30.9188 -117.545 -30.9188 -4430.04 8.9637 -117.545 8.9637 -3801.35 GPRESSURE: 2781 -4267.72 -32.171 -113.37 -29.5588 -4423.32 8.64672 -120.265 9.87684 -3795.92 ENERGY: 2781 3206.0367 4046.2628 5599.2972 12.9319 -110785.7054 4872.3851 0.0000 0.0000 0.0000 -93048.7917 0.0000 -93048.7917 -93048.7917 0.0000 -4167.4337 -4162.3203 369451.9076 -4167.4337 -4162.3203 LINE MINIMIZER BRACKET: DX 0.000344151 3.8239e-05 DU -0.728253 0.00309414 DUDX -3907.2 -369.51 23.7729 PRESSURE: 2782 -4270.87 -30.9675 -117.385 -30.9675 -4430.04 8.95816 -117.385 8.95816 -3801.09 GPRESSURE: 2782 -4267.81 -32.2414 -113.26 -29.6482 -4423.44 8.66209 -120.149 9.906 -3795.73 ENERGY: 2782 3206.0405 4046.2813 5599.2984 12.9310 -110785.7325 4872.3908 0.0000 0.0000 0.0000 -93048.7906 0.0000 -93048.7906 -93048.7906 0.0000 -4167.3333 -4162.3233 369451.9076 -4167.3333 -4162.3233 LINE MINIMIZER BRACKET: DX 0.000344151 1.56848e-05 DU -0.728253 0.00118294 DUDX -3907.2 -369.51 -208.204 PRESSURE: 2783 -4270.91 -30.9188 -117.545 -30.9188 -4430.04 8.9637 -117.545 8.9637 -3801.35 GPRESSURE: 2783 -4267.72 -32.171 -113.37 -29.5588 -4423.32 8.64672 -120.265 9.87684 -3795.92 ENERGY: 2783 3206.0367 4046.2628 5599.2972 12.9319 -110785.7054 4872.3851 0.0000 0.0000 0.0000 -93048.7917 0.0000 -93048.7917 -93048.7917 0.0000 -4167.4337 -4162.3203 369451.9076 -4167.4337 -4162.3203 LINE MINIMIZER REDUCING GRADIENT FROM 8488.05 TO 8.48805 PRESSURE: 2784 -4261.47 -27.6917 -115.398 -27.6917 -4420.27 7.37709 -115.398 7.37709 -3799.64 GPRESSURE: 2784 -4265.79 -29.3295 -112.829 -28.2921 -4421.41 4.70735 -118.292 6.52721 -3797.8 ENERGY: 2784 3202.8649 4045.8872 5599.2922 12.9186 -110786.0378 4872.3508 0.0000 0.0000 0.0000 -93052.7240 0.0000 -93052.7240 -93052.7240 0.0000 -4160.4591 -4161.6644 369451.9076 -4160.4591 -4161.6644 PRESSURE: 2785 -4253.02 -24.53 -113.262 -24.53 -4411.51 5.74461 -113.262 5.74461 -3799.08 GPRESSURE: 2785 -4263.86 -26.5354 -112.274 -27.0796 -4419.55 0.707247 -116.29 3.11803 -3799.86 ENERGY: 2785 3202.2955 4046.4368 5599.3333 12.9442 -110786.3557 4872.5309 0.0000 0.0000 0.0000 -93052.8151 0.0000 -93052.8151 -93052.8151 0.0000 -4154.5366 -4161.0892 369451.9076 -4154.5366 -4161.0892 PRESSURE: 2786 -4239.35 -18.207 -108.955 -18.207 -4397.15 2.49546 -108.955 2.49546 -3801.39 GPRESSURE: 2786 -4260.2 -20.9056 -111.018 -24.6263 -4416.17 -7.34153 -112.115 -3.71828 -3804.56 ENERGY: 2786 3208.9594 4050.3155 5599.5527 13.1113 -110787.0537 4873.5296 0.0000 0.0000 0.0000 -93041.5853 0.0000 -93041.5853 -93041.5853 0.0000 -4145.9623 -4160.3095 369451.9076 -4145.9623 -4160.3095 LINE MINIMIZER BRACKET: DX 0.000686859 0.00137372 DU -0.0910335 11.2298 DUDX -2921.5 2641.67 13764.6 PRESSURE: 2787 -4256.87 -26.0353 -114.297 -26.0353 -4415.53 6.49286 -114.297 6.49286 -3799.14 GPRESSURE: 2787 -4264.74 -27.8685 -112.56 -27.6577 -4420.4 2.58471 -117.266 4.71652 -3798.79 ENERGY: 2787 3202.2421 4046.0597 5599.3080 12.9271 -110786.1651 4872.4185 0.0000 0.0000 0.0000 -93053.2096 0.0000 -93053.2096 -93053.2096 0.0000 -4157.1822 -4161.3105 369451.9076 -4157.1822 -4161.3105 LINE MINIMIZER BRACKET: DX 0.000359836 0.000327022 DU -0.485608 0.394574 DUDX -2921.5 -6.70685 2641.67 LINE MINIMIZER REDUCING GRADIENT FROM 7090.71 TO 7.09071 PRESSURE: 2788 -4257.39 -28.5062 -115.814 -28.5062 -4414.85 6.74161 -115.814 6.74161 -3798.37 GPRESSURE: 2788 -4263.52 -28.5552 -113.364 -29.0367 -4419.7 4.0723 -116.062 6.51874 -3799.56 ENERGY: 2788 3202.4308 4046.0584 5599.2864 12.9288 -110789.8850 4872.3856 0.0000 0.0000 0.0000 -93056.7949 0.0000 -93056.7949 -93056.7949 0.0000 -4156.8717 -4160.9282 369451.9076 -4156.8717 -4160.9282 PRESSURE: 2789 -4258.7 -31.0571 -117.364 -31.0571 -4414.98 6.95563 -117.364 6.95563 -3798.41 GPRESSURE: 2789 -4262.28 -29.3102 -114.168 -30.4925 -4419.07 5.51603 -114.851 8.2806 -3800.36 ENERGY: 2789 3204.2013 4046.7956 5599.2912 12.9551 -110793.6104 4872.5263 0.0000 0.0000 0.0000 -93057.8409 0.0000 -93057.8409 -93057.8409 0.0000 -4157.3611 -4160.5718 369451.9076 -4157.3611 -4160.5718 PRESSURE: 2790 -4263.72 -36.1902 -120.675 -36.1902 -4417.43 7.48009 -120.675 7.48009 -3800.61 GPRESSURE: 2790 -4259.85 -30.8241 -115.855 -33.4346 -4417.79 8.47536 -112.494 11.8644 -3801.73 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2790 3212.4717 4050.4899 5599.3801 13.0818 -110800.9271 4873.3225 0.0000 0.0000 0.0000 -93052.1810 0.0000 -93052.1810 -93052.1810 0.0000 -4160.5864 -4159.7914 369451.9076 -4160.5864 -4159.7914 LINE MINIMIZER BRACKET: DX 0.000679713 0.00135943 DU -1.04596 5.65987 DUDX -3354.66 374.368 7818.08 PRESSURE: 2791 -4258.53 -30.7812 -117.202 -30.7812 -4414.95 6.93646 -117.202 6.93646 -3798.38 GPRESSURE: 2791 -4262.4 -29.2147 -114.082 -30.3263 -4419.16 5.37494 -114.967 8.10748 -3800.3 ENERGY: 2791 3203.9532 4046.6886 5599.2895 12.9513 -110793.2487 4872.5045 0.0000 0.0000 0.0000 -93057.8616 0.0000 -93057.8616 -93057.8616 0.0000 -4157.2879 -4160.6183 369451.9076 -4157.2879 -4160.6183 LINE MINIMIZER BRACKET: DX 0.000611742 6.79713e-05 DU -1.06662 0.0206609 DUDX -3354.66 1.7502 374.368 LINE MINIMIZER REDUCING GRADIENT FROM 6960.4 TO 6.9604 PRESSURE: 2792 -4258.12 -29.3444 -117.762 -29.3444 -4411.97 6.71707 -117.762 6.71707 -3795.19 GPRESSURE: 2792 -4257.34 -28.4067 -117.392 -30.0933 -4414.7 5.1578 -116.545 8.63114 -3796.68 ENERGY: 2792 3204.9300 4046.2976 5599.1925 12.9376 -110797.0143 4872.7570 0.0000 0.0000 0.0000 -93060.8996 0.0000 -93060.8996 -93060.8996 0.0000 -4155.0949 -4156.2404 369451.9076 -4155.0949 -4156.2404 PRESSURE: 2793 -4258.4 -27.9275 -118.457 -27.9275 -4409.79 6.52293 -118.457 6.52293 -3792.79 GPRESSURE: 2793 -4252.22 -27.5935 -120.784 -29.8561 -4410.3 4.9705 -118.214 9.17645 -3793.11 ENERGY: 2793 3207.7479 4046.6581 5599.1259 12.9422 -110800.7393 4873.1821 0.0000 0.0000 0.0000 -93061.0832 0.0000 -93061.0832 -93061.0832 0.0000 -4153.6585 -4151.8757 369451.9076 -4153.6585 -4151.8757 PRESSURE: 2794 -4261.53 -25.2066 -119.964 -25.2066 -4407.86 6.1936 -119.964 6.1936 -3790.65 GPRESSURE: 2794 -4242.31 -26.0058 -127.538 -29.4449 -4401.77 4.65923 -121.488 10.3328 -3786.33 ENERGY: 2794 3218.9168 4049.6257 5599.0846 13.0078 -110808.3410 4874.5432 0.0000 0.0000 0.0000 -93053.1628 0.0000 -93053.1628 -93053.1628 0.0000 -4153.3470 -4143.4718 369451.9076 -4153.3470 -4143.4718 LINE MINIMIZER BRACKET: DX 0.000641628 0.00128326 DU -0.183592 7.9204 DUDX -2588.44 1781.66 10523.2 PRESSURE: 2795 -4258.21 -28.5569 -118.146 -28.5569 -4410.59 6.61845 -118.146 6.61845 -3793.72 GPRESSURE: 2795 -4254.45 -27.9652 -119.319 -29.9791 -4412.14 5.06359 -117.489 8.95477 -3794.63 ENERGY: 2795 3206.3081 4046.4107 5599.1508 12.9380 -110799.1273 4872.9779 0.0000 0.0000 0.0000 -93061.3417 0.0000 -93061.3417 -93061.3417 0.0000 -4154.1718 -4153.7410 369451.9076 -4154.1718 -4153.7410 LINE MINIMIZER BRACKET: DX 0.000365207 0.000276421 DU -0.442163 0.258571 DUDX -2588.44 -100.876 1781.66 PRESSURE: 2796 -4258.23 -28.4883 -118.175 -28.4883 -4410.51 6.61667 -118.175 6.61667 -3793.61 GPRESSURE: 2796 -4254.24 -27.9218 -119.464 -29.9607 -4411.96 5.06204 -117.56 8.98482 -3794.47 ENERGY: 2796 3206.4367 4046.4292 5599.1481 12.9382 -110799.2920 4872.9969 0.0000 0.0000 0.0000 -93061.3429 0.0000 -93061.3429 -93061.3429 0.0000 -4154.1173 -4153.5577 369451.9076 -4154.1173 -4153.5577 LINE MINIMIZER BRACKET: DX 2.76421e-05 0.000248779 DU -0.00112828 0.259699 DUDX -100.876 87.4093 1781.66 PRESSURE: 2797 -4258.22 -28.5107 -118.166 -28.5107 -4410.54 6.61622 -118.166 6.61622 -3793.65 GPRESSURE: 2797 -4254.31 -27.9355 -119.415 -29.9658 -4412.03 5.06173 -117.537 8.97339 -3794.53 ENERGY: 2797 3206.3925 4046.4228 5599.1490 12.9381 -110799.2374 4872.9904 0.0000 0.0000 0.0000 -93061.3447 0.0000 -93061.3447 -93061.3447 0.0000 -4154.1374 -4153.6220 369451.9076 -4154.1374 -4153.6220 LINE MINIMIZER BRACKET: DX 1.82206e-05 9.42151e-06 DU -0.00292809 0.00179981 DUDX -100.876 23.2232 87.4093 PRESSURE: 2798 -4258.22 -28.5155 -118.164 -28.5155 -4410.54 6.61762 -118.164 6.61762 -3793.66 GPRESSURE: 2798 -4254.32 -27.9385 -119.406 -29.9672 -4412.04 5.06303 -117.532 8.97259 -3794.54 ENERGY: 2798 3206.3840 4046.4215 5599.1492 12.9381 -110799.2255 4872.9891 0.0000 0.0000 0.0000 -93061.3436 0.0000 -93061.3436 -93061.3436 0.0000 -4154.1398 -4153.6329 369451.9076 -4154.1398 -4153.6329 LINE MINIMIZER BRACKET: DX 1.82206e-06 9.42151e-06 DU -0.00108093 0.00179981 DUDX 10.8116 23.2232 87.4093 PRESSURE: 2799 -4258.22 -28.5107 -118.166 -28.5107 -4410.54 6.61623 -118.166 6.61623 -3793.65 GPRESSURE: 2799 -4254.31 -27.9355 -119.415 -29.9658 -4412.03 5.06173 -117.537 8.97339 -3794.53 ENERGY: 2799 3206.3925 4046.4228 5599.1490 12.9381 -110799.2374 4872.9904 0.0000 0.0000 0.0000 -93061.3447 0.0000 -93061.3447 -93061.3447 0.0000 -4154.1374 -4153.6220 369451.9076 -4154.1374 -4153.6220 LINE MINIMIZER REDUCING GRADIENT FROM 7040.27 TO 7.04027 PRESSURE: 2800 -4260.23 -30.5503 -117.275 -30.5503 -4411.93 6.16695 -117.275 6.16695 -3798.93 GPRESSURE: 2800 -4254.93 -30.0805 -120.057 -32.2222 -4412.64 4.83576 -117.816 9.70195 -3798.34 TIMING: 2800 CPU: 31.7712, 0.0109352/step Wall: 31.7712, 0.0109352/step, 0.00364506 hours remaining, 3774.484375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2800 3205.6028 4045.8796 5598.9904 12.9732 -110801.1556 4873.3993 0.0000 0.0000 0.0000 -93064.3103 0.0000 -93064.3103 -93064.3103 0.0000 -4157.0291 -4155.3029 369451.9076 -4157.0291 -4155.3029 PRESSURE: 2801 -4263.11 -32.6441 -116.371 -32.6441 -4414.03 5.72416 -116.371 5.72416 -3805.15 GPRESSURE: 2801 -4255.64 -32.254 -120.636 -34.5077 -4413.24 4.60294 -118.027 10.4306 -3802.32 ENERGY: 2801 3206.4403 4045.9971 5598.8827 13.0404 -110803.1289 4873.9813 0.0000 0.0000 0.0000 -93064.7870 0.0000 -93064.7870 -93064.7870 0.0000 -4160.7642 -4157.0641 369451.9076 -4160.7642 -4157.0641 PRESSURE: 2802 -4271.26 -37.1856 -114.773 -37.1856 -4420.52 4.83602 -114.773 4.83602 -3820.01 GPRESSURE: 2802 -4257.1 -36.8747 -121.822 -39.3645 -4414.5 4.09243 -118.488 11.8519 -3810.39 ENERGY: 2802 3213.0128 4048.2183 5598.8181 13.2710 -110807.0745 4875.6585 0.0000 0.0000 0.0000 -93058.0959 0.0000 -93058.0959 -93058.0959 0.0000 -4170.5977 -4160.6610 369451.9076 -4170.5977 -4160.6610 LINE MINIMIZER BRACKET: DX 0.00060749 0.00121498 DU -0.476739 6.69112 DUDX -2889.58 1264.99 9595.61 PRESSURE: 2803 -4262.13 -31.9708 -116.659 -31.9708 -4413.29 5.85687 -116.659 5.85687 -3803.12 GPRESSURE: 2803 -4255.41 -31.5614 -120.472 -33.7806 -4413.04 4.67448 -117.975 10.2033 -3801.06 ENERGY: 2803 3206.0081 4045.8903 5598.9106 13.0163 -110802.5058 4873.7834 0.0000 0.0000 0.0000 -93064.8973 0.0000 -93064.8973 -93064.8973 0.0000 -4159.5129 -4156.5038 369451.9076 -4159.5129 -4156.5038 LINE MINIMIZER BRACKET: DX 0.000420037 0.000187453 DU -0.586992 0.110252 DUDX -2889.58 -17.5614 1264.99 PRESSURE: 2804 -4262.23 -32.037 -116.635 -32.037 -4413.36 5.84266 -116.635 5.84266 -3803.31 GPRESSURE: 2804 -4255.44 -31.63 -120.494 -33.8527 -4413.06 4.66667 -117.985 10.2252 -3801.18 ENERGY: 2804 3206.0443 4045.8981 5598.9076 13.0186 -110802.5688 4873.8024 0.0000 0.0000 0.0000 -93064.8978 0.0000 -93064.8978 -93064.8978 0.0000 -4159.6354 -4156.5601 369451.9076 -4159.6354 -4156.5601 LINE MINIMIZER BRACKET: DX 1.87453e-05 0.000168708 DU -0.000555658 0.110808 DUDX -17.5614 110.668 1264.99 PRESSURE: 2805 -4262.19 -32.0114 -116.644 -32.0114 -4413.34 5.84625 -116.644 5.84625 -3803.23 GPRESSURE: 2805 -4255.42 -31.6034 -120.485 -33.825 -4413.06 4.66761 -117.98 10.2147 -3801.13 ENERGY: 2805 3206.0299 4045.8949 5598.9087 13.0177 -110802.5442 4873.7949 0.0000 0.0000 0.0000 -93064.8981 0.0000 -93064.8981 -93064.8981 0.0000 -4159.5872 -4156.5380 369451.9076 -4159.5872 -4156.5380 LINE MINIMIZER BRACKET: DX 1.13528e-05 7.39256e-06 DU -0.00081155 0.000255892 DUDX -17.5614 60.0921 110.668 PRESSURE: 2806 -4262.17 -32.001 -116.646 -32.001 -4413.33 5.84901 -116.646 5.84901 -3803.21 GPRESSURE: 2806 -4255.42 -31.5926 -120.481 -33.8138 -4413.05 4.66957 -117.978 10.2126 -3801.12 ENERGY: 2806 3206.0248 4045.8939 5598.9092 13.0173 -110802.5345 4873.7922 0.0000 0.0000 0.0000 -93064.8970 0.0000 -93064.8970 -93064.8970 0.0000 -4159.5693 -4156.5291 369451.9076 -4159.5693 -4156.5291 LINE MINIMIZER BRACKET: DX 2.59244e-06 7.39256e-06 DU -0.00103527 0.000255892 DUDX 42.3591 60.0921 110.668 PRESSURE: 2807 -4262.19 -32.0114 -116.644 -32.0114 -4413.34 5.84625 -116.644 5.84625 -3803.23 GPRESSURE: 2807 -4255.42 -31.6034 -120.485 -33.825 -4413.06 4.66761 -117.98 10.2147 -3801.13 ENERGY: 2807 3206.0299 4045.8949 5598.9087 13.0177 -110802.5441 4873.7949 0.0000 0.0000 0.0000 -93064.8981 0.0000 -93064.8981 -93064.8981 0.0000 -4159.5872 -4156.5380 369451.9076 -4159.5872 -4156.5380 LINE MINIMIZER REDUCING GRADIENT FROM 6270.3 TO 6.2703 PRESSURE: 2808 -4257.83 -31.0893 -118.835 -31.0893 -4412.63 3.5941 -118.835 3.5941 -3799.55 GPRESSURE: 2808 -4255.85 -30.7646 -120.295 -33.2927 -4414.48 3.17874 -118.196 8.95157 -3800.28 ENERGY: 2808 3204.4929 4044.3610 5598.7775 13.0241 -110802.6493 4874.1819 0.0000 0.0000 0.0000 -93067.8119 0.0000 -93067.8119 -93067.8119 0.0000 -4156.6690 -4156.8686 369451.9076 -4156.6690 -4156.8686 PRESSURE: 2809 -4254.09 -30.1476 -121.099 -30.1476 -4412.47 1.30171 -121.099 1.30171 -3796.42 GPRESSURE: 2809 -4256.2 -29.9067 -120.143 -32.7325 -4415.81 1.64493 -118.45 7.642 -3799.31 ENERGY: 2809 3204.2349 4043.2972 5598.6773 13.0434 -110802.6767 4874.7205 0.0000 0.0000 0.0000 -93068.7035 0.0000 -93068.7035 -93068.7035 0.0000 -4154.3288 -4157.1058 369451.9076 -4154.3288 -4157.1058 PRESSURE: 2810 -4249 -28.2196 -125.677 -28.2196 -4414.29 -3.46451 -125.677 -3.46451 -3792.4 GPRESSURE: 2810 -4257.2 -28.1238 -119.781 -31.5435 -4418.67 -1.65471 -118.899 4.79876 -3797.54 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2810 3207.5542 4042.5798 5598.5678 13.1211 -110802.9826 4876.2480 0.0000 0.0000 0.0000 -93064.9116 0.0000 -93064.9116 -93064.9116 0.0000 -4151.8943 -4157.8039 369451.9076 -4151.8943 -4157.8039 LINE MINIMIZER BRACKET: DX 0.000613773 0.00122755 DU -0.891554 3.79184 DUDX -3136.14 -5.45126 6253.05 PRESSURE: 2811 -4253.45 -29.9709 -121.557 -29.9709 -4412.54 0.819927 -121.557 0.819927 -3795.89 GPRESSURE: 2811 -4256.29 -29.7458 -120.114 -32.6305 -4416.1 1.31106 -118.503 7.35428 -3799.13 ENERGY: 2811 3204.3367 4043.1408 5598.6610 13.0489 -110802.7009 4874.8463 0.0000 0.0000 0.0000 -93068.6673 0.0000 -93068.6673 -93068.6673 0.0000 -4153.9595 -4157.1709 369451.9076 -4153.9595 -4157.1709 LINE MINIMIZER BRACKET: DX 0.000613773 0.000122755 DU -0.891554 0.0361446 DUDX -3136.14 -5.45126 620.421 PRESSURE: 2812 -4254.03 -30.1301 -121.141 -30.1301 -4412.47 1.25094 -121.141 1.25094 -3796.37 GPRESSURE: 2812 -4256.21 -29.8908 -120.137 -32.7226 -4415.83 1.60913 -118.452 7.61106 -3799.29 ENERGY: 2812 3204.2428 4043.2807 5598.6756 13.0439 -110802.6770 4874.7328 0.0000 0.0000 0.0000 -93068.7012 0.0000 -93068.7012 -93068.7012 0.0000 -4154.2885 -4157.1101 369451.9076 -4154.2885 -4157.1101 LINE MINIMIZER BRACKET: DX 0.000613773 1.22755e-05 DU -0.891554 0.0022528 DUDX -3136.14 -5.45126 57.1508 PRESSURE: 2813 -4254.09 -30.1433 -121.101 -30.1433 -4412.46 1.30107 -121.101 1.30107 -3796.41 GPRESSURE: 2813 -4256.2 -29.9024 -120.14 -32.7289 -4415.8 1.64574 -118.448 7.64342 -3799.3 ENERGY: 2813 3204.2356 4043.2955 5598.6772 13.0435 -110802.6734 4874.7217 0.0000 0.0000 0.0000 -93068.6999 0.0000 -93068.6999 -93068.6999 0.0000 -4154.3212 -4157.1027 369451.9076 -4154.3212 -4157.1027 LINE MINIMIZER BRACKET: DX 0.000613773 1.22755e-06 DU -0.891554 0.00356517 DUDX -3136.14 -5.45126 0.807853 LINE MINIMIZER REDUCING GRADIENT FROM 5941.65 TO 5.94165 PRESSURE: 2814 -4259.42 -30.2545 -121.596 -30.2545 -4416.24 2.4946 -121.596 2.4946 -3799.96 GPRESSURE: 2814 -4260.05 -28.5159 -119.737 -31.9909 -4417.41 2.46313 -117.808 7.87329 -3801.32 ENERGY: 2814 3204.7980 4042.4375 5598.5481 12.9984 -110805.4903 4875.3812 0.0000 0.0000 0.0000 -93071.3272 0.0000 -93071.3272 -93071.3272 0.0000 -4158.5407 -4159.5896 369451.9076 -4158.5407 -4159.5896 PRESSURE: 2815 -4265.38 -30.3192 -122.091 -30.3192 -4420.64 3.69622 -122.091 3.69622 -3804.23 GPRESSURE: 2815 -4263.89 -27.0848 -119.278 -31.2154 -4419.07 3.29131 -117.106 8.11401 -3803.47 ENERGY: 2815 3206.6961 4042.0198 5598.4353 12.9718 -110808.3541 4876.1644 0.0000 0.0000 0.0000 -93072.0667 0.0000 -93072.0667 -93072.0667 0.0000 -4163.4157 -4162.1462 369451.9076 -4163.4157 -4162.1462 PRESSURE: 2816 -4279.23 -30.4846 -123.177 -30.4846 -4431.17 6.12548 -123.177 6.12548 -3814.47 GPRESSURE: 2816 -4271.71 -24.2698 -118.269 -29.7225 -4422.48 4.9614 -115.612 8.62447 -3807.67 ENERGY: 2816 3214.4996 4042.5053 5598.2583 12.9740 -110814.0500 4878.0998 0.0000 0.0000 0.0000 -93067.7130 0.0000 -93067.7130 -93067.7130 0.0000 -4174.9553 -4167.2884 369451.9076 -4174.9553 -4167.2884 LINE MINIMIZER BRACKET: DX 0.000599848 0.0011997 DU -0.739476 4.35371 DUDX -2757.05 425.899 6794.52 PRESSURE: 2817 -4264.58 -30.3096 -122.041 -30.3096 -4420.05 3.55384 -122.041 3.55384 -3803.67 GPRESSURE: 2817 -4263.4 -27.2667 -119.354 -31.3127 -4418.87 3.19736 -117.213 8.09494 -3803.21 ENERGY: 2817 3206.3777 4042.0488 5598.4488 12.9742 -110807.9967 4876.0570 0.0000 0.0000 0.0000 -93072.0902 0.0000 -93072.0902 -93072.0902 0.0000 -4162.7667 -4161.8276 369451.9076 -4162.7667 -4161.8276 LINE MINIMIZER BRACKET: DX 0.000522836 7.70119e-05 DU -0.763016 0.0235401 DUDX -2757.05 17.2645 425.899 PRESSURE: 2818 -4264.06 -30.3033 -121.996 -30.3033 -4419.62 3.4475 -121.996 3.4475 -3803.27 GPRESSURE: 2818 -4263.08 -27.3904 -119.394 -31.3806 -4418.69 3.12348 -117.273 8.07264 -3803.02 ENERGY: 2818 3206.1741 4042.0726 5598.4582 12.9760 -110807.7417 4875.9852 0.0000 0.0000 0.0000 -93072.0757 0.0000 -93072.0757 -93072.0757 0.0000 -4162.3188 -4161.5989 369451.9076 -4162.3188 -4161.5989 LINE MINIMIZER BRACKET: DX 5.22836e-05 7.70119e-05 DU -0.0145078 0.0235401 DUDX -260.191 17.2645 425.899 PRESSURE: 2819 -4264.53 -30.3083 -122.036 -30.3083 -4420.01 3.54147 -122.036 3.54147 -3803.63 GPRESSURE: 2819 -4263.37 -27.2786 -119.358 -31.319 -4418.85 3.18823 -117.219 8.09101 -3803.19 ENERGY: 2819 3206.3569 4042.0510 5598.4498 12.9744 -110807.9720 4876.0497 0.0000 0.0000 0.0000 -93072.0903 0.0000 -93072.0903 -93072.0903 0.0000 -4162.7226 -4161.8056 369451.9076 -4162.7226 -4161.8056 LINE MINIMIZER BRACKET: DX 4.70553e-05 5.22836e-06 DU -0.0145546 4.68159e-05 DUDX -260.191 -10.4834 17.2645 PRESSURE: 2820 -4264.54 -30.3078 -122.039 -30.3078 -4420.02 3.54537 -122.039 3.54537 -3803.64 GPRESSURE: 2820 -4263.38 -27.2745 -119.359 -31.3164 -4418.86 3.19132 -117.218 8.09257 -3803.2 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2820 3206.3625 4042.0504 5598.4495 12.9743 -110807.9775 4876.0517 0.0000 0.0000 0.0000 -93072.0891 0.0000 -93072.0891 -93072.0891 0.0000 -4162.7332 -4161.8104 369451.9076 -4162.7332 -4161.8104 LINE MINIMIZER BRACKET: DX 4.70553e-05 1.40992e-06 DU -0.0145546 0.00114601 DUDX -260.191 -10.4834 -3.00044 PRESSURE: 2821 -4264.53 -30.3083 -122.036 -30.3083 -4420.01 3.54148 -122.036 3.54148 -3803.63 GPRESSURE: 2821 -4263.37 -27.2786 -119.358 -31.319 -4418.85 3.18824 -117.219 8.09101 -3803.19 ENERGY: 2821 3206.3569 4042.0510 5598.4498 12.9744 -110807.9720 4876.0497 0.0000 0.0000 0.0000 -93072.0903 0.0000 -93072.0903 -93072.0903 0.0000 -4162.7226 -4161.8056 369451.9076 -4162.7226 -4161.8056 LINE MINIMIZER REDUCING GRADIENT FROM 5901.63 TO 5.90163 PRESSURE: 2822 -4266.92 -30.9477 -121.191 -30.9477 -4420.68 4.63446 -121.191 4.63446 -3807.25 GPRESSURE: 2822 -4260.38 -26.9769 -119.285 -31.1924 -4416.28 2.62778 -116.928 7.12183 -3802.36 ENERGY: 2822 3207.1860 4042.1486 5598.3256 12.9495 -110811.6815 4876.5539 0.0000 0.0000 0.0000 -93074.5179 0.0000 -93074.5179 -93074.5179 0.0000 -4164.9524 -4159.6722 369451.9076 -4164.9524 -4159.6722 PRESSURE: 2823 -4269.96 -31.5748 -120.438 -31.5748 -4421.93 5.77106 -120.438 5.77106 -3811.59 GPRESSURE: 2823 -4257.48 -26.6514 -119.255 -31.044 -4413.8 2.10599 -116.677 6.18949 -3801.67 ENERGY: 2823 3209.3206 4042.6468 5598.2267 12.9546 -110815.4576 4877.1722 0.0000 0.0000 0.0000 -93075.1368 0.0000 -93075.1368 -93075.1368 0.0000 -4167.8261 -4157.6498 369451.9076 -4167.8261 -4157.6498 PRESSURE: 2824 -4277.76 -32.9352 -119.108 -32.9352 -4426.15 8.06892 -119.108 8.06892 -3822.07 GPRESSURE: 2824 -4251.8 -26.0908 -119.208 -30.8494 -4409.03 1.07012 -116.161 4.33605 -3800.46 ENERGY: 2824 3217.5218 4044.8441 5598.1053 13.0542 -110823.0347 4878.7503 0.0000 0.0000 0.0000 -93070.7591 0.0000 -93070.7591 -93070.7591 0.0000 -4175.3248 -4153.7604 369451.9076 -4175.3248 -4153.7604 LINE MINIMIZER BRACKET: DX 0.000575147 0.00115029 DU -0.61885 4.3777 DUDX -2680.5 546.133 7023.53 PRESSURE: 2825 -4269.4 -31.4648 -120.562 -31.4648 -4421.68 5.56401 -120.562 5.56401 -3810.83 GPRESSURE: 2825 -4257.96 -26.7027 -119.262 -31.0654 -4414.21 2.17859 -116.72 6.32917 -3801.8 ENERGY: 2825 3208.8698 4042.5349 5598.2415 12.9516 -110814.8236 4877.0601 0.0000 0.0000 0.0000 -93075.1657 0.0000 -93075.1657 -93075.1657 0.0000 -4167.3038 -4157.9893 369451.9076 -4167.3038 -4157.9893 LINE MINIMIZER BRACKET: DX 0.000478327 9.68198e-05 DU -0.647772 0.0289222 DUDX -2680.5 2.51231 546.133 LINE MINIMIZER REDUCING GRADIENT FROM 6203.45 TO 6.20345 PRESSURE: 2826 -4270.57 -29.6087 -121.607 -29.6087 -4420.43 5.74558 -121.607 5.74558 -3806.46 GPRESSURE: 2826 -4260.14 -25.7972 -119.607 -29.3466 -4413.42 2.80039 -117.508 5.31976 -3798.33 ENERGY: 2826 3207.6930 4042.7845 5598.1969 12.9513 -110816.8185 4877.5272 0.0000 0.0000 0.0000 -93077.6656 0.0000 -93077.6656 -93077.6656 0.0000 -4165.8188 -4157.2940 369451.9076 -4165.8188 -4157.2940 PRESSURE: 2827 -4272.29 -27.7338 -122.714 -27.7338 -4419.75 5.88982 -122.714 5.88982 -3802.69 GPRESSURE: 2827 -4262.34 -24.8823 -119.959 -27.6186 -4412.69 3.3804 -118.296 4.26591 -3794.89 ENERGY: 2827 3207.6861 4043.4469 5598.1806 12.9606 -110818.8287 4878.1048 0.0000 0.0000 0.0000 -93078.4497 0.0000 -93078.4497 -93078.4497 0.0000 -4164.9092 -4156.6390 369451.9076 -4164.9092 -4156.6390 PRESSURE: 2828 -4277.48 -23.9687 -125.036 -23.9687 -4419.69 6.24488 -125.036 6.24488 -3796.95 GPRESSURE: 2828 -4266.89 -23.0509 -120.615 -24.173 -4411.08 4.57569 -119.803 2.19184 -3788.08 ENERGY: 2828 3211.1975 4046.0105 5598.2330 13.0085 -110822.7894 4879.5930 0.0000 0.0000 0.0000 -93074.7469 0.0000 -93074.7469 -93074.7469 0.0000 -4164.7075 -4155.3518 369451.9076 -4164.7075 -4155.3518 LINE MINIMIZER BRACKET: DX 0.000540175 0.00108035 DU -0.784115 3.70279 DUDX -3034.73 141.366 6525.18 PRESSURE: 2829 -4272.11 -27.9151 -122.606 -27.9151 -4419.81 5.88637 -122.606 5.88637 -3803.05 GPRESSURE: 2829 -4262.14 -24.9675 -119.929 -27.7841 -4412.78 3.33438 -118.223 4.38297 -3795.24 ENERGY: 2829 3207.6340 4043.3621 5598.1809 12.9593 -110818.6407 4878.0421 0.0000 0.0000 0.0000 -93078.4623 0.0000 -93078.4623 -93078.4623 0.0000 -4164.9886 -4156.7174 369451.9076 -4164.9886 -4156.7174 LINE MINIMIZER BRACKET: DX 0.000486157 5.40175e-05 DU -0.796733 0.0126184 DUDX -3034.73 -176.644 141.366 PRESSURE: 2830 -4272.14 -27.8768 -122.626 -27.8768 -4419.8 5.88494 -122.626 5.88494 -3802.96 GPRESSURE: 2830 -4262.17 -24.9502 -119.932 -27.7498 -4412.76 3.34121 -118.235 4.35593 -3795.16 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2830 3207.6443 4043.3800 5598.1808 12.9596 -110818.6794 4878.0555 0.0000 0.0000 0.0000 -93078.4593 0.0000 -93078.4593 -93078.4593 0.0000 -4164.9691 -4156.6982 369451.9076 -4164.9691 -4156.6982 LINE MINIMIZER BRACKET: DX 0.000486157 1.16296e-05 DU -0.796733 0.00303744 DUDX -3034.73 -176.644 -108.201 PRESSURE: 2831 -4272.11 -27.9151 -122.606 -27.9151 -4419.81 5.88637 -122.606 5.88637 -3803.05 GPRESSURE: 2831 -4262.14 -24.9675 -119.929 -27.7841 -4412.78 3.33438 -118.223 4.38298 -3795.24 ENERGY: 2831 3207.6340 4043.3621 5598.1809 12.9593 -110818.6407 4878.0421 0.0000 0.0000 0.0000 -93078.4623 0.0000 -93078.4623 -93078.4623 0.0000 -4164.9886 -4156.7174 369451.9076 -4164.9886 -4156.7174 LINE MINIMIZER REDUCING GRADIENT FROM 5054.46 TO 5.05446 PRESSURE: 2832 -4263.4 -28.5184 -122.052 -28.5184 -4414.68 5.43969 -122.052 5.43969 -3798.23 GPRESSURE: 2832 -4259.79 -26.9656 -118.578 -28.3342 -4411.62 4.97097 -117.698 4.83167 -3794.52 ENERGY: 2832 3205.7660 4043.3138 5598.1232 12.9247 -110819.5009 4878.6953 0.0000 0.0000 0.0000 -93080.6779 0.0000 -93080.6779 -93080.6779 0.0000 -4158.7738 -4155.3108 369451.9076 -4158.7738 -4155.3108 PRESSURE: 2833 -4255.2 -29.0851 -121.517 -29.0851 -4410.07 4.93733 -121.517 4.93733 -3793.83 GPRESSURE: 2833 -4257.5 -28.9202 -117.205 -28.8421 -4410.58 6.55047 -117.148 5.22773 -3793.8 ENERGY: 2833 3204.7752 4043.5968 5598.0878 12.9037 -110820.3909 4879.4317 0.0000 0.0000 0.0000 -93081.5956 0.0000 -93081.5956 -93081.5956 0.0000 -4153.0332 -4153.9609 369451.9076 -4153.0332 -4153.9609 PRESSURE: 2834 -4240.13 -30.2048 -120.395 -30.2048 -4402.24 3.73514 -120.395 3.73514 -3786.53 GPRESSURE: 2834 -4252.92 -32.7954 -114.274 -29.8303 -4408.7 9.50742 -115.849 5.82373 -3792.64 ENERGY: 2834 3205.4240 4045.1574 5598.0854 12.9024 -110822.2553 4881.1561 0.0000 0.0000 0.0000 -93079.5300 0.0000 -93079.5300 -93079.5300 0.0000 -4142.9692 -4151.4200 369451.9076 -4142.9692 -4151.4200 LINE MINIMIZER BRACKET: DX 0.000582922 0.00116584 DU -0.917662 2.06556 DUDX -2785.84 -516.208 4030.02 PRESSURE: 2835 -4253.41 -29.1834 -121.399 -29.1834 -4409.07 4.81054 -121.399 4.81054 -3792.94 GPRESSURE: 2835 -4256.98 -29.3305 -116.895 -28.927 -4410.33 6.89277 -117.018 5.30424 -3793.69 ENERGY: 2835 3204.6729 4043.7065 5598.0830 12.9008 -110820.5978 4879.6094 0.0000 0.0000 0.0000 -93081.6252 0.0000 -93081.6252 -93081.6252 0.0000 -4151.8057 -4153.6653 369451.9076 -4151.8057 -4153.6653 LINE MINIMIZER BRACKET: DX 0.00013152 0.00103432 DU -0.0296063 2.09517 DUDX -516.208 -3.95024 4030.02 LINE MINIMIZER REDUCING GRADIENT FROM 5534.07 TO 5.53407 PRESSURE: 2836 -4255.2 -29.2198 -119.791 -29.2198 -4407.03 4.64644 -119.791 4.64644 -3790.56 GPRESSURE: 2836 -4259.14 -30.9778 -117.886 -29.8639 -4411.43 6.80969 -118.57 5.61504 -3792.89 ENERGY: 2836 3204.3096 4044.3096 5598.0197 12.9043 -110823.8541 4880.5177 0.0000 0.0000 0.0000 -93083.7932 0.0000 -93083.7932 -93083.7932 0.0000 -4150.9296 -4154.4877 369451.9076 -4150.9296 -4154.4877 PRESSURE: 2837 -4257.6 -29.2902 -118.203 -29.2902 -4405.45 4.40833 -118.203 4.40833 -3788.71 GPRESSURE: 2837 -4261.46 -32.6526 -118.865 -30.8237 -4412.55 6.6595 -120.1 5.86203 -3792.18 ENERGY: 2837 3204.8768 4045.2680 5597.9758 12.9350 -110827.1704 4881.5125 0.0000 0.0000 0.0000 -93084.6023 0.0000 -93084.6023 -93084.6023 0.0000 -4150.5864 -4155.3998 369451.9076 -4150.5864 -4155.3998 PRESSURE: 2838 -4263.79 -29.5757 -115.149 -29.5757 -4403.52 3.9681 -115.149 3.9681 -3786.35 GPRESSURE: 2838 -4266.13 -36.1303 -120.838 -32.8631 -4414.77 6.40184 -123.154 6.41139 -3790.77 ENERGY: 2838 3208.8115 4048.2493 5597.9459 13.0776 -110833.7156 4883.7642 0.0000 0.0000 0.0000 -93081.8671 0.0000 -93081.8671 -93081.8671 0.0000 -4151.2192 -4157.2234 369451.9076 -4151.2192 -4157.2234 LINE MINIMIZER BRACKET: DX 0.000522359 0.00104472 DU -0.809134 2.73518 DUDX -2824.34 -110.659 5335.43 PRESSURE: 2839 -4258.13 -29.3057 -117.886 -29.3057 -4405.19 4.39705 -117.886 4.39705 -3788.36 GPRESSURE: 2839 -4261.92 -32.9886 -119.057 -31.0142 -4412.78 6.66703 -120.401 5.94856 -3792.01 ENERGY: 2839 3205.1021 4045.5022 5597.9693 12.9444 -110827.8192 4881.7219 0.0000 0.0000 0.0000 -93084.5793 0.0000 -93084.5793 -93084.5793 0.0000 -4150.5592 -4155.5711 369451.9076 -4150.5592 -4155.5711 LINE MINIMIZER BRACKET: DX 0.000522359 0.000104472 DU -0.809134 0.0229938 DUDX -2824.34 -110.659 432.752 PRESSURE: 2840 -4257.69 -29.2877 -118.15 -29.2877 -4405.39 4.4123 -118.15 4.4123 -3788.65 GPRESSURE: 2840 -4261.54 -32.7039 -118.897 -30.8508 -4412.58 6.66628 -120.151 5.8818 -3792.16 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2840 3204.9119 4045.3062 5597.9746 12.9365 -110827.2760 4881.5473 0.0000 0.0000 0.0000 -93084.5995 0.0000 -93084.5995 -93084.5995 0.0000 -4150.5775 -4155.4251 369451.9076 -4150.5775 -4155.4251 LINE MINIMIZER BRACKET: DX 0.000522359 1.74763e-05 DU -0.809134 0.00278707 DUDX -2824.34 -110.659 -19.8079 PRESSURE: 2841 -4257.6 -29.2902 -118.203 -29.2902 -4405.45 4.40832 -118.203 4.40832 -3788.71 GPRESSURE: 2841 -4261.46 -32.6526 -118.865 -30.8237 -4412.55 6.65951 -120.1 5.86203 -3792.18 ENERGY: 2841 3204.8768 4045.2680 5597.9758 12.9350 -110827.1703 4881.5125 0.0000 0.0000 0.0000 -93084.6023 0.0000 -93084.6023 -93084.6023 0.0000 -4150.5864 -4155.3998 369451.9076 -4150.5864 -4155.3998 LINE MINIMIZER REDUCING GRADIENT FROM 4782.7 TO 4.7827 PRESSURE: 2842 -4261.27 -27.2514 -117.804 -27.2514 -4408.73 2.15071 -117.804 2.15071 -3788.68 GPRESSURE: 2842 -4262.02 -29.7417 -119.146 -28.0345 -4412.52 6.33198 -120.515 5.17387 -3791.98 ENERGY: 2842 3205.4435 4045.9411 5597.9342 12.9480 -110831.2308 4882.2854 0.0000 0.0000 0.0000 -93086.6787 0.0000 -93086.6787 -93086.6787 0.0000 -4152.8964 -4155.5062 369451.9076 -4152.8964 -4155.5062 PRESSURE: 2843 -4265.25 -25.3152 -117.421 -25.3152 -4412.36 -0.139882 -117.421 -0.139882 -3789.09 GPRESSURE: 2843 -4262.51 -26.9255 -119.407 -25.3446 -4412.48 5.95731 -120.911 4.44314 -3791.83 ENERGY: 2843 3206.7457 4046.9301 5597.9012 12.9680 -110835.2668 4883.1279 0.0000 0.0000 0.0000 -93087.5939 0.0000 -93087.5939 -93087.5939 0.0000 -4155.5674 -4155.6069 369451.9076 -4155.5674 -4155.6069 PRESSURE: 2844 -4274.51 -21.4201 -116.743 -21.4201 -4420.74 -4.74947 -116.743 -4.74947 -3790.96 GPRESSURE: 2844 -4263.7 -21.2519 -119.911 -19.923 -4412.47 5.13613 -121.661 2.92507 -3791.45 ENERGY: 2844 3211.5626 4049.8570 5597.8614 13.0292 -110843.3351 4885.0232 0.0000 0.0000 0.0000 -93086.0018 0.0000 -93086.0018 -93086.0018 0.0000 -4162.0667 -4155.8731 369451.9076 -4162.0667 -4155.8731 LINE MINIMIZER BRACKET: DX 0.000550187 0.00110037 DU -0.915131 1.5921 DUDX -2719.85 -653.007 3495.33 PRESSURE: 2845 -4266.61 -24.6995 -117.307 -24.6995 -4413.56 -0.820001 -117.307 -0.820001 -3789.27 GPRESSURE: 2845 -4262.72 -26.0334 -119.486 -24.492 -4412.47 5.86737 -121.029 4.24622 -3791.75 ENERGY: 2845 3207.3008 4047.3021 5597.8928 12.9757 -110836.5239 4883.4042 0.0000 0.0000 0.0000 -93087.6484 0.0000 -93087.6484 -93087.6484 0.0000 -4156.4790 -4155.6455 369451.9076 -4156.4790 -4155.6455 LINE MINIMIZER BRACKET: DX 0.000171093 0.000929281 DU -0.0545541 1.64666 DUDX -653.007 -9.44302 3495.33 PRESSURE: 2846 -4267.35 -24.3684 -117.24 -24.3684 -4414.25 -1.23008 -117.24 -1.23008 -3789.41 GPRESSURE: 2846 -4262.81 -25.552 -119.524 -24.0324 -4412.49 5.77984 -121.087 4.09824 -3791.74 ENERGY: 2846 3207.6321 4047.5169 5597.8885 12.9801 -110837.2184 4883.5570 0.0000 0.0000 0.0000 -93087.6436 0.0000 -93087.6436 -93087.6436 0.0000 -4157.0021 -4155.6793 369451.9076 -4157.0021 -4155.6793 LINE MINIMIZER BRACKET: DX 0.000171093 9.29281e-05 DU -0.0545541 0.00477759 DUDX -653.007 -9.44302 340.37 PRESSURE: 2847 -4266.68 -24.6696 -117.299 -24.6696 -4413.62 -0.861802 -117.299 -0.861802 -3789.28 GPRESSURE: 2847 -4262.72 -25.9887 -119.488 -24.4491 -4412.46 5.85738 -121.033 4.23083 -3791.75 ENERGY: 2847 3207.3330 4047.3232 5597.8923 12.9761 -110836.5894 4883.4194 0.0000 0.0000 0.0000 -93087.6455 0.0000 -93087.6455 -93087.6455 0.0000 -4156.5266 -4155.6445 369451.9076 -4156.5266 -4155.6445 LINE MINIMIZER BRACKET: DX 0.000171093 9.29281e-06 DU -0.0545541 0.00295399 DUDX -653.007 -9.44302 25.5246 PRESSURE: 2848 -4266.62 -24.6962 -117.306 -24.6962 -4413.56 -0.823898 -117.306 -0.823898 -3789.27 GPRESSURE: 2848 -4262.72 -26.0286 -119.486 -24.4873 -4412.47 5.86669 -121.029 4.24495 -3791.75 ENERGY: 2848 3207.3040 4047.3042 5597.8927 12.9757 -110836.5307 4883.4057 0.0000 0.0000 0.0000 -93087.6484 0.0000 -93087.6484 -93087.6484 0.0000 -4156.4841 -4155.6458 369451.9076 -4156.4841 -4155.6458 LINE MINIMIZER BRACKET: DX 9.29281e-07 8.36353e-06 DU -2.30368e-05 0.00297702 DUDX -9.44302 -5.94596 25.5246 PRESSURE: 2849 -4266.62 -24.6959 -117.306 -24.6959 -4413.56 -0.828029 -117.306 -0.828029 -3789.27 GPRESSURE: 2849 -4262.71 -26.027 -119.487 -24.486 -4412.46 5.86522 -121.03 4.24315 -3791.75 ENERGY: 2849 3207.3069 4047.3061 5597.8927 12.9758 -110836.5333 4883.4071 0.0000 0.0000 0.0000 -93087.6449 0.0000 -93087.6449 -93087.6449 0.0000 -4156.4849 -4155.6421 369451.9076 -4156.4849 -4155.6421 LINE MINIMIZER BRACKET: DX 9.29281e-07 8.36353e-07 DU -2.30368e-05 0.00357696 DUDX -9.44302 -5.94596 -2.79821 PRESSURE: 2850 -4266.62 -24.6962 -117.306 -24.6962 -4413.56 -0.823896 -117.306 -0.823896 -3789.27 GPRESSURE: 2850 -4262.72 -26.0286 -119.486 -24.4873 -4412.47 5.86669 -121.029 4.24495 -3791.75 TIMING: 2850 CPU: 32.3175, 0.0109257/step Wall: 32.3175, 0.0109257/step, 0.00349016 hours remaining, 3774.484375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2850 3207.3040 4047.3042 5597.8927 12.9757 -110836.5307 4883.4057 0.0000 0.0000 0.0000 -93087.6484 0.0000 -93087.6484 -93087.6484 0.0000 -4156.4841 -4155.6458 369451.9076 -4156.4841 -4155.6458 LINE MINIMIZER REDUCING GRADIENT FROM 6116.79 TO 6.11679 PRESSURE: 2851 -4264.31 -26.744 -116.788 -26.744 -4415.1 -0.545769 -116.788 -0.545769 -3793 GPRESSURE: 2851 -4261.81 -28.7196 -118.19 -27.0229 -4412.89 6.26728 -120.376 4.2113 -3795.76 ENERGY: 2851 3207.1050 4047.1836 5597.8117 12.9650 -110839.2707 4884.3433 0.0000 0.0000 0.0000 -93089.8621 0.0000 -93089.8621 -93089.8621 0.0000 -4157.4733 -4156.8212 369451.9076 -4157.4733 -4156.8212 PRESSURE: 2852 -4262.43 -28.8333 -116.277 -28.8333 -4417.06 -0.248813 -116.277 -0.248813 -3797.24 GPRESSURE: 2852 -4260.87 -31.4441 -116.867 -29.5897 -4413.3 6.67684 -119.686 4.18422 -3799.84 ENERGY: 2852 3207.7372 4047.3776 5597.7478 12.9613 -110841.9933 4885.3647 0.0000 0.0000 0.0000 -93090.8048 0.0000 -93090.8048 -93090.8048 0.0000 -4158.9116 -4158.0035 369451.9076 -4158.9116 -4158.0035 PRESSURE: 2853 -4260.14 -33.0862 -115.402 -33.0862 -4422.51 0.291216 -115.402 0.291216 -3807.18 GPRESSURE: 2853 -4259.12 -36.9268 -114.252 -34.7749 -4414.39 7.39607 -118.333 4.04772 -3808.12 ENERGY: 2853 3211.4965 4048.7084 5597.6715 12.9745 -110847.5206 4887.6612 0.0000 0.0000 0.0000 -93089.0086 0.0000 -93089.0086 -93089.0086 0.0000 -4163.2762 -4160.5451 369451.9076 -4163.2762 -4160.5451 LINE MINIMIZER BRACKET: DX 0.000464254 0.000928509 DU -0.942662 1.79622 DUDX -3416.59 -714.859 4698.77 PRESSURE: 2854 -4262.04 -29.3919 -116.138 -29.3919 -4417.71 -0.154478 -116.138 -0.154478 -3798.48 GPRESSURE: 2854 -4260.66 -32.1725 -116.501 -30.2775 -4413.46 6.79818 -119.494 4.18964 -3800.96 ENERGY: 2854 3208.0501 4047.4839 5597.7335 12.9614 -110842.7574 4885.6547 0.0000 0.0000 0.0000 -93090.8738 0.0000 -93090.8738 -93090.8738 0.0000 -4159.4106 -4158.3592 369451.9076 -4159.4106 -4158.3592 LINE MINIMIZER BRACKET: DX 0.000125266 0.000803243 DU -0.0690017 1.86522 DUDX -714.859 14.5154 4698.77 PRESSURE: 2855 -4262.07 -29.3366 -116.156 -29.3366 -4417.64 -0.159352 -116.156 -0.159352 -3798.36 GPRESSURE: 2855 -4260.67 -32.1008 -116.542 -30.2092 -4413.44 6.79024 -119.518 4.19344 -3800.85 ENERGY: 2855 3208.0161 4047.4722 5597.7348 12.9614 -110842.6805 4885.6254 0.0000 0.0000 0.0000 -93090.8706 0.0000 -93090.8706 -93090.8706 0.0000 -4159.3588 -4158.3233 369451.9076 -4159.3588 -4158.3233 LINE MINIMIZER BRACKET: DX 1.25266e-05 0.000803243 DU -0.00321804 1.86522 DUDX -58.4483 14.5154 4698.77 PRESSURE: 2856 -4262.04 -29.3863 -116.139 -29.3863 -4417.71 -0.155129 -116.139 -0.155129 -3798.47 GPRESSURE: 2856 -4260.66 -32.1652 -116.505 -30.2706 -4413.46 6.79726 -119.496 4.18989 -3800.95 ENERGY: 2856 3208.0467 4047.4827 5597.7336 12.9614 -110842.7501 4885.6518 0.0000 0.0000 0.0000 -93090.8740 0.0000 -93090.8740 -93090.8740 0.0000 -4159.4058 -4158.3561 369451.9076 -4159.4058 -4158.3561 LINE MINIMIZER BRACKET: DX 1.12739e-05 1.25266e-06 DU -0.00338482 0.000166781 DUDX -58.4483 7.22046 14.5154 PRESSURE: 2857 -4262.04 -29.3825 -116.14 -29.3825 -4417.7 -0.154276 -116.14 -0.154276 -3798.46 GPRESSURE: 2857 -4260.66 -32.1601 -116.507 -30.2657 -4413.46 6.79797 -119.497 4.19135 -3800.94 ENERGY: 2857 3208.0436 4047.4816 5597.7337 12.9614 -110842.7428 4885.6491 0.0000 0.0000 0.0000 -93090.8733 0.0000 -93090.8733 -93090.8733 0.0000 -4159.4008 -4158.3524 369451.9076 -4159.4008 -4158.3524 LINE MINIMIZER BRACKET: DX 1.12739e-06 1.25266e-06 DU -0.000640954 0.000166781 DUDX 0.653016 7.22046 14.5154 PRESSURE: 2858 -4262.04 -29.3863 -116.139 -29.3863 -4417.71 -0.155129 -116.139 -0.155129 -3798.47 GPRESSURE: 2858 -4260.66 -32.1652 -116.505 -30.2706 -4413.46 6.79726 -119.496 4.18989 -3800.95 ENERGY: 2858 3208.0467 4047.4827 5597.7336 12.9614 -110842.7501 4885.6518 0.0000 0.0000 0.0000 -93090.8740 0.0000 -93090.8740 -93090.8740 0.0000 -4159.4058 -4158.3561 369451.9076 -4159.4058 -4158.3561 LINE MINIMIZER REDUCING GRADIENT FROM 5696.32 TO 5.69632 PRESSURE: 2859 -4258.65 -27.4222 -116.529 -27.4222 -4416.33 0.494343 -116.529 0.494343 -3793.82 GPRESSURE: 2859 -4260.41 -30.2605 -116.695 -28.4095 -4414.63 6.22528 -120.149 3.77338 -3797.46 ENERGY: 2859 3206.5180 4046.7206 5597.6425 12.9294 -110843.1276 4886.2794 0.0000 0.0000 0.0000 -93093.0378 0.0000 -93093.0378 -93093.0378 0.0000 -4156.2675 -4157.4981 369451.9076 -4156.2675 -4157.4981 PRESSURE: 2860 -4255.67 -25.4459 -116.862 -25.4459 -4415.29 1.2202 -116.862 1.2202 -3789.59 GPRESSURE: 2860 -4260.16 -28.343 -116.798 -26.5304 -4415.72 5.72316 -120.723 3.43414 -3793.97 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2860 3205.7374 4046.2281 5597.5810 12.9146 -110843.4560 4886.9783 0.0000 0.0000 0.0000 -93094.0166 0.0000 -93094.0166 -93094.0166 0.0000 -4153.5197 -4156.6159 369451.9076 -4153.5197 -4156.6159 PRESSURE: 2861 -4250.95 -21.5248 -117.461 -21.5248 -4414.66 2.56754 -117.461 2.56754 -3782.46 GPRESSURE: 2861 -4259.63 -24.5385 -116.853 -22.8069 -4418.13 4.58502 -121.729 2.61677 -3787.04 ENERGY: 2861 3206.4212 4046.0519 5597.5452 12.9363 -110844.1188 4888.5915 0.0000 0.0000 0.0000 -93092.5726 0.0000 -93092.5726 -93092.5726 0.0000 -4149.3571 -4154.9325 369451.9076 -4149.3571 -4154.9325 LINE MINIMIZER BRACKET: DX 0.000474887 0.000949774 DU -0.978845 1.44403 DUDX -3310.29 -924.269 3852.61 PRESSURE: 2862 -4254.65 -24.704 -116.971 -24.704 -4415.04 1.46099 -116.971 1.46099 -3788.11 GPRESSURE: 2862 -4260.05 -27.6248 -116.812 -25.8253 -4416.17 5.50054 -120.915 3.26703 -3792.66 ENERGY: 2862 3205.6372 4046.1121 5597.5654 12.9134 -110843.5857 4887.2611 0.0000 0.0000 0.0000 -93094.0964 0.0000 -93094.0964 -93094.0964 0.0000 -4152.6019 -4156.2948 369451.9076 -4152.6019 -4156.2948 LINE MINIMIZER BRACKET: DX 0.000179544 0.00077023 DU -0.0797957 1.52382 DUDX -924.269 -21.8393 3852.61 PRESSURE: 2863 -4254.25 -24.3751 -117.023 -24.3751 -4414.96 1.58213 -117.023 1.58213 -3787.49 GPRESSURE: 2863 -4260.03 -27.3056 -116.822 -25.5131 -4416.37 5.42146 -121.002 3.21256 -3792.09 ENERGY: 2863 3205.6270 4046.0742 5597.5600 12.9137 -110843.6442 4887.3856 0.0000 0.0000 0.0000 -93094.0837 0.0000 -93094.0837 -93094.0837 0.0000 -4152.2305 -4156.1611 369451.9076 -4152.2305 -4156.1611 LINE MINIMIZER BRACKET: DX 0.000179544 7.7023e-05 DU -0.0797957 0.0127269 DUDX -924.269 -21.8393 365.313 PRESSURE: 2864 -4254.6 -24.6654 -116.977 -24.6654 -4415.03 1.47551 -116.977 1.47551 -3788.05 GPRESSURE: 2864 -4260.04 -27.587 -116.814 -25.7885 -4416.19 5.49511 -120.924 3.2638 -3792.61 ENERGY: 2864 3205.6353 4046.1080 5597.5649 12.9134 -110843.5893 4887.2735 0.0000 0.0000 0.0000 -93094.0942 0.0000 -93094.0942 -93094.0942 0.0000 -4152.5619 -4156.2787 369451.9076 -4152.5619 -4156.2787 LINE MINIMIZER BRACKET: DX 0.000179544 7.7023e-06 DU -0.0797957 0.00217433 DUDX -924.269 -21.8393 16.8679 PRESSURE: 2865 -4254.64 -24.6952 -116.97 -24.6952 -4415.04 1.4632 -116.97 1.4632 -3788.11 GPRESSURE: 2865 -4260.04 -27.6161 -116.81 -25.8166 -4416.17 5.50078 -120.914 3.26751 -3792.66 ENERGY: 2865 3205.6370 4046.1117 5597.5654 12.9134 -110843.5816 4887.2624 0.0000 0.0000 0.0000 -93094.0917 0.0000 -93094.0917 -93094.0917 0.0000 -4152.5932 -4156.2886 369451.9076 -4152.5932 -4156.2886 LINE MINIMIZER BRACKET: DX 0.000179544 7.7023e-07 DU -0.0797957 0.00467457 DUDX -924.269 -21.8393 -17.9581 PRESSURE: 2866 -4254.65 -24.704 -116.971 -24.704 -4415.04 1.46099 -116.971 1.46099 -3788.11 GPRESSURE: 2866 -4260.05 -27.6248 -116.812 -25.8253 -4416.17 5.50055 -120.915 3.26703 -3792.66 ENERGY: 2866 3205.6372 4046.1121 5597.5654 12.9134 -110843.5857 4887.2611 0.0000 0.0000 0.0000 -93094.0964 0.0000 -93094.0964 -93094.0964 0.0000 -4152.6019 -4156.2948 369451.9076 -4152.6019 -4156.2948 LINE MINIMIZER REDUCING GRADIENT FROM 4755.06 TO 4.75506 PRESSURE: 2867 -4255.93 -26.9857 -117.029 -26.9857 -4414.56 3.16438 -117.029 3.16438 -3787.76 GPRESSURE: 2867 -4259.77 -28.2495 -116.948 -27.3983 -4415.58 5.76053 -120.82 3.72622 -3789.98 ENERGY: 2867 3205.4748 4045.6750 5597.4835 12.8933 -110845.3817 4887.8606 0.0000 0.0000 0.0000 -93095.9946 0.0000 -93095.9946 -93095.9946 0.0000 -4152.7490 -4155.1091 369451.9076 -4152.7490 -4155.1091 PRESSURE: 2868 -4257.55 -29.3302 -117.087 -29.3302 -4414.24 4.89165 -117.087 4.89165 -3787.74 GPRESSURE: 2868 -4259.47 -28.9329 -117.063 -29.0237 -4414.82 6.04122 -120.703 4.19854 -3787.28 ENERGY: 2868 3205.9935 4045.4885 5597.4132 12.8809 -110847.0951 4888.5129 0.0000 0.0000 0.0000 -93096.8060 0.0000 -93096.8060 -93096.8060 0.0000 -4153.1780 -4153.8578 369451.9076 -4153.1780 -4153.8578 PRESSURE: 2869 -4262.13 -34.0059 -117.293 -34.0059 -4414.86 8.11464 -117.293 8.11464 -3789.02 GPRESSURE: 2869 -4259.19 -30.2572 -117.321 -32.2452 -4413.54 6.34733 -120.502 4.89657 -3782.18 ENERGY: 2869 3209.0745 4045.8668 5597.3078 12.8791 -110850.7077 4889.9762 0.0000 0.0000 0.0000 -93095.6033 0.0000 -93095.6033 -93095.6033 0.0000 -4155.3357 -4151.6344 369451.9076 -4155.3357 -4151.6344 LINE MINIMIZER BRACKET: DX 0.000503201 0.0010064 DU -0.811474 1.20276 DUDX -2761.81 -768.759 3218.55 PRESSURE: 2870 -4258.3 -30.2598 -117.103 -30.2598 -4414.26 5.51989 -117.103 5.51989 -3787.89 GPRESSURE: 2870 -4259.37 -29.2082 -117.095 -29.671 -4414.57 6.10004 -120.644 4.33555 -3786.29 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2870 3206.3821 4045.4837 5597.3889 12.8781 -110847.8009 4888.7826 0.0000 0.0000 0.0000 -93096.8854 0.0000 -93096.8854 -93096.8854 0.0000 -4153.4829 -4153.4131 369451.9076 -4153.4829 -4153.4131 LINE MINIMIZER BRACKET: DX 0.000196979 0.000809423 DU -0.0793943 1.28215 DUDX -768.759 11.4889 3218.55 PRESSURE: 2871 -4258.23 -30.1641 -117.101 -30.1641 -4414.25 5.45946 -117.101 5.45946 -3787.88 GPRESSURE: 2871 -4259.39 -29.1777 -117.092 -29.6029 -4414.6 6.09677 -120.649 4.32424 -3786.4 ENERGY: 2871 3206.3385 4045.4825 5597.3912 12.8784 -110847.7334 4888.7553 0.0000 0.0000 0.0000 -93096.8875 0.0000 -93096.8875 -93096.8875 0.0000 -4153.4532 -4153.4608 369451.9076 -4153.4532 -4153.4608 LINE MINIMIZER BRACKET: DX 0.000177281 1.96979e-05 DU -0.0814734 0.00207915 DUDX -768.759 -66.5686 11.4889 PRESSURE: 2872 -4258.25 -30.1818 -117.103 -30.1818 -4414.26 5.46952 -117.103 5.46952 -3787.89 GPRESSURE: 2872 -4259.39 -29.1827 -117.094 -29.6154 -4414.6 6.09602 -120.65 4.3246 -3786.38 ENERGY: 2872 3206.3469 4045.4827 5597.3908 12.8783 -110847.7516 4888.7606 0.0000 0.0000 0.0000 -93096.8923 0.0000 -93096.8923 -93096.8923 0.0000 -4153.4642 -4153.4568 369451.9076 -4153.4642 -4153.4568 LINE MINIMIZER BRACKET: DX 3.80915e-06 1.58888e-05 DU -0.00483565 0.00691479 DUDX -66.5686 -51.4757 11.4889 PRESSURE: 2873 -4258.25 -30.1891 -117.1 -30.1891 -4414.26 5.47694 -117.1 5.47694 -3787.88 GPRESSURE: 2873 -4259.39 -29.1847 -117.091 -29.6202 -4414.6 6.09867 -120.647 4.32817 -3786.37 ENERGY: 2873 3206.3504 4045.4828 5597.3906 12.8783 -110847.7554 4888.7628 0.0000 0.0000 0.0000 -93096.8906 0.0000 -93096.8906 -93096.8906 0.0000 -4153.4649 -4153.4512 369451.9076 -4153.4649 -4153.4512 LINE MINIMIZER BRACKET: DX 3.80915e-06 1.58888e-06 DU -0.00483565 0.00176542 DUDX -66.5686 -51.4757 -45.1881 PRESSURE: 2874 -4258.25 -30.1818 -117.103 -30.1818 -4414.26 5.46952 -117.103 5.46952 -3787.89 GPRESSURE: 2874 -4259.39 -29.1827 -117.094 -29.6154 -4414.6 6.09601 -120.65 4.3246 -3786.38 ENERGY: 2874 3206.3469 4045.4827 5597.3908 12.8783 -110847.7516 4888.7606 0.0000 0.0000 0.0000 -93096.8923 0.0000 -93096.8923 -93096.8923 0.0000 -4153.4642 -4153.4568 369451.9076 -4153.4642 -4153.4568 LINE MINIMIZER REDUCING GRADIENT FROM 4465.42 TO 4.46542 PRESSURE: 2875 -4263.11 -29.0881 -117.939 -29.0881 -4418.2 6.0179 -117.939 6.0179 -3794.86 GPRESSURE: 2875 -4261.47 -27.7623 -117.148 -28.8276 -4415.64 4.90105 -120.684 4.03419 -3789.86 ENERGY: 2875 3207.4960 4045.2115 5597.2930 12.8715 -110851.1459 4889.5956 0.0000 0.0000 0.0000 -93098.6783 0.0000 -93098.6783 -93098.6783 0.0000 -4158.7248 -4155.6588 369451.9076 -4158.7248 -4155.6588 PRESSURE: 2876 -4268.26 -28.0311 -118.775 -28.0311 -4422.46 6.52339 -118.775 6.52339 -3802.15 GPRESSURE: 2876 -4263.54 -26.3631 -117.185 -28.0603 -4416.7 3.6607 -120.707 3.70455 -3793.36 ENERGY: 2876 3209.3030 4045.1613 5597.2035 12.8742 -110854.5092 4890.4720 0.0000 0.0000 0.0000 -93099.4952 0.0000 -93099.4952 -93099.4952 0.0000 -4164.2912 -4157.8693 369451.9076 -4164.2912 -4157.8693 PRESSURE: 2877 -4279.62 -26.0263 -120.45 -26.0263 -4432 7.66131 -120.45 7.66131 -3817.87 GPRESSURE: 2877 -4267.84 -23.637 -117.221 -26.5956 -4418.96 1.30978 -120.711 3.16639 -3800.64 ENERGY: 2877 3214.8914 4045.7232 5597.0498 12.9080 -110861.2891 4892.3487 0.0000 0.0000 0.0000 -93098.3680 0.0000 -93098.3680 -93098.3680 0.0000 -4176.4948 -4162.4790 369451.9076 -4176.4948 -4162.4790 LINE MINIMIZER BRACKET: DX 0.00049989 0.00099978 DU -0.816848 1.12715 DUDX -2590.42 -715.386 3036.03 PRESSURE: 2878 -4270.36 -27.6407 -119.128 -27.6407 -4424.22 6.76323 -119.128 6.76323 -3805.06 GPRESSURE: 2878 -4264.36 -25.8373 -117.224 -27.7774 -4417.14 3.22325 -120.74 3.6205 -3794.73 ENERGY: 2878 3210.1818 4045.2013 5597.1711 12.8778 -110855.8169 4890.8234 0.0000 0.0000 0.0000 -93099.5616 0.0000 -93099.5616 -93099.5616 0.0000 -4166.5453 -4158.7412 369451.9076 -4166.5453 -4158.7412 LINE MINIMIZER BRACKET: DX 0.000194062 0.000805718 DU -0.0663876 1.19354 DUDX -715.386 12.7303 3036.03 PRESSURE: 2879 -4270.13 -27.6718 -119.094 -27.6718 -4424.05 6.73491 -119.094 6.73491 -3804.78 GPRESSURE: 2879 -4264.26 -25.8823 -117.222 -27.7972 -4417.1 3.26244 -120.738 3.62454 -3794.61 ENERGY: 2879 3210.0894 4045.1958 5597.1743 12.8774 -110855.6890 4890.7880 0.0000 0.0000 0.0000 -93099.5642 0.0000 -93099.5642 -93099.5642 0.0000 -4166.3206 -4158.6564 369451.9076 -4166.3206 -4158.6564 LINE MINIMIZER BRACKET: DX 0.000174656 1.94062e-05 DU -0.0689846 0.00259708 DUDX -715.386 -60.1014 12.7303 PRESSURE: 2880 -4270.16 -27.6696 -119.104 -27.6696 -4424.07 6.74018 -119.104 6.74018 -3804.81 GPRESSURE: 2880 -4264.27 -25.8779 -117.227 -27.7966 -4417.1 3.25729 -120.744 3.62467 -3794.61 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2880 3210.1037 4045.1966 5597.1738 12.8775 -110855.7000 4890.7934 0.0000 0.0000 0.0000 -93099.5550 0.0000 -93099.5550 -93099.5550 0.0000 -4166.3461 -4158.6603 369451.9076 -4166.3461 -4158.6603 LINE MINIMIZER BRACKET: DX 0.000174656 3.00713e-06 DU -0.0689846 0.00915566 DUDX -715.386 -60.1014 -48.8127 PRESSURE: 2881 -4270.13 -27.6718 -119.094 -27.6718 -4424.05 6.73491 -119.094 6.73491 -3804.78 GPRESSURE: 2881 -4264.26 -25.8823 -117.222 -27.7973 -4417.1 3.26244 -120.738 3.62454 -3794.61 ENERGY: 2881 3210.0894 4045.1958 5597.1743 12.8774 -110855.6890 4890.7880 0.0000 0.0000 0.0000 -93099.5642 0.0000 -93099.5642 -93099.5642 0.0000 -4166.3206 -4158.6564 369451.9076 -4166.3206 -4158.6564 LINE MINIMIZER REDUCING GRADIENT FROM 5889.7 TO 5.8897 PRESSURE: 2882 -4269.31 -26.8041 -119.034 -26.8041 -4423.03 6.07492 -119.034 6.07492 -3802.52 GPRESSURE: 2882 -4263.8 -25.5163 -116.483 -27.8041 -4414.81 2.53261 -119.733 3.47458 -3791.7 ENERGY: 2882 3210.1270 4044.7243 5597.0823 12.8786 -110858.0025 4891.6002 0.0000 0.0000 0.0000 -93101.5900 0.0000 -93101.5900 -93101.5900 0.0000 -4164.9522 -4156.7733 369451.9076 -4164.9522 -4156.7733 PRESSURE: 2883 -4268.8 -25.9058 -119.013 -25.9058 -4422.43 5.42762 -119.013 5.42762 -3800.58 GPRESSURE: 2883 -4263.29 -25.1018 -115.761 -27.7661 -4412.56 1.81727 -118.751 3.34131 -3788.75 ENERGY: 2883 3210.8740 4044.4976 5597.0044 12.8940 -110860.2478 4892.4615 0.0000 0.0000 0.0000 -93102.5163 0.0000 -93102.5163 -93102.5163 0.0000 -4163.9359 -4154.8651 369451.9076 -4163.9359 -4154.8651 PRESSURE: 2884 -4269.13 -24.1382 -119.15 -24.1382 -4422.41 4.06653 -119.15 4.06653 -3798.12 GPRESSURE: 2884 -4262.47 -24.2355 -114.443 -27.6449 -4408.12 0.338952 -116.913 3.01631 -3783.13 ENERGY: 2884 3214.4995 4044.7785 5596.8905 12.9672 -110864.7814 4894.3310 0.0000 0.0000 0.0000 -93101.3148 0.0000 -93101.3148 -93101.3148 0.0000 -4163.2188 -4151.2399 369451.9076 -4163.2188 -4151.2399 LINE MINIMIZER BRACKET: DX 0.000424338 0.000848676 DU -0.926275 1.20153 DUDX -3454.8 -1018.15 3862.4 PRESSURE: 2885 -4268.73 -25.5208 -119.029 -25.5208 -4422.28 5.14519 -119.029 5.14519 -3799.93 GPRESSURE: 2885 -4263.1 -24.9123 -115.479 -27.7297 -4411.61 1.50649 -118.36 3.27331 -3787.56 ENERGY: 2885 3211.3971 4044.4754 5596.9759 12.9046 -110861.1953 4892.8363 0.0000 0.0000 0.0000 -93102.6059 0.0000 -93102.6059 -93102.6059 0.0000 -4163.6451 -4154.0897 369451.9076 -4163.6451 -4154.0897 LINE MINIMIZER BRACKET: DX 0.000177507 0.000671169 DU -0.0896424 1.29118 DUDX -1018.15 1.78362 3862.4 LINE MINIMIZER REDUCING GRADIENT FROM 5411.99 TO 5.41199 PRESSURE: 2886 -4263.02 -25.616 -119.152 -25.616 -4416.43 5.91511 -119.152 5.91511 -3796.71 GPRESSURE: 2886 -4261.27 -26.191 -116.164 -28.9933 -4410.17 2.55092 -118.682 4.40496 -3787.24 ENERGY: 2886 3209.4281 4044.2428 5596.8942 12.9254 -110861.2876 4893.2454 0.0000 0.0000 0.0000 -93104.5517 0.0000 -93104.5517 -93104.5517 0.0000 -4158.7212 -4152.8945 369451.9076 -4158.7212 -4152.8945 PRESSURE: 2887 -4257.6 -25.8175 -119.284 -25.8175 -4410.94 6.66986 -119.284 6.66986 -3793.85 GPRESSURE: 2887 -4259.37 -27.5617 -116.848 -30.3577 -4408.72 3.58484 -119.004 5.53273 -3786.92 ENERGY: 2887 3208.0346 4044.2375 5596.8255 12.9504 -110861.3215 4893.6963 0.0000 0.0000 0.0000 -93105.5771 0.0000 -93105.5771 -93105.5771 0.0000 -4154.1302 -4151.6736 369451.9076 -4154.1302 -4151.6736 PRESSURE: 2888 -4248.08 -26.1429 -119.532 -26.1429 -4401.11 8.11353 -119.532 8.11353 -3789.35 GPRESSURE: 2888 -4255.83 -30.192 -118.155 -32.975 -4405.91 5.61973 -119.604 7.73949 -3786.4 ENERGY: 2888 3206.9751 4044.9084 5596.7272 13.0134 -110861.4347 4894.7233 0.0000 0.0000 0.0000 -93105.0872 0.0000 -93105.0872 -93105.0872 0.0000 -4146.1780 -4149.3797 369451.9076 -4146.1780 -4149.3797 LINE MINIMIZER BRACKET: DX 0.000435589 0.000871177 DU -1.02547 0.489909 DUDX -3425.46 -1438.65 2537.53 PRESSURE: 2889 -4253.95 -25.8873 -119.386 -25.8873 -4407.22 7.21911 -119.386 7.21911 -3792.07 GPRESSURE: 2889 -4258.03 -28.4644 -117.337 -31.2539 -4407.69 4.34112 -119.239 6.35619 -3786.74 ENERGY: 2889 3207.3885 4044.3741 5596.7841 12.9711 -110861.3510 4894.0462 0.0000 0.0000 0.0000 -93105.7870 0.0000 -93105.7870 -93105.7870 0.0000 -4151.0785 -4150.8212 369451.9076 -4151.0785 -4150.8212 LINE MINIMIZER BRACKET: DX 0.000313172 0.000558005 DU -0.209858 0.699768 DUDX -1438.65 -9.80362 2537.53 PRESSURE: 2890 -4253.36 -25.8991 -119.383 -25.8991 -4406.56 7.30948 -119.383 7.30948 -3791.81 GPRESSURE: 2890 -4257.84 -28.6247 -117.402 -31.4125 -4407.49 4.46898 -119.258 6.49452 -3786.74 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2890 3207.3047 4044.4108 5596.7775 12.9750 -110861.3760 4894.1109 0.0000 0.0000 0.0000 -93105.7973 0.0000 -93105.7973 -93105.7973 0.0000 -4150.5767 -4150.6912 369451.9076 -4150.5767 -4150.6912 LINE MINIMIZER BRACKET: DX 5.58005e-05 0.000502204 DU -0.0103014 0.710069 DUDX -9.80362 244.784 2537.53 PRESSURE: 2891 -4253.53 -25.8964 -119.378 -25.8964 -4406.74 7.29041 -119.378 7.29041 -3791.88 GPRESSURE: 2891 -4257.9 -28.5793 -117.377 -31.3677 -4407.54 4.43851 -119.246 6.46132 -3786.74 ENERGY: 2891 3207.3276 4044.3999 5596.7793 12.9739 -110861.3690 4894.0924 0.0000 0.0000 0.0000 -93105.7959 0.0000 -93105.7959 -93105.7959 0.0000 -4150.7192 -4150.7284 369451.9076 -4150.7192 -4150.7284 LINE MINIMIZER BRACKET: DX 1.5905e-05 0.000502204 DU -0.00135019 0.710069 DUDX 172.203 244.784 2537.53 PRESSURE: 2892 -4253.36 -25.8991 -119.383 -25.8991 -4406.56 7.30948 -119.383 7.30948 -3791.81 GPRESSURE: 2892 -4257.84 -28.6247 -117.402 -31.4125 -4407.49 4.46898 -119.258 6.49453 -3786.74 ENERGY: 2892 3207.3047 4044.4108 5596.7775 12.9750 -110861.3760 4894.1109 0.0000 0.0000 0.0000 -93105.7973 0.0000 -93105.7973 -93105.7973 0.0000 -4150.5767 -4150.6912 369451.9076 -4150.5767 -4150.6912 LINE MINIMIZER REDUCING GRADIENT FROM 5114.64 TO 5.11464 PRESSURE: 2893 -4253.62 -24.9099 -118.249 -24.9099 -4403.86 7.00078 -118.249 7.00078 -3788.89 GPRESSURE: 2893 -4257.67 -27.3355 -116.242 -30.2439 -4407.05 3.88207 -118.159 5.98606 -3785.75 ENERGY: 2893 3206.7137 4044.4464 5596.7160 12.9850 -110863.1630 4894.7197 0.0000 0.0000 0.0000 -93107.5821 0.0000 -93107.5821 -93107.5821 0.0000 -4148.7868 -4150.1588 369451.9076 -4148.7868 -4150.1588 PRESSURE: 2894 -4254.33 -23.932 -117.115 -23.932 -4401.57 6.67885 -117.115 6.67885 -3786.41 GPRESSURE: 2894 -4257.62 -26.06 -115.055 -29.0801 -4406.69 3.28088 -117.046 5.47259 -3784.87 ENERGY: 2894 3206.6465 4044.6620 5596.6690 13.0060 -110865.0150 4895.3661 0.0000 0.0000 0.0000 -93108.6654 0.0000 -93108.6654 -93108.6654 0.0000 -4147.4333 -4149.7264 369451.9076 -4147.4333 -4149.7264 PRESSURE: 2895 -4256.63 -21.8016 -114.898 -21.8016 -4398.02 5.93596 -114.898 5.93596 -3782.48 GPRESSURE: 2895 -4257.4 -23.312 -112.662 -26.5657 -4405.99 1.99432 -114.809 4.35362 -3783.13 ENERGY: 2895 3208.0813 4045.6337 5596.6188 13.0810 -110868.6051 4896.7721 0.0000 0.0000 0.0000 -93108.4182 0.0000 -93108.4182 -93108.4182 0.0000 -4145.7112 -4148.8407 369451.9076 -4145.7112 -4148.8407 LINE MINIMIZER BRACKET: DX 0.000427786 0.000855572 DU -1.08325 0.247123 DUDX -3315.6 -1517.19 2079.96 PRESSURE: 2896 -4255.16 -23.0388 -116.154 -23.0388 -4399.98 6.37798 -116.154 6.37798 -3784.58 GPRESSURE: 2896 -4257.56 -24.9077 -114.031 -28.0296 -4406.46 2.74825 -116.082 5.01267 -3784.13 ENERGY: 2896 3206.9945 4044.9824 5596.6407 13.0322 -110866.5655 4895.9382 0.0000 0.0000 0.0000 -93108.9775 0.0000 -93108.9775 -93108.9775 0.0000 -4146.5751 -4149.3825 369451.9076 -4146.5751 -4149.3825 LINE MINIMIZER BRACKET: DX 0.00035937 0.000496202 DU -0.312156 0.559279 DUDX -1517.19 -6.46869 2079.96 PRESSURE: 2897 -4255.28 -22.9095 -116.03 -22.9095 -4399.77 6.3271 -116.03 6.3271 -3784.33 GPRESSURE: 2897 -4257.54 -24.7433 -113.897 -27.8768 -4406.42 2.66656 -115.958 4.93959 -3784 ENERGY: 2897 3207.0716 4045.0366 5596.6376 13.0364 -110866.7655 4896.0193 0.0000 0.0000 0.0000 -93108.9640 0.0000 -93108.9640 -93108.9640 0.0000 -4146.4623 -4149.3219 369451.9076 -4146.4623 -4149.3219 LINE MINIMIZER BRACKET: DX 0.00035937 4.96202e-05 DU -0.312156 0.0134997 DUDX -1517.19 -6.46869 202.173 PRESSURE: 2898 -4255.18 -23.0206 -116.14 -23.0206 -4399.96 6.37413 -116.14 6.37413 -3784.56 GPRESSURE: 2898 -4257.56 -24.8859 -114.016 -28.0084 -4406.45 2.74165 -116.068 5.0066 -3784.11 ENERGY: 2898 3207.0019 4044.9877 5596.6404 13.0326 -110866.5856 4895.9463 0.0000 0.0000 0.0000 -93108.9767 0.0000 -93108.9767 -93108.9767 0.0000 -4146.5637 -4149.3767 369451.9076 -4146.5637 -4149.3767 LINE MINIMIZER BRACKET: DX 0.00035937 4.96202e-06 DU -0.312156 0.000823321 DUDX -1517.19 -6.46869 14.4049 PRESSURE: 2899 -4255.16 -23.0374 -116.153 -23.0374 -4399.98 6.37789 -116.153 6.37789 -3784.58 GPRESSURE: 2899 -4257.56 -24.9059 -114.03 -28.0279 -4406.46 2.74784 -116.081 5.01239 -3784.13 ENERGY: 2899 3206.9953 4044.9829 5596.6407 13.0322 -110866.5678 4895.9390 0.0000 0.0000 0.0000 -93108.9778 0.0000 -93108.9778 -93108.9778 0.0000 -4146.5743 -4149.3822 369451.9076 -4146.5743 -4149.3822 LINE MINIMIZER BRACKET: DX 4.96202e-07 4.46582e-06 DU -0.000236029 0.00105935 DUDX -6.46869 -4.38531 14.4049 LINE MINIMIZER REDUCING GRADIENT FROM 5428.74 TO 5.42874 PRESSURE: 2900 -4258.67 -23.9268 -116.337 -23.9268 -4403.57 4.86492 -116.337 4.86492 -3784.55 GPRESSURE: 2900 -4258.12 -24.8248 -114.866 -28.3517 -4408.16 2.68853 -116.611 4.77044 -3783.99 TIMING: 2900 CPU: 32.8618, 0.010886/step Wall: 32.8618, 0.010886/step, 0.00332628 hours remaining, 3774.484375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2900 3207.6892 4045.2691 5596.5871 13.0499 -110869.8446 4896.5050 0.0000 0.0000 0.0000 -93110.7443 0.0000 -93110.7443 -93110.7443 0.0000 -4148.9314 -4150.0897 369451.9076 -4148.9314 -4150.0897 PRESSURE: 2901 -4262.65 -24.7796 -116.565 -24.7796 -4407.62 3.36075 -116.565 3.36075 -3784.95 GPRESSURE: 2901 -4258.83 -24.7155 -115.739 -28.6428 -4409.98 2.64697 -117.176 4.54223 -3783.95 ENERGY: 2901 3208.9943 4045.7687 5596.5450 13.0817 -110873.1923 4897.1050 0.0000 0.0000 0.0000 -93111.6976 0.0000 -93111.6976 -93111.6976 0.0000 -4151.7398 -4150.9194 369451.9076 -4151.7398 -4150.9194 PRESSURE: 2902 -4271.69 -26.5844 -116.99 -26.5844 -4416.68 0.269005 -116.99 0.269005 -3786.84 GPRESSURE: 2902 -4260.34 -24.5945 -117.413 -29.3334 -4413.61 2.48714 -118.257 4.02272 -3783.97 ENERGY: 2902 3213.4390 4047.4085 5596.4952 13.1873 -110879.8090 4898.4084 0.0000 0.0000 0.0000 -93110.8706 0.0000 -93110.8706 -93110.8706 0.0000 -4158.4043 -4152.6363 369451.9076 -4158.4043 -4152.6363 LINE MINIMIZER BRACKET: DX 0.000416056 0.000832113 DU -0.953245 0.826962 DUDX -3300.34 -1171.02 3092.51 PRESSURE: 2903 -4264.92 -25.2643 -116.683 -25.2643 -4409.88 2.54839 -116.683 2.54839 -3785.24 GPRESSURE: 2903 -4259.2 -24.6772 -116.201 -28.8266 -4410.9 2.62743 -117.475 4.42422 -3783.86 ENERGY: 2903 3209.9551 4046.1279 5596.5270 13.1047 -110874.9365 4897.4439 0.0000 0.0000 0.0000 -93111.7778 0.0000 -93111.7778 -93111.7778 0.0000 -4153.3461 -4151.3189 369451.9076 -4153.3461 -4151.3189 LINE MINIMIZER BRACKET: DX 0.000225057 0.000607055 DU -0.0802844 0.907246 DUDX -1171.02 -18.5198 3092.51 PRESSURE: 2904 -4265.55 -25.3849 -116.703 -25.3849 -4410.54 2.32522 -116.703 2.32522 -3785.36 GPRESSURE: 2904 -4259.3 -24.6574 -116.313 -28.8652 -4411.18 2.61638 -117.544 4.38619 -3783.87 ENERGY: 2904 3210.2449 4046.2355 5596.5227 13.1116 -110875.4247 4897.5370 0.0000 0.0000 0.0000 -93111.7729 0.0000 -93111.7729 -93111.7729 0.0000 -4153.8169 -4151.4480 369451.9076 -4153.8169 -4151.4480 LINE MINIMIZER BRACKET: DX 0.000225057 6.07055e-05 DU -0.0802844 0.00495918 DUDX -1171.02 -18.5198 292.348 PRESSURE: 2905 -4264.98 -25.2777 -116.685 -25.2777 -4409.95 2.52497 -116.685 2.52497 -3785.26 GPRESSURE: 2905 -4259.21 -24.6765 -116.213 -28.8315 -4410.93 2.62535 -117.482 4.41928 -3783.87 ENERGY: 2905 3209.9835 4046.1385 5596.5265 13.1054 -110874.9897 4897.4532 0.0000 0.0000 0.0000 -93111.7826 0.0000 -93111.7826 -93111.7826 0.0000 -4153.3975 -4151.3361 369451.9076 -4153.3975 -4151.3361 LINE MINIMIZER BRACKET: DX 6.07055e-06 5.4635e-05 DU -0.00477453 0.00973371 DUDX -18.5198 12.5706 292.348 PRESSURE: 2906 -4264.98 -25.2763 -116.684 -25.2763 -4409.94 2.52913 -116.684 2.52913 -3785.26 GPRESSURE: 2906 -4259.21 -24.6765 -116.211 -28.831 -4410.92 2.62741 -117.48 4.42153 -3783.87 ENERGY: 2906 3209.9806 4046.1374 5596.5266 13.1053 -110874.9828 4897.4523 0.0000 0.0000 0.0000 -93111.7806 0.0000 -93111.7806 -93111.7806 0.0000 -4153.3907 -4151.3326 369451.9076 -4153.3907 -4151.3326 LINE MINIMIZER BRACKET: DX 6.07055e-07 5.4635e-05 DU -0.00205503 0.00973371 DUDX 9.45527 12.5706 292.348 PRESSURE: 2907 -4264.98 -25.2777 -116.685 -25.2777 -4409.95 2.52497 -116.685 2.52497 -3785.26 GPRESSURE: 2907 -4259.21 -24.6765 -116.213 -28.8315 -4410.93 2.62536 -117.482 4.41929 -3783.87 ENERGY: 2907 3209.9835 4046.1385 5596.5265 13.1054 -110874.9897 4897.4532 0.0000 0.0000 0.0000 -93111.7826 0.0000 -93111.7826 -93111.7826 0.0000 -4153.3975 -4151.3361 369451.9076 -4153.3975 -4151.3361 LINE MINIMIZER REDUCING GRADIENT FROM 4856.19 TO 4.85619 PRESSURE: 2908 -4262.13 -25.7007 -116.143 -25.7007 -4408.52 2.93123 -116.143 2.93123 -3787.83 GPRESSURE: 2908 -4256.95 -24.1747 -116.347 -28.5166 -4408.31 4.04787 -116.814 5.9229 -3785.67 ENERGY: 2908 3209.6148 4046.3841 5596.4300 13.0964 -110876.7332 4897.7206 0.0000 0.0000 0.0000 -93113.4873 0.0000 -93113.4873 -93113.4873 0.0000 -4152.8291 -4150.3110 369451.9076 -4152.8291 -4150.3110 PRESSURE: 2909 -4259.65 -26.112 -115.621 -26.112 -4407.45 3.33238 -115.621 3.33238 -3790.67 GPRESSURE: 2909 -4254.79 -23.6614 -116.487 -28.1845 -4405.77 5.4685 -116.157 7.42802 -3787.44 ENERGY: 2909 3209.8030 4046.8218 5596.3404 13.0902 -110878.4758 4898.0164 0.0000 0.0000 0.0000 -93114.4041 0.0000 -93114.4041 -93114.4041 0.0000 -4152.5901 -4149.3306 369451.9076 -4152.5901 -4149.3306 PRESSURE: 2910 -4255.53 -26.9488 -114.572 -26.9488 -4406.2 4.14016 -114.572 4.14016 -3797.41 GPRESSURE: 2910 -4250.47 -22.6411 -116.744 -27.5327 -4400.71 8.32934 -114.822 10.4417 -3791.17 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2910 3211.8510 4048.2741 5596.1816 13.0860 -110881.9094 4898.6940 0.0000 0.0000 0.0000 -93113.8228 0.0000 -93113.8228 -93113.8228 0.0000 -4153.0476 -4147.4489 369451.9076 -4153.0476 -4147.4489 LINE MINIMIZER BRACKET: DX 0.000429699 0.000859397 DU -0.916811 0.581288 DUDX -3024.4 -1191.55 2478.67 PRESSURE: 2911 -4258.25 -26.3563 -115.284 -26.3563 -4406.95 3.60731 -115.284 3.60731 -3792.62 GPRESSURE: 2911 -4253.45 -23.316 -116.569 -27.9546 -4404.17 6.39546 -115.732 8.40487 -3788.55 ENERGY: 2911 3210.2140 4047.2015 5596.2867 13.0877 -110879.5831 4898.2200 0.0000 0.0000 0.0000 -93114.5732 0.0000 -93114.5732 -93114.5732 0.0000 -4152.6053 -4148.7240 369451.9076 -4152.6053 -4148.7240 LINE MINIMIZER BRACKET: DX 0.000274103 0.000585295 DU -0.169092 0.75038 DUDX -1191.55 -21.8753 2478.67 PRESSURE: 2912 -4257.94 -26.4109 -115.211 -26.4109 -4406.88 3.66066 -115.211 3.66066 -3793.05 GPRESSURE: 2912 -4253.13 -23.2448 -116.587 -27.9089 -4403.85 6.5891 -115.64 8.60885 -3788.8 ENERGY: 2912 3210.3312 4047.2927 5596.2757 13.0873 -110879.8157 4898.2650 0.0000 0.0000 0.0000 -93114.5639 0.0000 -93114.5639 -93114.5639 0.0000 -4152.6220 -4148.5930 369451.9076 -4152.6220 -4148.5930 LINE MINIMIZER BRACKET: DX 0.000274103 5.85295e-05 DU -0.169092 0.00922421 DUDX -1191.55 -21.8753 227.949 PRESSURE: 2913 -4258.22 -26.361 -115.279 -26.361 -4406.94 3.61201 -115.279 3.61201 -3792.67 GPRESSURE: 2913 -4253.42 -23.3077 -116.573 -27.9495 -4404.14 6.41427 -115.725 8.42441 -3788.58 ENERGY: 2913 3210.2253 4047.2105 5596.2856 13.0876 -110879.6094 4898.2244 0.0000 0.0000 0.0000 -93114.5759 0.0000 -93114.5759 -93114.5759 0.0000 -4152.6099 -4148.7142 369451.9076 -4152.6099 -4148.7142 LINE MINIMIZER BRACKET: DX 5.85295e-06 5.26765e-05 DU -0.00275817 0.0119824 DUDX -21.8753 3.10993 227.949 LINE MINIMIZER REDUCING GRADIENT FROM 5620.5 TO 5.6205 PRESSURE: 2914 -4254.76 -26.7097 -114.304 -26.7097 -4405.52 4.1951 -114.304 4.1951 -3788.77 GPRESSURE: 2914 -4252.96 -23.6819 -115.933 -27.8191 -4404.71 6.39764 -114.454 7.70966 -3787.25 ENERGY: 2914 3208.5711 4046.9783 5596.1964 13.0318 -110879.6931 4898.5046 0.0000 0.0000 0.0000 -93116.4109 0.0000 -93116.4109 -93116.4109 0.0000 -4149.6849 -4148.3051 369451.9076 -4149.6849 -4148.3051 PRESSURE: 2915 -4251.65 -27.0082 -113.358 -27.0082 -4404.52 4.82584 -113.358 4.82584 -3785.22 GPRESSURE: 2915 -4252.52 -24.006 -115.307 -27.636 -4405.38 6.42819 -113.198 7.03569 -3785.94 ENERGY: 2915 3207.3729 4046.9292 5596.1233 12.9848 -110879.7906 4898.8167 0.0000 0.0000 0.0000 -93117.5637 0.0000 -93117.5637 -93117.5637 0.0000 -4147.1308 -4147.9457 369451.9076 -4147.1308 -4147.9457 PRESSURE: 2916 -4246.78 -27.6242 -111.554 -27.6242 -4403.51 5.95984 -111.554 5.95984 -3779.28 GPRESSURE: 2916 -4252.01 -24.669 -114.09 -27.2863 -4406.78 6.34806 -110.746 5.55203 -3783.52 ENERGY: 2916 3206.3444 4047.3805 5596.0255 12.9171 -110880.0811 4899.5380 0.0000 0.0000 0.0000 -93117.8755 0.0000 -93117.8755 -93117.8755 0.0000 -4143.1919 -4147.4365 369451.9076 -4143.1919 -4147.4365 PRESSURE: 2917 -4241.09 -28.9661 -107.995 -28.9661 -4405.5 8.07416 -107.995 8.07416 -3771.52 GPRESSURE: 2917 -4251.06 -26.0854 -111.498 -26.6468 -4409.81 5.98663 -105.732 2.37587 -3779.01 ENERGY: 2917 3209.7655 4050.4813 5596.0244 12.8879 -110880.4557 4901.3792 0.0000 0.0000 0.0000 -93109.9175 0.0000 -93109.9175 -93109.9175 0.0000 -4139.3683 -4146.6264 369451.9076 -4139.3683 -4146.6264 LINE MINIMIZER BRACKET: DX 0.000781328 0.00156266 DU -0.311802 7.95806 DUDX -2059.24 1506.53 8662.25 PRESSURE: 2918 -4248.55 -27.4245 -112.302 -27.4245 -4403.74 5.51957 -112.302 5.51957 -3781.4 GPRESSURE: 2918 -4252.21 -24.4556 -114.616 -27.4708 -4406.2 6.38726 -111.756 6.14913 -3784.4 ENERGY: 2918 3206.5329 4047.1146 5596.0564 12.9396 -110879.9531 4899.2373 0.0000 0.0000 0.0000 -93118.0722 0.0000 -93118.0722 -93118.0722 0.0000 -4144.5647 -4147.6053 369451.9076 -4144.5647 -4147.6053 LINE MINIMIZER BRACKET: DX 0.000472476 0.000308852 DU -0.508484 0.196681 DUDX -2059.24 96.2351 1506.53 PRESSURE: 2919 -4248.84 -27.3714 -112.402 -27.3714 -4403.8 5.4471 -112.402 5.4471 -3781.76 GPRESSURE: 2919 -4252.24 -24.3995 -114.681 -27.4765 -4406.13 6.3902 -111.896 6.23456 -3784.55 ENERGY: 2919 3206.5869 4047.0840 5596.0620 12.9436 -110879.9378 4899.1931 0.0000 0.0000 0.0000 -93118.0682 0.0000 -93118.0682 -93118.0682 0.0000 -4144.7988 -4147.6386 369451.9076 -4144.7988 -4147.6386 LINE MINIMIZER BRACKET: DX 4.72476e-05 0.000308852 DU -0.00404767 0.196681 DUDX -119.487 96.2351 1506.53 PRESSURE: 2920 -4248.62 -27.4106 -112.332 -27.4106 -4403.75 5.49879 -112.332 5.49879 -3781.49 GPRESSURE: 2920 -4252.22 -24.441 -114.636 -27.473 -4406.18 6.38634 -111.797 6.17031 -3784.43 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2920 3206.5465 4047.1062 5596.0579 12.9407 -110879.9444 4899.2256 0.0000 0.0000 0.0000 -93118.0675 0.0000 -93118.0675 -93118.0675 0.0000 -4144.6213 -4147.6092 369451.9076 -4144.6213 -4147.6092 LINE MINIMIZER BRACKET: DX 1.2498e-05 0.000308852 DU -0.00469789 0.196681 DUDX 39.1841 96.2351 1506.53 PRESSURE: 2921 -4248.55 -27.4245 -112.302 -27.4245 -4403.74 5.51957 -112.302 5.51957 -3781.4 GPRESSURE: 2921 -4252.21 -24.4556 -114.616 -27.4708 -4406.2 6.38725 -111.756 6.14913 -3784.4 ENERGY: 2921 3206.5329 4047.1146 5596.0564 12.9396 -110879.9531 4899.2373 0.0000 0.0000 0.0000 -93118.0722 0.0000 -93118.0722 -93118.0722 0.0000 -4144.5647 -4147.6053 369451.9076 -4144.5647 -4147.6053 LINE MINIMIZER REDUCING GRADIENT FROM 5513.05 TO 5.51305 PRESSURE: 2922 -4253.39 -29.4014 -110.389 -29.4014 -4400.77 3.26237 -110.389 3.26237 -3785.38 GPRESSURE: 2922 -4255.35 -27.0714 -113.764 -27.7925 -4403.22 5.69201 -111.293 4.23523 -3790.55 ENERGY: 2922 3206.4887 4046.9381 5595.9592 12.8873 -110883.1755 4900.0216 0.0000 0.0000 0.0000 -93120.8806 0.0000 -93120.8806 -93120.8806 0.0000 -4146.5100 -4149.7065 369451.9076 -4146.5100 -4149.7065 PRESSURE: 2923 -4259.53 -31.4685 -108.476 -31.4685 -4399.05 0.927137 -108.476 0.927137 -3790.69 GPRESSURE: 2923 -4258.47 -29.7692 -112.873 -28.1961 -4400.21 4.87655 -110.811 2.20602 -3796.7 ENERGY: 2923 3208.5845 4047.4898 5595.9179 12.8770 -110886.2363 4900.9302 0.0000 0.0000 0.0000 -93120.4370 0.0000 -93120.4370 -93120.4370 0.0000 -4149.7557 -4151.7923 369451.9076 -4149.7557 -4151.7923 LINE MINIMIZER BRACKET: DX 0.000773179 0.000773179 DU -2.80835 0.443615 DUDX -5513.05 -1522.52 2473.65 PRESSURE: 2924 -4255.43 -30.1811 -109.704 -30.1811 -4399.98 2.41685 -109.704 2.41685 -3787.14 GPRESSURE: 2924 -4256.45 -28.0818 -113.455 -27.9691 -4402.11 5.40186 -111.127 3.50736 -3792.77 ENERGY: 2924 3207.0023 4047.0542 5595.9378 12.8787 -110884.2848 4900.3370 0.0000 0.0000 0.0000 -93121.0749 0.0000 -93121.0749 -93121.0749 0.0000 -4147.5166 -4150.4435 369451.9076 -4147.5166 -4150.4435 LINE MINIMIZER BRACKET: DX 0.000280779 0.0004924 DU -0.194278 0.637893 DUDX -1522.52 -72.2966 2473.65 PRESSURE: 2925 -4255.82 -30.3105 -109.576 -30.3105 -4399.86 2.26672 -109.576 2.26672 -3787.45 GPRESSURE: 2925 -4256.65 -28.2503 -113.391 -27.993 -4401.92 5.34786 -111.091 3.37607 -3793.14 ENERGY: 2925 3207.1214 4047.0845 5595.9348 12.8778 -110884.4759 4900.3940 0.0000 0.0000 0.0000 -93121.0634 0.0000 -93121.0634 -93121.0634 0.0000 -4147.7094 -4150.5715 369451.9076 -4147.7094 -4150.5715 LINE MINIMIZER BRACKET: DX 0.000280779 4.924e-05 DU -0.194278 0.0114432 DUDX -1522.52 -72.2966 182.134 PRESSURE: 2926 -4255.47 -30.1969 -109.685 -30.1969 -4399.95 2.39605 -109.685 2.39605 -3787.17 GPRESSURE: 2926 -4256.47 -28.1019 -113.443 -27.9721 -4402.08 5.392 -111.119 3.48847 -3792.81 ENERGY: 2926 3207.0160 4047.0576 5595.9374 12.8786 -110884.3001 4900.3437 0.0000 0.0000 0.0000 -93121.0667 0.0000 -93121.0667 -93121.0667 0.0000 -4147.5314 -4150.4509 369451.9076 -4147.5314 -4150.4509 LINE MINIMIZER BRACKET: DX 0.000280779 5.84175e-06 DU -0.194278 0.00811301 DUDX -1522.52 -72.2966 -42.1287 PRESSURE: 2927 -4255.43 -30.1811 -109.704 -30.1811 -4399.98 2.41685 -109.704 2.41685 -3787.14 GPRESSURE: 2927 -4256.45 -28.0818 -113.455 -27.9691 -4402.11 5.40186 -111.127 3.50735 -3792.77 ENERGY: 2927 3207.0023 4047.0542 5595.9378 12.8787 -110884.2849 4900.3370 0.0000 0.0000 0.0000 -93121.0749 0.0000 -93121.0749 -93121.0749 0.0000 -4147.5166 -4150.4435 369451.9076 -4147.5166 -4150.4435 LINE MINIMIZER REDUCING GRADIENT FROM 4678.48 TO 4.67848 PRESSURE: 2928 -4257.72 -30.7322 -109.323 -30.7322 -4403.88 2.80701 -109.323 2.80701 -3791.47 GPRESSURE: 2928 -4256.34 -28.6432 -112.263 -27.6574 -4403.15 6.05094 -110.415 4.25479 -3793.06 ENERGY: 2928 3207.8576 4046.9603 5595.8863 12.8547 -110886.7677 4900.5581 0.0000 0.0000 0.0000 -93122.6507 0.0000 -93122.6507 -93122.6507 0.0000 -4151.0226 -4150.8524 369451.9076 -4151.0226 -4150.8524 PRESSURE: 2929 -4260.33 -31.2466 -108.98 -31.2466 -4408.08 3.19309 -108.98 3.19309 -3796.08 GPRESSURE: 2929 -4256.28 -29.1661 -111.1 -27.3076 -4404.23 6.69249 -109.736 4.98633 -3793.37 ENERGY: 2929 3209.2028 4047.0346 5595.8408 12.8345 -110889.2446 4900.8042 0.0000 0.0000 0.0000 -93123.5278 0.0000 -93123.5278 -93123.5278 0.0000 -4154.8313 -4151.2929 369451.9076 -4154.8313 -4151.2929 PRESSURE: 2930 -4266.53 -32.3302 -108.262 -32.3302 -4417.45 4.07499 -108.262 4.07499 -3806.28 GPRESSURE: 2930 -4256.29 -30.2636 -108.722 -26.6628 -4406.55 8.04768 -108.334 6.54252 -3794.14 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2930 3213.3635 4047.6873 5595.7674 12.8053 -110894.2428 4901.3725 0.0000 0.0000 0.0000 -93123.2470 0.0000 -93123.2470 -93123.2470 0.0000 -4163.4204 -4152.3285 369451.9076 -4163.4204 -4152.3285 LINE MINIMIZER BRACKET: DX 0.000416863 0.000833727 DU -0.877092 0.280799 DUDX -3017.18 -1355.18 1971.39 PRESSURE: 2931 -4262.67 -31.6818 -108.67 -31.6818 -4411.67 3.51704 -108.67 3.51704 -3800.01 GPRESSURE: 2931 -4256.27 -29.6101 -110.13 -27.0526 -4405.13 7.20821 -109.154 5.58024 -3793.66 ENERGY: 2931 3210.6336 4047.2154 5595.8086 12.8210 -110891.2423 4901.0195 0.0000 0.0000 0.0000 -93123.7442 0.0000 -93123.7442 -93123.7442 0.0000 -4158.1187 -4151.6868 369451.9076 -4158.1187 -4151.6868 LINE MINIMIZER BRACKET: DX 0.000333884 0.000499843 DU -0.216467 0.497267 DUDX -1355.18 -23.5197 1971.39 PRESSURE: 2932 -4263.05 -31.7422 -108.634 -31.7422 -4412.27 3.57375 -108.634 3.57375 -3800.63 GPRESSURE: 2932 -4256.28 -29.6694 -109.994 -27.009 -4405.31 7.29346 -109.077 5.67748 -3793.72 ENERGY: 2932 3210.8749 4047.2517 5595.8041 12.8192 -110891.5640 4901.0531 0.0000 0.0000 0.0000 -93123.7610 0.0000 -93123.7610 -93123.7610 0.0000 -4158.6516 -4151.7705 369451.9076 -4158.6516 -4151.7705 LINE MINIMIZER BRACKET: DX 4.99843e-05 0.000449859 DU -0.0167679 0.514035 DUDX -23.5197 175.867 1971.39 PRESSURE: 2933 -4262.98 -31.737 -108.638 -31.737 -4412.17 3.5615 -108.638 3.5615 -3800.52 GPRESSURE: 2933 -4256.27 -29.6646 -110.015 -27.0217 -4405.28 7.27634 -109.088 5.6581 -3793.7 ENERGY: 2933 3210.8329 4047.2453 5595.8048 12.8195 -110891.5053 4901.0473 0.0000 0.0000 0.0000 -93123.7555 0.0000 -93123.7555 -93123.7555 0.0000 -4158.5561 -4151.7526 369451.9076 -4158.5561 -4151.7526 LINE MINIMIZER BRACKET: DX 8.59581e-06 0.000449859 DU -0.00551835 0.514035 DUDX 141.589 175.867 1971.39 PRESSURE: 2934 -4263.05 -31.7422 -108.634 -31.7422 -4412.27 3.57375 -108.634 3.57375 -3800.63 GPRESSURE: 2934 -4256.28 -29.6694 -109.994 -27.009 -4405.31 7.29346 -109.077 5.67748 -3793.72 ENERGY: 2934 3210.8749 4047.2517 5595.8041 12.8192 -110891.5640 4901.0531 0.0000 0.0000 0.0000 -93123.7610 0.0000 -93123.7610 -93123.7610 0.0000 -4158.6516 -4151.7705 369451.9076 -4158.6516 -4151.7705 LINE MINIMIZER REDUCING GRADIENT FROM 5207 TO 5.207 PRESSURE: 2935 -4262.38 -30.5147 -110.77 -30.5147 -4411.76 4.6794 -110.77 4.6794 -3800.7 GPRESSURE: 2935 -4256.8 -29.0008 -110.839 -25.9919 -4404.34 7.32545 -110.954 5.45056 -3792.44 ENERGY: 2935 3210.7185 4046.8368 5595.7641 12.7998 -110892.6429 4901.2180 0.0000 0.0000 0.0000 -93125.3057 0.0000 -93125.3057 -93125.3057 0.0000 -4158.2797 -4151.1963 369451.9076 -4158.2797 -4151.1963 PRESSURE: 2936 -4262.08 -29.2715 -112.874 -29.2715 -4411.61 5.79837 -112.874 5.79837 -3801.14 GPRESSURE: 2936 -4257.38 -28.3088 -111.651 -24.9557 -4403.44 7.35937 -112.793 5.227 -3791.24 ENERGY: 2936 3211.1004 4046.5968 5595.7296 12.7861 -110893.7429 4901.4109 0.0000 0.0000 0.0000 -93126.1191 0.0000 -93126.1191 -93126.1191 0.0000 -4158.2791 -4150.6875 369451.9076 -4158.2791 -4150.6875 PRESSURE: 2937 -4262.63 -26.7934 -117.13 -26.7934 -4412.35 7.94514 -117.13 7.94514 -3803.22 GPRESSURE: 2937 -4258.74 -26.9141 -113.292 -22.8489 -4401.77 7.32224 -116.503 4.6746 -3789.12 ENERGY: 2937 3213.4807 4046.6414 5595.6768 12.7761 -110896.0138 4901.8824 0.0000 0.0000 0.0000 -93125.5565 0.0000 -93125.5565 -93125.5565 0.0000 -4159.3992 -4149.8780 369451.9076 -4159.3992 -4149.8780 LINE MINIMIZER BRACKET: DX 0.000376328 0.000752655 DU -0.813338 0.562577 DUDX -3210.62 -1212.77 2789.34 PRESSURE: 2938 -4262.08 -28.5001 -114.159 -28.5001 -4411.63 6.49265 -114.159 6.49265 -3801.64 GPRESSURE: 2938 -4257.76 -27.8787 -112.129 -24.2992 -4402.85 7.38336 -113.913 5.08883 -3790.57 ENERGY: 2938 3211.6063 4046.5359 5595.7110 12.7805 -110894.4210 4901.5445 0.0000 0.0000 0.0000 -93126.2427 0.0000 -93126.2427 -93126.2427 0.0000 -4158.4510 -4150.3920 369451.9076 -4158.4510 -4150.3920 LINE MINIMIZER BRACKET: DX 0.000232829 0.000519826 DU -0.123653 0.68623 DUDX -1212.77 24.3935 2789.34 PRESSURE: 2939 -4262.08 -28.566 -114.018 -28.566 -4411.63 6.41367 -114.018 6.41367 -3801.58 GPRESSURE: 2939 -4257.73 -27.9107 -112.068 -24.3529 -4402.91 7.37207 -113.788 5.09324 -3790.63 ENERGY: 2939 3211.5465 4046.5390 5595.7128 12.7810 -110894.3570 4901.5306 0.0000 0.0000 0.0000 -93126.2472 0.0000 -93126.2472 -93126.2472 0.0000 -4158.4318 -4150.4244 369451.9076 -4158.4318 -4150.4244 LINE MINIMIZER BRACKET: DX 0.000209546 2.32829e-05 DU -0.128112 0.00445902 DUDX -1212.77 -99.2591 24.3935 PRESSURE: 2940 -4262.08 -28.5543 -114.047 -28.5543 -4411.63 6.42716 -114.047 6.42716 -3801.59 GPRESSURE: 2940 -4257.74 -27.9047 -112.083 -24.3435 -4402.9 7.37403 -113.814 5.09235 -3790.62 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2940 3211.5565 4046.5384 5595.7124 12.7809 -110894.3687 4901.5330 0.0000 0.0000 0.0000 -93126.2474 0.0000 -93126.2474 -93126.2474 0.0000 -4158.4358 -4150.4198 369451.9076 -4158.4358 -4150.4198 LINE MINIMIZER BRACKET: DX 3.97395e-06 1.9309e-05 DU -0.000171118 0.00463014 DUDX -99.2591 -78.1658 24.3935 PRESSURE: 2941 -4262.08 -28.5452 -114.061 -28.5452 -4411.64 6.43478 -114.061 6.43478 -3801.6 GPRESSURE: 2941 -4257.74 -27.8992 -112.089 -24.3356 -4402.9 7.37471 -113.827 5.09159 -3790.62 ENERGY: 2941 3211.5626 4046.5381 5595.7123 12.7809 -110894.3760 4901.5344 0.0000 0.0000 0.0000 -93126.2478 0.0000 -93126.2478 -93126.2478 0.0000 -4158.4385 -4150.4174 369451.9076 -4158.4385 -4150.4174 LINE MINIMIZER BRACKET: DX 2.37343e-06 1.69355e-05 DU -0.000418861 0.005049 DUDX -78.1658 -65.5531 24.3935 PRESSURE: 2942 -4262.08 -28.5419 -114.075 -28.5419 -4411.64 6.44049 -114.075 6.44049 -3801.6 GPRESSURE: 2942 -4257.74 -27.8982 -112.096 -24.3332 -4402.89 7.37569 -113.84 5.09137 -3790.61 ENERGY: 2942 3211.5669 4046.5379 5595.7121 12.7808 -110894.3820 4901.5354 0.0000 0.0000 0.0000 -93126.2488 0.0000 -93126.2488 -93126.2488 0.0000 -4158.4413 -4150.4163 369451.9076 -4158.4413 -4150.4163 LINE MINIMIZER BRACKET: DX 1.69355e-06 1.5242e-05 DU -0.00105088 0.00609988 DUDX -65.5531 -56.5556 24.3935 PRESSURE: 2943 -4262.08 -28.544 -114.086 -28.544 -4411.63 6.44383 -114.086 6.44383 -3801.61 GPRESSURE: 2943 -4257.74 -27.903 -112.102 -24.3359 -4402.89 7.37462 -113.85 5.08916 -3790.61 ENERGY: 2943 3211.5708 4046.5376 5595.7120 12.7808 -110894.3854 4901.5363 0.0000 0.0000 0.0000 -93126.2478 0.0000 -93126.2478 -93126.2478 0.0000 -4158.4417 -4150.4134 369451.9076 -4158.4417 -4150.4134 LINE MINIMIZER BRACKET: DX 1.69355e-06 1.5242e-06 DU -0.00105088 0.000989657 DUDX -65.5531 -56.5556 -48.4368 PRESSURE: 2944 -4262.08 -28.5419 -114.075 -28.5419 -4411.64 6.44049 -114.075 6.44049 -3801.6 GPRESSURE: 2944 -4257.74 -27.8982 -112.096 -24.3332 -4402.89 7.37569 -113.84 5.09137 -3790.61 ENERGY: 2944 3211.5669 4046.5379 5595.7121 12.7808 -110894.3820 4901.5354 0.0000 0.0000 0.0000 -93126.2488 0.0000 -93126.2488 -93126.2488 0.0000 -4158.4413 -4150.4163 369451.9076 -4158.4413 -4150.4163 LINE MINIMIZER REDUCING GRADIENT FROM 5318.86 TO 5.31886 PRESSURE: 2945 -4258.15 -29.2525 -112.4 -29.2525 -4406.95 7.00667 -112.4 7.00667 -3798.71 GPRESSURE: 2945 -4257.49 -29.3767 -110.371 -25.8826 -4401.53 7.27279 -113.02 4.54847 -3791.45 ENERGY: 2945 3210.0924 4045.7535 5595.6756 12.7904 -110893.9726 4901.6974 0.0000 0.0000 0.0000 -93127.9633 0.0000 -93127.9633 -93127.9633 0.0000 -4154.6034 -4150.1578 369451.9076 -4154.6034 -4150.1578 PRESSURE: 2946 -4254.52 -29.9966 -110.721 -29.9966 -4402.49 7.54366 -110.721 7.54366 -3796.08 GPRESSURE: 2946 -4257.21 -30.8859 -108.635 -27.4575 -4400.08 7.13636 -112.193 3.96975 -3792.27 ENERGY: 2946 3209.0863 4045.1363 5595.6472 12.8078 -110893.4931 4901.8869 0.0000 0.0000 0.0000 -93128.9288 0.0000 -93128.9288 -93128.9288 0.0000 -4151.0301 -4149.8528 369451.9076 -4151.0301 -4149.8528 PRESSURE: 2947 -4248.34 -31.4545 -107.404 -31.4545 -4394.58 8.65545 -107.404 8.65545 -3791.91 GPRESSURE: 2947 -4256.79 -33.8689 -105.192 -30.5664 -4397.28 6.88375 -110.571 2.83127 -3794.07 ENERGY: 2947 3208.4803 4044.4035 5595.6144 12.8659 -110892.5789 4902.3492 0.0000 0.0000 0.0000 -93128.8656 0.0000 -93128.8656 -93128.8656 0.0000 -4144.9441 -4149.3791 369451.9076 -4144.9441 -4149.3791 LINE MINIMIZER BRACKET: DX 0.000377079 0.000754157 DU -0.965506 0.0632199 DUDX -3528.09 -1735.69 1854.34 PRESSURE: 2948 -4251.4 -30.6549 -109.166 -30.6549 -4398.57 8.04908 -109.166 8.04908 -3793.92 GPRESSURE: 2948 -4257 -32.2759 -107.023 -28.9048 -4398.75 6.99452 -111.446 3.40665 -3793.1 ENERGY: 2948 3208.5633 4044.7033 5595.6275 12.8316 -110893.0636 4902.0934 0.0000 0.0000 0.0000 -93129.2445 0.0000 -93129.2445 -93129.2445 0.0000 -4147.9656 -4149.6191 369451.9076 -4147.9656 -4149.6191 LINE MINIMIZER BRACKET: DX 0.000359706 0.000394451 DU -0.315724 0.378944 DUDX -1735.69 -24.1709 1854.34 PRESSURE: 2949 -4251.08 -30.736 -109.008 -30.736 -4398.17 8.10661 -109.008 8.10661 -3793.74 GPRESSURE: 2949 -4256.98 -32.4373 -106.858 -29.0722 -4398.62 6.97984 -111.379 3.34684 -3793.23 ENERGY: 2949 3208.5319 4044.6651 5595.6258 12.8346 -110893.0287 4902.1176 0.0000 0.0000 0.0000 -93129.2537 0.0000 -93129.2537 -93129.2537 0.0000 -4147.6610 -4149.6084 369451.9076 -4147.6610 -4149.6084 LINE MINIMIZER BRACKET: DX 3.94451e-05 0.000355006 DU -0.00915262 0.388096 DUDX -24.1709 163.643 1854.34 PRESSURE: 2950 -4251.15 -30.7167 -109.045 -30.7167 -4398.25 8.09379 -109.045 8.09379 -3793.77 GPRESSURE: 2950 -4256.98 -32.4014 -106.897 -29.0356 -4398.65 6.98155 -111.398 3.35831 -3793.2 TIMING: 2950 CPU: 33.4079, 0.010921/step Wall: 33.4079, 0.010921/step, 0.0031853 hours remaining, 3774.484375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2950 3208.5380 4044.6729 5595.6262 12.8340 -110893.0347 4902.1126 0.0000 0.0000 0.0000 -93129.2512 0.0000 -93129.2512 -93129.2512 0.0000 -4147.7224 -4149.6093 369451.9076 -4147.7224 -4149.6093 LINE MINIMIZER BRACKET: DX 8.15679e-06 0.000355006 DU -0.00250448 0.388096 DUDX 124.804 163.643 1854.34 PRESSURE: 2951 -4251.08 -30.736 -109.008 -30.736 -4398.17 8.10661 -109.008 8.10661 -3793.74 GPRESSURE: 2951 -4256.98 -32.4373 -106.858 -29.0722 -4398.62 6.97983 -111.379 3.34684 -3793.23 ENERGY: 2951 3208.5319 4044.6651 5595.6258 12.8346 -110893.0287 4902.1176 0.0000 0.0000 0.0000 -93129.2536 0.0000 -93129.2536 -93129.2536 0.0000 -4147.6610 -4149.6084 369451.9076 -4147.6610 -4149.6084 LINE MINIMIZER REDUCING GRADIENT FROM 4735.4 TO 4.7354 PRESSURE: 2952 -4250.61 -29.5941 -108.129 -29.5941 -4395.82 8.64715 -108.129 8.64715 -3793.56 GPRESSURE: 2952 -4256.48 -31.8649 -106.249 -28.9211 -4397.94 7.33624 -110.767 3.95169 -3794.01 ENERGY: 2952 3208.2294 4044.2979 5595.5909 12.8655 -110893.8808 4902.1243 0.0000 0.0000 0.0000 -93130.7727 0.0000 -93130.7727 -93130.7727 0.0000 -4146.6652 -4149.4750 369451.9076 -4146.6652 -4149.4750 PRESSURE: 2953 -4250.41 -28.5417 -107.328 -28.5417 -4393.92 9.19079 -107.328 9.19079 -3793.79 GPRESSURE: 2953 -4255.96 -31.3777 -105.723 -28.8511 -4397.42 7.69371 -110.236 4.55562 -3794.92 ENERGY: 2953 3208.2791 4044.0740 5595.5651 12.8988 -110894.8028 4902.1562 0.0000 0.0000 0.0000 -93131.8296 0.0000 -93131.8296 -93131.8296 0.0000 -4146.0409 -4149.4326 369451.9076 -4146.0409 -4149.4326 PRESSURE: 2954 -4250.86 -26.291 -105.612 -26.291 -4391.04 10.2546 -105.612 10.2546 -3795.05 GPRESSURE: 2954 -4254.95 -30.2417 -104.541 -28.5438 -4396.44 8.37606 -109.062 5.73727 -3796.72 ENERGY: 2954 3209.4343 4044.0556 5595.5411 12.9728 -110896.6120 4902.2967 0.0000 0.0000 0.0000 -93132.3115 0.0000 -93132.3115 -93132.3115 0.0000 -4145.6513 -4149.3696 369451.9076 -4145.6513 -4149.3696 PRESSURE: 2955 -4255.65 -22.0689 -102.101 -22.0689 -4388.99 12.3383 -102.101 12.3383 -3801.33 GPRESSURE: 2955 -4253.46 -28.1616 -102.083 -28.0867 -4394.81 9.65396 -106.641 8.0155 -3800.75 ENERGY: 2955 3215.9651 4045.7388 5595.6048 13.1503 -110900.4301 4902.8911 0.0000 0.0000 0.0000 -93127.0800 0.0000 -93127.0800 -93127.0800 0.0000 -4148.6559 -4149.6762 369451.9076 -4148.6559 -4149.6762 LINE MINIMIZER BRACKET: DX 0.000768841 0.00153768 DU -0.481906 5.23144 DUDX -1990.22 756.802 6262.32 PRESSURE: 2956 -4250.6 -26.9186 -106.076 -26.9186 -4391.69 9.97246 -106.076 9.97246 -3794.56 GPRESSURE: 2956 -4255.2 -30.5674 -104.856 -28.6404 -4396.68 8.19939 -109.374 5.42756 -3796.19 ENERGY: 2956 3208.9786 4044.0037 5595.5440 12.9516 -110896.0953 4902.2481 0.0000 0.0000 0.0000 -93132.3694 0.0000 -93132.3694 -93132.3694 0.0000 -4145.6164 -4149.3573 369451.9076 -4145.6164 -4149.3573 LINE MINIMIZER BRACKET: DX 0.00055857 0.000210271 DU -0.539848 0.0579423 DUDX -1990.22 5.31731 756.802 PRESSURE: 2957 -4250.55 -27.0919 -106.219 -27.0919 -4391.88 9.89484 -106.219 9.89484 -3794.45 GPRESSURE: 2957 -4255.26 -30.6603 -104.962 -28.6742 -4396.75 8.14916 -109.477 5.34248 -3796.05 ENERGY: 2957 3208.8752 4043.9971 5595.5452 12.9460 -110895.9604 4902.2364 0.0000 0.0000 0.0000 -93132.3604 0.0000 -93132.3604 -93132.3604 0.0000 -4145.6246 -4149.3567 369451.9076 -4145.6246 -4149.3567 LINE MINIMIZER BRACKET: DX 5.5857e-05 0.000210271 DU -0.00905543 0.0579423 DUDX -194.269 5.31731 756.802 PRESSURE: 2958 -4250.6 -26.9334 -106.089 -26.9334 -4391.71 9.95664 -106.089 9.95664 -3794.54 GPRESSURE: 2958 -4255.21 -30.5741 -104.865 -28.6413 -4396.69 8.18636 -109.383 5.41084 -3796.17 ENERGY: 2958 3208.9679 4044.0029 5595.5441 12.9510 -110896.0817 4902.2469 0.0000 0.0000 0.0000 -93132.3689 0.0000 -93132.3689 -93132.3689 0.0000 -4145.6168 -4149.3570 369451.9076 -4145.6168 -4149.3570 LINE MINIMIZER BRACKET: DX 5.5857e-06 0.000210271 DU -0.00055237 0.0579423 DUDX -14.6522 5.31731 756.802 PRESSURE: 2959 -4250.6 -26.9217 -106.075 -26.9217 -4391.69 9.96907 -106.075 9.96907 -3794.56 GPRESSURE: 2959 -4255.2 -30.5698 -104.855 -28.642 -4396.68 8.19659 -109.373 5.42414 -3796.19 ENERGY: 2959 3208.9775 4044.0036 5595.5440 12.9515 -110896.0923 4902.2479 0.0000 0.0000 0.0000 -93132.3677 0.0000 -93132.3677 -93132.3677 0.0000 -4145.6147 -4149.3556 369451.9076 -4145.6147 -4149.3556 LINE MINIMIZER BRACKET: DX 5.5857e-07 0.000210271 DU -0.00171954 0.0579423 DUDX 3.32629 5.31731 756.802 PRESSURE: 2960 -4250.6 -26.9186 -106.076 -26.9186 -4391.69 9.97246 -106.076 9.97246 -3794.56 GPRESSURE: 2960 -4255.2 -30.5674 -104.856 -28.6404 -4396.68 8.19939 -109.374 5.42756 -3796.19 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2960 3208.9786 4044.0037 5595.5440 12.9516 -110896.0953 4902.2481 0.0000 0.0000 0.0000 -93132.3694 0.0000 -93132.3694 -93132.3694 0.0000 -4145.6164 -4149.3573 369451.9076 -4145.6164 -4149.3573 LINE MINIMIZER REDUCING GRADIENT FROM 4937.82 TO 4.93782 PRESSURE: 2961 -4255.17 -27.7154 -107.43 -27.7154 -4399.07 7.09942 -107.43 7.09942 -3797.65 GPRESSURE: 2961 -4253.13 -30.6095 -105.175 -29.9851 -4398.34 6.52736 -109.279 4.8162 -3792.48 ENERGY: 2961 3210.3018 4044.7911 5595.4756 12.9658 -110900.8956 4902.4847 0.0000 0.0000 0.0000 -93134.8766 0.0000 -93134.8766 -93134.8766 0.0000 -4150.6289 -4147.9826 369451.9076 -4150.6289 -4147.9826 PRESSURE: 2962 -4260.78 -28.5983 -108.804 -28.5983 -4407.77 4.26603 -108.804 4.26603 -3802.08 GPRESSURE: 2962 -4251 -30.7095 -105.507 -31.3649 -4400.23 4.87908 -109.193 4.23476 -3788.97 ENERGY: 2962 3213.4244 4046.2231 5595.4444 13.0043 -110905.6914 4902.8213 0.0000 0.0000 0.0000 -93134.7739 0.0000 -93134.7739 -93134.7739 0.0000 -4156.8760 -4146.7350 369451.9076 -4156.8760 -4146.7350 LINE MINIMIZER BRACKET: DX 0.000749768 0.000749768 DU -2.50723 0.102709 DUDX -4937.82 -1499.9 1940.93 PRESSURE: 2963 -4257.65 -28.1142 -108.074 -28.1142 -4402.91 5.78917 -108.074 5.78917 -3799.56 GPRESSURE: 2963 -4252.2 -30.6531 -105.343 -30.6141 -4399.2 5.76006 -109.255 4.53964 -3790.89 ENERGY: 2963 3211.5091 4045.3671 5595.4567 12.9805 -110903.1262 4902.6264 0.0000 0.0000 0.0000 -93135.1865 0.0000 -93135.1865 -93135.1865 0.0000 -4153.3721 -4147.4300 369451.9076 -4153.3721 -4147.4300 LINE MINIMIZER BRACKET: DX 0.000343511 0.000406257 DU -0.309832 0.41254 DUDX -1499.9 76.1487 1940.93 PRESSURE: 2964 -4257.39 -28.0827 -107.999 -28.0827 -4402.51 5.91264 -107.999 5.91264 -3799.38 GPRESSURE: 2964 -4252.29 -30.6575 -105.317 -30.5599 -4399.12 5.82833 -109.248 4.56024 -3791.07 ENERGY: 2964 3211.3714 4045.3034 5595.4582 12.9788 -110902.9100 4902.6113 0.0000 0.0000 0.0000 -93135.1869 0.0000 -93135.1869 -93135.1869 0.0000 -4153.0932 -4147.4916 369451.9076 -4153.0932 -4147.4916 LINE MINIMIZER BRACKET: DX 0.00030916 3.43511e-05 DU -0.31028 0.000448403 DUDX -1499.9 -81.5123 76.1487 PRESSURE: 2965 -4257.51 -28.0843 -108.031 -28.0843 -4402.69 5.8669 -108.031 5.8669 -3799.46 GPRESSURE: 2965 -4252.26 -30.6434 -105.328 -30.5714 -4399.17 5.80665 -109.25 4.55912 -3791 ENERGY: 2965 3211.4303 4045.3307 5595.4576 12.9795 -110903.0105 4902.6177 0.0000 0.0000 0.0000 -93135.1947 0.0000 -93135.1947 -93135.1947 0.0000 -4153.2207 -4147.4727 369451.9076 -4153.2207 -4147.4727 LINE MINIMIZER BRACKET: DX 1.48047e-05 1.95464e-05 DU -0.00775635 0.00820475 DUDX -81.5123 -13.5275 76.1487 PRESSURE: 2966 -4257.53 -28.0862 -108.034 -28.0862 -4402.72 5.85922 -108.034 5.85922 -3799.48 GPRESSURE: 2966 -4252.26 -30.6432 -105.327 -30.5748 -4399.17 5.80239 -109.249 4.55732 -3790.99 ENERGY: 2966 3211.4381 4045.3343 5595.4575 12.9796 -110903.0272 4902.6186 0.0000 0.0000 0.0000 -93135.1991 0.0000 -93135.1991 -93135.1991 0.0000 -4153.2413 -4147.4738 369451.9076 -4153.2413 -4147.4738 LINE MINIMIZER BRACKET: DX 1.95464e-06 1.75918e-05 DU -0.00446571 0.0126705 DUDX -13.5275 -4.56369 76.1487 LINE MINIMIZER REDUCING GRADIENT FROM 4539.75 TO 4.53975 PRESSURE: 2967 -4257.59 -28.3714 -107.672 -28.3714 -4405.56 6.20551 -107.672 6.20551 -3802.65 GPRESSURE: 2967 -4251.72 -30.6928 -104.869 -30.8202 -4400.9 6.72328 -109.017 6.0842 -3793.5 ENERGY: 2967 3211.0072 4045.4715 5595.3873 12.9867 -110904.3596 4902.9077 0.0000 0.0000 0.0000 -93136.5992 0.0000 -93136.5992 -93136.5992 0.0000 -4155.2663 -4148.7069 369451.9076 -4155.2663 -4148.7069 PRESSURE: 2968 -4257.96 -28.5946 -107.336 -28.5946 -4408.63 6.47231 -107.336 6.47231 -3806.21 GPRESSURE: 2968 -4251.24 -30.678 -104.431 -30.9934 -4402.59 7.56225 -108.807 7.52927 -3796.15 ENERGY: 2968 3211.0773 4045.7642 5595.3227 13.0000 -110905.7071 4903.2203 0.0000 0.0000 0.0000 -93137.3226 0.0000 -93137.3226 -93137.3226 0.0000 -4157.6009 -4149.9933 369451.9076 -4157.6009 -4149.9933 PRESSURE: 2969 -4259.64 -29.0576 -106.644 -29.0576 -4415.82 7.00455 -106.644 7.00455 -3814.17 GPRESSURE: 2969 -4250.48 -30.6374 -103.506 -31.3361 -4406.26 9.23549 -108.359 10.4023 -3801.5 ENERGY: 2969 3212.7212 4046.8167 5595.2099 13.0454 -110908.4601 4903.9162 0.0000 0.0000 0.0000 -93136.7508 0.0000 -93136.7508 -93136.7508 0.0000 -4163.2112 -4152.7439 369451.9076 -4163.2112 -4152.7439 LINE MINIMIZER BRACKET: DX 0.000384542 0.000769085 DU -0.72344 0.571886 DUDX -2757.8 -974.913 2593.94 PRESSURE: 2970 -4258.28 -28.6952 -107.148 -28.6952 -4410.51 6.64434 -107.148 6.64434 -3808.37 GPRESSURE: 2970 -4250.97 -30.6394 -104.181 -31.0602 -4403.58 8.05877 -108.688 8.36385 -3797.66 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2970 3211.3399 4045.9995 5595.2884 13.0104 -110906.4687 4903.4080 0.0000 0.0000 0.0000 -93137.4225 0.0000 -93137.4225 -93137.4225 0.0000 -4159.0528 -4150.7373 369451.9076 -4159.0528 -4150.7373 LINE MINIMIZER BRACKET: DX 0.000218152 0.000550933 DU -0.0998844 0.67177 DUDX -974.913 37.0978 2593.94 PRESSURE: 2971 -4258.26 -28.6879 -107.153 -28.6879 -4410.32 6.62805 -107.153 6.62805 -3808.15 GPRESSURE: 2971 -4251 -30.6463 -104.192 -31.0552 -4403.49 8.01014 -108.685 8.28261 -3797.51 ENERGY: 2971 3211.3064 4045.9737 5595.2918 13.0092 -110906.3974 4903.3889 0.0000 0.0000 0.0000 -93137.4274 0.0000 -93137.4274 -93137.4274 0.0000 -4158.9085 -4150.6672 369451.9076 -4158.9085 -4150.6672 LINE MINIMIZER BRACKET: DX 0.000196337 2.18152e-05 DU -0.104787 0.00490254 DUDX -974.913 -64.2145 37.0978 PRESSURE: 2972 -4258.26 -28.6891 -107.152 -28.6891 -4410.35 6.62907 -107.152 6.62907 -3808.17 GPRESSURE: 2972 -4251 -30.6458 -104.19 -31.0562 -4403.5 8.01471 -108.685 8.29104 -3797.53 ENERGY: 2972 3211.3100 4045.9765 5595.2914 13.0094 -110906.4067 4903.3910 0.0000 0.0000 0.0000 -93137.4284 0.0000 -93137.4284 -93137.4284 0.0000 -4158.9259 -4150.6764 369451.9076 -4158.9259 -4150.6764 LINE MINIMIZER BRACKET: DX 2.42408e-06 1.93911e-05 DU -0.000945146 0.00584768 DUDX -64.2145 -52.9665 37.0978 PRESSURE: 2973 -4258.27 -28.6876 -107.153 -28.6876 -4410.37 6.63035 -107.153 6.63035 -3808.19 GPRESSURE: 2973 -4251 -30.6431 -104.19 -31.0544 -4403.51 8.01885 -108.687 8.29816 -3797.54 ENERGY: 2973 3211.3129 4045.9788 5595.2911 13.0095 -110906.4146 4903.3927 0.0000 0.0000 0.0000 -93137.4295 0.0000 -93137.4295 -93137.4295 0.0000 -4158.9403 -4150.6843 369451.9076 -4158.9403 -4150.6843 LINE MINIMIZER BRACKET: DX 1.93911e-06 1.7452e-05 DU -0.00116357 0.00701125 DUDX -52.9665 -43.9822 37.0978 PRESSURE: 2974 -4258.27 -28.6899 -107.154 -28.6899 -4410.38 6.63312 -107.154 6.63312 -3808.2 GPRESSURE: 2974 -4251 -30.6441 -104.191 -31.0565 -4403.52 8.02419 -108.689 8.3059 -3797.55 ENERGY: 2974 3211.3156 4045.9808 5595.2908 13.0096 -110906.4188 4903.3943 0.0000 0.0000 0.0000 -93137.4277 0.0000 -93137.4277 -93137.4277 0.0000 -4158.9504 -4150.6885 369451.9076 -4158.9504 -4150.6885 LINE MINIMIZER BRACKET: DX 1.93911e-06 1.7452e-06 DU -0.00116357 0.00178643 DUDX -52.9665 -43.9822 -35.9043 PRESSURE: 2975 -4258.27 -28.6876 -107.153 -28.6876 -4410.37 6.63035 -107.153 6.63035 -3808.19 GPRESSURE: 2975 -4251 -30.6431 -104.19 -31.0544 -4403.51 8.01885 -108.687 8.29816 -3797.54 ENERGY: 2975 3211.3129 4045.9788 5595.2911 13.0095 -110906.4145 4903.3927 0.0000 0.0000 0.0000 -93137.4295 0.0000 -93137.4295 -93137.4295 0.0000 -4158.9403 -4150.6843 369451.9076 -4158.9403 -4150.6843 LINE MINIMIZER REDUCING GRADIENT FROM 4466.84 TO 4.46684 PRESSURE: 2976 -4256.51 -28.4063 -106.292 -28.4063 -4407.21 6.57225 -106.292 6.57225 -3804.07 GPRESSURE: 2976 -4252.27 -30.7689 -103.9 -31.1056 -4403.16 7.72884 -108.666 8.53052 -3797.74 ENERGY: 2976 3209.9913 4045.9099 5595.1966 12.9956 -110906.4290 4903.3969 0.0000 0.0000 0.0000 -93138.9387 0.0000 -93138.9387 -93138.9387 0.0000 -4155.9290 -4151.0567 369451.9076 -4155.9290 -4151.0567 PRESSURE: 2977 -4255.05 -28.1622 -105.42 -28.1622 -4404.24 6.46231 -105.42 6.46231 -3800.21 GPRESSURE: 2977 -4253.6 -30.9289 -103.598 -31.1871 -4402.73 7.37572 -108.629 8.70858 -3797.94 ENERGY: 2977 3208.9653 4045.9741 5595.1080 12.9844 -110906.4251 4903.4222 0.0000 0.0000 0.0000 -93139.9711 0.0000 -93139.9711 -93139.9711 0.0000 -4153.1645 -4151.4226 369451.9076 -4153.1645 -4151.4226 PRESSURE: 2978 -4252.81 -27.6154 -103.735 -27.6154 -4399.23 6.46007 -103.735 6.46007 -3793.42 GPRESSURE: 2978 -4256.21 -31.1786 -103.024 -31.2651 -4402.03 6.86937 -108.592 9.25704 -3798.52 ENERGY: 2978 3207.8008 4046.5017 5594.9488 12.9702 -110906.4683 4903.5368 0.0000 0.0000 0.0000 -93140.7100 0.0000 -93140.7100 -93140.7100 0.0000 -4148.4863 -4152.2546 369451.9076 -4148.4863 -4152.2546 PRESSURE: 2979 -4251.49 -26.6273 -100.493 -26.6273 -4392.12 6.44635 -100.493 6.44635 -3783.09 GPRESSURE: 2979 -4261.66 -31.7478 -101.905 -31.4603 -4400.45 5.71634 -108.56 10.2394 -3799.9 ENERGY: 2979 3209.0267 4049.1540 5594.7027 12.9746 -110906.4735 4904.0279 0.0000 0.0000 0.0000 -93136.5877 0.0000 -93136.5877 -93136.5877 0.0000 -4142.2313 -4154.0005 369451.9076 -4142.2313 -4154.0005 LINE MINIMIZER BRACKET: DX 0.000762634 0.00152527 DU -0.738885 4.12232 DUDX -2096.1 277.942 5043.42 PRESSURE: 2980 -4253 -27.6565 -103.925 -27.6565 -4399.72 6.46306 -103.925 6.46306 -3794.12 GPRESSURE: 2980 -4255.91 -31.1312 -103.092 -31.239 -4402.1 6.92958 -108.6 9.1984 -3798.45 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2980 3207.8720 4046.4165 5594.9654 12.9712 -110906.4573 4903.5198 0.0000 0.0000 0.0000 -93140.7124 0.0000 -93140.7124 -93140.7124 0.0000 -4148.9486 -4152.1520 369451.9076 -4148.9486 -4152.1520 LINE MINIMIZER BRACKET: DX 0.000677629 8.50048e-05 DU -0.741319 0.00243311 DUDX -2096.1 13.1477 277.942 PRESSURE: 2981 -4253.13 -27.709 -104.065 -27.709 -4400.16 6.46666 -104.065 6.46666 -3794.69 GPRESSURE: 2981 -4255.64 -31.1125 -103.133 -31.2382 -4402.18 6.97902 -108.596 9.15402 -3798.4 ENERGY: 2981 3207.9393 4046.3533 5594.9788 12.9722 -110906.4511 4903.5070 0.0000 0.0000 0.0000 -93140.7005 0.0000 -93140.7005 -93140.7005 0.0000 -4149.3293 -4152.0734 369451.9076 -4149.3293 -4152.0734 LINE MINIMIZER BRACKET: DX 6.77629e-05 8.50048e-05 DU -0.0118715 0.00243311 DUDX -197.964 13.1477 277.942 PRESSURE: 2982 -4253.01 -27.6602 -103.94 -27.6602 -4399.77 6.46028 -103.94 6.46028 -3794.18 GPRESSURE: 2982 -4255.88 -31.1276 -103.097 -31.2376 -4402.1 6.93193 -108.601 9.19069 -3798.45 ENERGY: 2982 3207.8783 4046.4100 5594.9667 12.9713 -110906.4565 4903.5185 0.0000 0.0000 0.0000 -93140.7117 0.0000 -93140.7117 -93140.7117 0.0000 -4148.9861 -4152.1440 369451.9076 -4148.9861 -4152.1440 LINE MINIMIZER BRACKET: DX 6.77629e-06 8.50048e-05 DU -0.000730945 0.00243311 DUDX -7.97613 13.1477 277.942 PRESSURE: 2983 -4253 -27.6569 -103.927 -27.6569 -4399.73 6.4631 -103.927 6.4631 -3794.13 GPRESSURE: 2983 -4255.9 -31.1309 -103.092 -31.2389 -4402.1 6.93008 -108.601 9.19796 -3798.45 ENERGY: 2983 3207.8726 4046.4158 5594.9655 12.9713 -110906.4573 4903.5196 0.0000 0.0000 0.0000 -93140.7124 0.0000 -93140.7124 -93140.7124 0.0000 -4148.9524 -4152.1513 369451.9076 -4148.9524 -4152.1513 LINE MINIMIZER BRACKET: DX 6.09866e-06 6.77629e-07 DU -0.00075016 1.92154e-05 DUDX -7.97613 11.0365 13.1477 PRESSURE: 2984 -4253 -27.6573 -103.928 -27.6573 -4399.73 6.46315 -103.928 6.46315 -3794.14 GPRESSURE: 2984 -4255.9 -31.1307 -103.093 -31.2388 -4402.1 6.93054 -108.601 9.19758 -3798.45 ENERGY: 2984 3207.8732 4046.4153 5594.9656 12.9713 -110906.4573 4903.5195 0.0000 0.0000 0.0000 -93140.7124 0.0000 -93140.7124 -93140.7124 0.0000 -4148.9559 -4152.1506 369451.9076 -4148.9559 -4152.1506 LINE MINIMIZER BRACKET: DX 6.09866e-07 6.77629e-07 DU -1.0587e-05 1.92154e-05 DUDX 9.13659 11.0365 13.1477 PRESSURE: 2985 -4253 -27.6569 -103.927 -27.6569 -4399.73 6.4631 -103.927 6.4631 -3794.13 GPRESSURE: 2985 -4255.9 -31.1309 -103.092 -31.2389 -4402.1 6.93008 -108.601 9.19796 -3798.45 ENERGY: 2985 3207.8726 4046.4158 5594.9655 12.9713 -110906.4573 4903.5196 0.0000 0.0000 0.0000 -93140.7124 0.0000 -93140.7124 -93140.7124 0.0000 -4148.9524 -4152.1513 369451.9076 -4148.9524 -4152.1513 LINE MINIMIZER REDUCING GRADIENT FROM 4811.99 TO 4.81199 PRESSURE: 2986 -4251.1 -31.7754 -105.565 -31.7754 -4402.97 4.01322 -105.565 4.01322 -3793.35 GPRESSURE: 2986 -4254.11 -33.8479 -105.256 -34.7016 -4404.59 4.6225 -109.514 7.87839 -3797.44 ENERGY: 2986 3207.4721 4047.4628 5594.7947 12.9259 -110909.6573 4903.8865 0.0000 0.0000 0.0000 -93143.1154 0.0000 -93143.1154 -93143.1154 0.0000 -4149.1383 -4152.0482 369451.9076 -4149.1383 -4152.0482 PRESSURE: 2987 -4250.31 -35.8825 -107.267 -35.8825 -4407.28 1.51604 -107.267 1.51604 -3793.79 GPRESSURE: 2987 -4252.33 -36.5303 -107.458 -38.1224 -4407.05 2.25241 -110.477 6.49421 -3796.54 ENERGY: 2987 3208.6001 4049.0415 5594.6540 12.8943 -110912.8080 4904.3489 0.0000 0.0000 0.0000 -93143.2692 0.0000 -93143.2692 -93143.2692 0.0000 -4150.4601 -4151.9740 369451.9076 -4150.4601 -4151.9740 PRESSURE: 2988 -4252.31 -44.3413 -110.679 -44.3413 -4419.58 -3.43595 -110.679 -3.43595 -3798.49 GPRESSURE: 2988 -4249.03 -42.0632 -111.81 -45.0946 -4412.25 -2.48869 -112.371 3.69996 -3795.27 ENERGY: 2988 3215.4518 4053.7949 5594.4630 12.8731 -110919.2335 4905.5695 0.0000 0.0000 0.0000 -93137.0812 0.0000 -93137.0812 -93137.0812 0.0000 -4156.7912 -4152.1866 369451.9076 -4156.7912 -4152.1866 LINE MINIMIZER BRACKET: DX 0.000718446 0.00143689 DU -0.153797 6.18802 DUDX -1787.35 1243.84 7331.97 PRESSURE: 2989 -4250.45 -34.1036 -106.552 -34.1036 -4405.29 2.57707 -106.552 2.57707 -3793.44 GPRESSURE: 2989 -4253.02 -35.3639 -106.532 -36.6381 -4405.98 3.26292 -110.08 7.08498 -3796.9 ENERGY: 2989 3207.9319 4048.3030 5594.7103 12.9061 -110911.4374 4904.1398 0.0000 0.0000 0.0000 -93143.4463 0.0000 -93143.4463 -93143.4463 0.0000 -4149.7234 -4151.9673 369451.9076 -4149.7234 -4151.9673 LINE MINIMIZER BRACKET: DX 0.000411969 0.000306477 DU -0.330911 0.177114 DUDX -1787.35 -49.9058 1243.84 PRESSURE: 2990 -4250.43 -34.2814 -106.618 -34.2814 -4405.48 2.47735 -106.618 2.47735 -3793.46 GPRESSURE: 2990 -4252.96 -35.4796 -106.619 -36.7863 -4406.09 3.1686 -110.112 7.03284 -3796.85 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2990 3207.9862 4048.3725 5594.7044 12.9048 -110911.5746 4904.1599 0.0000 0.0000 0.0000 -93143.4468 0.0000 -93143.4468 -93143.4468 0.0000 -4149.7874 -4151.9676 369451.9076 -4149.7874 -4151.9676 LINE MINIMIZER BRACKET: DX 3.06477e-05 0.000275829 DU -0.000429185 0.177543 DUDX -49.9058 79.3491 1243.84 PRESSURE: 2991 -4250.43 -34.2023 -106.592 -34.2023 -4405.4 2.52252 -106.592 2.52252 -3793.45 GPRESSURE: 2991 -4252.98 -35.4276 -106.584 -36.7195 -4406.05 3.21131 -110.1 7.05786 -3796.87 ENERGY: 2991 3207.9628 4048.3428 5594.7069 12.9054 -110911.5172 4904.1513 0.0000 0.0000 0.0000 -93143.4480 0.0000 -93143.4480 -93143.4480 0.0000 -4149.7609 -4151.9685 369451.9076 -4149.7609 -4151.9685 LINE MINIMIZER BRACKET: DX 1.76226e-05 1.30251e-05 DU -0.00165605 0.00122686 DUDX -49.9058 24.4227 79.3491 PRESSURE: 2992 -4250.43 -34.1938 -106.588 -34.1938 -4405.39 2.52696 -106.588 2.52696 -3793.45 GPRESSURE: 2992 -4252.98 -35.4226 -106.578 -36.7127 -4406.04 3.21558 -110.098 7.05971 -3796.88 ENERGY: 2992 3207.9596 4048.3387 5594.7073 12.9054 -110911.5090 4904.1501 0.0000 0.0000 0.0000 -93143.4479 0.0000 -93143.4479 -93143.4479 0.0000 -4149.7570 -4151.9685 369451.9076 -4149.7570 -4151.9685 LINE MINIMIZER BRACKET: DX 1.81759e-06 1.30251e-05 DU -8.71868e-05 0.00122686 DUDX 16.7647 24.4227 79.3491 PRESSURE: 2993 -4250.43 -34.2023 -106.592 -34.2023 -4405.4 2.52252 -106.592 2.52252 -3793.45 GPRESSURE: 2993 -4252.98 -35.4276 -106.584 -36.7195 -4406.05 3.2113 -110.1 7.05786 -3796.87 ENERGY: 2993 3207.9628 4048.3428 5594.7069 12.9054 -110911.5172 4904.1513 0.0000 0.0000 0.0000 -93143.4480 0.0000 -93143.4480 -93143.4480 0.0000 -4149.7609 -4151.9685 369451.9076 -4149.7609 -4151.9685 LINE MINIMIZER REDUCING GRADIENT FROM 4688.26 TO 4.68826 PRESSURE: 2994 -4253.24 -33.7351 -106.787 -33.7351 -4404.96 5.37731 -106.787 5.37731 -3799.52 GPRESSURE: 2994 -4252.51 -32.7145 -106.836 -34.6855 -4400.21 5.33688 -109.614 9.72247 -3797.49 ENERGY: 2994 3209.5795 4048.8208 5594.5705 12.9140 -110916.1638 4904.6921 0.0000 0.0000 0.0000 -93145.5869 0.0000 -93145.5869 -93145.5869 0.0000 -4152.5742 -4150.0720 369451.9076 -4152.5742 -4150.0720 PRESSURE: 2995 -4257.2 -33.3356 -106.998 -33.3356 -4405.85 8.21053 -106.998 8.21053 -3806.92 GPRESSURE: 2995 -4252.14 -30.0401 -107.089 -32.6661 -4394.62 7.4344 -109.13 12.3586 -3798.43 ENERGY: 2995 3212.9581 4049.8285 5594.4585 12.9399 -110920.8972 4905.3242 0.0000 0.0000 0.0000 -93145.3879 0.0000 -93145.3879 -93145.3879 0.0000 -4156.6579 -4148.3948 369451.9076 -4156.6579 -4148.3948 LINE MINIMIZER BRACKET: DX 0.000717786 0.000717786 DU -2.13892 0.198963 DUDX -4688.26 -1347.74 1997.55 PRESSURE: 2996 -4254.73 -33.5862 -106.857 -33.5862 -4405.21 6.56921 -106.857 6.56921 -3802.44 GPRESSURE: 2996 -4252.33 -31.6238 -106.925 -33.8729 -4397.9 6.22322 -109.397 10.8327 -3797.85 ENERGY: 2996 3210.7668 4049.1744 5594.5211 12.9226 -110918.1283 4904.9430 0.0000 0.0000 0.0000 -93145.8004 0.0000 -93145.8004 -93145.8004 0.0000 -4154.1263 -4149.3624 369451.9076 -4154.1263 -4149.3624 LINE MINIMIZER BRACKET: DX 0.000297671 0.000420115 DU -0.213486 0.412449 DUDX -1347.74 38.8421 1997.55 PRESSURE: 2997 -4254.59 -33.5953 -106.839 -33.5953 -4405.2 6.44479 -106.839 6.44479 -3802.13 GPRESSURE: 2997 -4252.36 -31.7274 -106.905 -33.9483 -4398.16 6.12971 -109.408 10.7168 -3797.81 ENERGY: 2997 3210.6344 4049.1350 5594.5259 12.9216 -110917.9434 4904.9172 0.0000 0.0000 0.0000 -93145.8093 0.0000 -93145.8093 -93145.8093 0.0000 -4153.9740 -4149.4444 369451.9076 -4153.9740 -4149.4444 LINE MINIMIZER BRACKET: DX 0.000267904 2.97671e-05 DU -0.222427 0.00894158 DUDX -1347.74 -99.8465 38.8421 PRESSURE: 2998 -4254.61 -33.5896 -106.845 -33.5896 -4405.2 6.46049 -106.845 6.46049 -3802.17 GPRESSURE: 2998 -4252.36 -31.7102 -106.911 -33.9346 -4398.13 6.14175 -109.411 10.7314 -3797.82 ENERGY: 2998 3210.6508 4049.1398 5594.5253 12.9218 -110917.9684 4904.9204 0.0000 0.0000 0.0000 -93145.8104 0.0000 -93145.8104 -93145.8104 0.0000 -4153.9950 -4149.4361 369451.9076 -4153.9950 -4149.4361 LINE MINIMIZER BRACKET: DX 3.71302e-06 2.6054e-05 DU -0.00107809 0.0100197 DUDX -99.8465 -82.5423 38.8421 PRESSURE: 2999 -4254.62 -33.5861 -106.843 -33.5861 -4405.2 6.47399 -106.843 6.47399 -3802.2 GPRESSURE: 2999 -4252.36 -31.6985 -106.909 -33.9252 -4398.11 6.15266 -109.407 10.7442 -3797.82 ENERGY: 2999 3210.6623 4049.1433 5594.5249 12.9218 -110917.9833 4904.9227 0.0000 0.0000 0.0000 -93145.8084 0.0000 -93145.8084 -93145.8084 0.0000 -4154.0068 -4149.4276 369451.9076 -4154.0068 -4149.4276 LINE MINIMIZER BRACKET: DX 3.71302e-06 2.6054e-06 DU -0.00107809 0.00197894 DUDX -99.8465 -82.5423 -70.3986 PRESSURE: 3000 -4254.61 -33.5896 -106.845 -33.5896 -4405.2 6.46049 -106.845 6.46049 -3802.17 GPRESSURE: 3000 -4252.36 -31.7102 -106.911 -33.9346 -4398.13 6.14176 -109.411 10.7314 -3797.82 TIMING: 3000 CPU: 33.966, 0.0111622/step Wall: 33.966, 0.0111622/step, 0.00310061 hours remaining, 3780.484375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3000 3210.6508 4049.1398 5594.5253 12.9218 -110917.9684 4904.9204 0.0000 0.0000 0.0000 -93145.8104 0.0000 -93145.8104 -93145.8104 0.0000 -4153.9950 -4149.4361 369451.9076 -4153.9950 -4149.4361 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3000 LINE MINIMIZER REDUCING GRADIENT FROM 4796.79 TO 4.79679 WRITING COORDINATES TO DCD FILE AT STEP 3000 WRITING COORDINATES TO RESTART FILE AT STEP 3000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3001 -4253.94 -34.2548 -104.715 -34.2548 -4405.35 6.39943 -104.715 6.39943 -3799.76 GPRESSURE: 3001 -4252.22 -31.8393 -104.903 -33.9616 -4398.54 4.96052 -107.075 9.84716 -3796.32 ENERGY: 3001 3210.5427 4048.7439 5594.4637 12.9171 -110918.8638 4904.9863 0.0000 0.0000 0.0000 -93147.2102 0.0000 -93147.2102 -93147.2102 0.0000 -4153.0176 -4149.0292 369451.9076 -4153.0176 -4149.0292 PRESSURE: 3002 -4253.58 -34.9231 -102.593 -34.9231 -4405.87 6.34491 -102.593 6.34491 -3797.64 GPRESSURE: 3002 -4252.13 -31.9611 -102.901 -33.9857 -4399.06 3.78248 -104.74 8.96408 -3794.86 ENERGY: 3002 3210.8453 4048.4799 5594.4067 12.9160 -110919.7933 4905.0750 0.0000 0.0000 0.0000 -93148.0704 0.0000 -93148.0704 -93148.0704 0.0000 -4152.3619 -4148.6815 369451.9076 -4152.3619 -4148.6815 PRESSURE: 3003 -4253.74 -36.3123 -98.3285 -36.3123 -4407.84 6.16597 -98.3285 6.16597 -3794.18 GPRESSURE: 3003 -4252.06 -32.2251 -98.8539 -34.0416 -4400.19 1.33257 -100.034 7.11086 -3791.98 ENERGY: 3003 3212.6837 4048.3478 5594.3062 12.9245 -110921.6617 4905.3219 0.0000 0.0000 0.0000 -93148.0776 0.0000 -93148.0776 -93148.0776 0.0000 -4151.9184 -4148.0746 369451.9076 -4151.9184 -4148.0746 PRESSURE: 3004 -4257.54 -39.3634 -89.906 -39.3634 -4415.15 5.93551 -89.906 5.93551 -3790.64 GPRESSURE: 3004 -4252.31 -32.8758 -90.7707 -34.2835 -4402.58 -3.54265 -90.6674 3.43477 -3786.58 ENERGY: 3004 3221.3058 4049.6654 5594.1590 12.9845 -110925.3858 4906.1033 0.0000 0.0000 0.0000 -93141.1679 0.0000 -93141.1679 -93141.1679 0.0000 -4154.4451 -4147.1563 369451.9076 -4154.4451 -4147.1563 LINE MINIMIZER BRACKET: DX 0.000706006 0.00141201 DU -0.00719974 6.90969 DUDX -1586.18 1631.88 8099.65 PRESSURE: 3005 -4253.45 -35.6365 -100.481 -35.6365 -4406.64 6.25039 -100.481 6.25039 -3795.7 GPRESSURE: 3005 -4252.02 -32.1145 -100.903 -34.0333 -4399.55 2.54968 -102.411 8.02967 -3793.34 ENERGY: 3005 3211.5646 4048.3475 5594.3538 12.9184 -110920.6739 4905.1875 0.0000 0.0000 0.0000 -93148.3020 0.0000 -93148.3020 -93148.3020 0.0000 -4151.9337 -4148.3016 369451.9076 -4151.9337 -4148.3016 LINE MINIMIZER BRACKET: DX 0.000355195 0.000350811 DU -0.231585 0.224386 DUDX -1586.18 31.6868 1631.88 PRESSURE: 3006 -4253.47 -35.5745 -100.7 -35.5745 -4406.56 6.27335 -100.7 6.27335 -3795.88 GPRESSURE: 3006 -4252.05 -32.1094 -101.112 -34.0381 -4399.5 2.68676 -102.654 8.137 -3793.48 ENERGY: 3006 3211.4739 4048.3547 5594.3589 12.9180 -110920.5902 4905.1752 0.0000 0.0000 0.0000 -93148.3094 0.0000 -93148.3094 -93148.3094 0.0000 -4151.9681 -4148.3431 369451.9076 -4151.9681 -4148.3431 LINE MINIMIZER BRACKET: DX 0.000319676 3.55195e-05 DU -0.238994 0.00740909 DUDX -1586.18 -130.235 31.6868 PRESSURE: 3007 -4253.47 -35.5892 -100.661 -35.5892 -4406.58 6.26954 -100.661 6.26954 -3795.84 GPRESSURE: 3007 -4252.04 -32.1131 -101.076 -34.0397 -4399.52 2.66099 -102.611 8.11706 -3793.46 ENERGY: 3007 3211.4910 4048.3532 5594.3579 12.9181 -110920.6111 4905.1776 0.0000 0.0000 0.0000 -93148.3132 0.0000 -93148.3132 -93148.3132 0.0000 -4151.9663 -4148.3402 369451.9076 -4151.9663 -4148.3402 LINE MINIMIZER BRACKET: DX 6.82633e-06 2.86932e-05 DU -0.00384495 0.011254 DUDX -130.235 -99.0733 31.6868 PRESSURE: 3008 -4253.47 -35.5936 -100.645 -35.5936 -4406.59 6.26997 -100.645 6.26997 -3795.83 GPRESSURE: 3008 -4252.04 -32.1128 -101.06 -34.0387 -4399.52 2.65208 -102.592 8.11075 -3793.45 ENERGY: 3008 3211.4983 4048.3526 5594.3575 12.9181 -110920.6187 4905.1786 0.0000 0.0000 0.0000 -93148.3135 0.0000 -93148.3135 -93148.3135 0.0000 -4151.9642 -4148.3374 369451.9076 -4151.9642 -4148.3374 LINE MINIMIZER BRACKET: DX 2.89311e-06 2.58001e-05 DU -0.000283701 0.0115377 DUDX -99.0733 -85.8915 31.6868 PRESSURE: 3009 -4253.47 -35.5969 -100.626 -35.5969 -4406.6 6.26903 -100.626 6.26903 -3795.82 GPRESSURE: 3009 -4252.04 -32.1122 -101.042 -34.0371 -4399.52 2.64293 -102.572 8.10359 -3793.43 ENERGY: 3009 3211.5049 4048.3521 5594.3572 12.9182 -110920.6229 4905.1795 0.0000 0.0000 0.0000 -93148.3112 0.0000 -93148.3112 -93148.3112 0.0000 -4151.9597 -4148.3323 369451.9076 -4151.9597 -4148.3323 LINE MINIMIZER BRACKET: DX 2.89311e-06 2.58001e-06 DU -0.000283701 0.00230273 DUDX -99.0733 -85.8915 -74.1123 PRESSURE: 3010 -4253.47 -35.5936 -100.645 -35.5936 -4406.59 6.26997 -100.645 6.26997 -3795.83 GPRESSURE: 3010 -4252.04 -32.1128 -101.06 -34.0387 -4399.52 2.65208 -102.592 8.11075 -3793.45 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3010 3211.4983 4048.3526 5594.3575 12.9181 -110920.6187 4905.1786 0.0000 0.0000 0.0000 -93148.3135 0.0000 -93148.3135 -93148.3135 0.0000 -4151.9642 -4148.3374 369451.9076 -4151.9642 -4148.3374 LINE MINIMIZER REDUCING GRADIENT FROM 4434.06 TO 4.43406 PRESSURE: 3011 -4246.15 -33.7912 -102.072 -33.7912 -4399.28 8.53211 -102.072 8.53211 -3791.52 GPRESSURE: 3011 -4250.38 -31.2565 -102.692 -32.6765 -4399.78 3.03254 -102.825 8.83727 -3793.83 ENERGY: 3011 3209.5123 4046.7386 5594.2806 12.9082 -110919.7138 4905.5649 0.0000 0.0000 0.0000 -93150.7092 0.0000 -93150.7092 -93150.7092 0.0000 -4145.6518 -4147.9965 369451.9076 -4145.6518 -4147.9965 PRESSURE: 3012 -4239.8 -32.1292 -103.53 -32.1292 -4392.99 10.7971 -103.53 10.7971 -3788.28 GPRESSURE: 3012 -4248.75 -30.4962 -104.339 -31.4155 -4400.07 3.37102 -103.071 9.52166 -3794.32 ENERGY: 3012 3208.7372 4045.5489 5594.2207 12.9087 -110918.8289 4906.0354 0.0000 0.0000 0.0000 -93151.3780 0.0000 -93151.3780 -93151.3780 0.0000 -4140.3584 -4147.7152 369451.9076 -4140.3584 -4147.7152 PRESSURE: 3013 -4230 -28.7072 -106.587 -28.7072 -4383.67 15.5227 -106.587 15.5227 -3784.84 GPRESSURE: 3013 -4245.55 -28.7704 -107.723 -28.6436 -4400.93 4.11172 -103.671 10.9523 -3795.49 ENERGY: 3013 3210.8311 4044.4410 5594.1525 12.9408 -110917.1300 4907.2394 0.0000 0.0000 0.0000 -93147.5253 0.0000 -93147.5253 -93147.5253 0.0000 -4132.8344 -4147.3233 369451.9076 -4132.8344 -4147.3233 LINE MINIMIZER BRACKET: DX 0.000722664 0.00144533 DU -0.668837 3.85279 DUDX -2063.28 314.068 5096.09 PRESSURE: 3014 -4240.58 -32.3339 -103.358 -32.3339 -4393.73 10.5177 -103.358 10.5177 -3788.68 GPRESSURE: 3014 -4248.98 -30.5906 -104.141 -31.5717 -4400.03 3.33901 -103.055 9.44532 -3794.29 ENERGY: 3014 3208.7683 4045.6761 5594.2273 12.9080 -110918.9601 4905.9710 0.0000 0.0000 0.0000 -93151.4092 0.0000 -93151.4092 -93151.4092 0.0000 -4140.9938 -4147.7685 369451.9076 -4140.9938 -4147.7685 LINE MINIMIZER BRACKET: DX 0.000631115 9.15491e-05 DU -0.699961 0.0311242 DUDX -2063.28 12.3948 314.068 PRESSURE: 3015 -4241.08 -32.4828 -103.229 -32.4828 -4394.23 10.3304 -103.229 10.3304 -3788.95 GPRESSURE: 3015 -4249.1 -30.6626 -103.998 -31.6866 -4399.99 3.3218 -103.031 9.39671 -3794.27 ENERGY: 3015 3208.8011 4045.7678 5594.2321 12.9077 -110919.0314 4905.9275 0.0000 0.0000 0.0000 -93151.3952 0.0000 -93151.3952 -93151.3952 0.0000 -4141.4211 -4147.7861 369451.9076 -4141.4211 -4147.7861 LINE MINIMIZER BRACKET: DX 6.31115e-05 9.15491e-05 DU -0.0139744 0.0311242 DUDX -195.489 12.3948 314.068 PRESSURE: 3016 -4240.63 -32.3462 -103.348 -32.3462 -4393.78 10.495 -103.348 10.495 -3788.71 GPRESSURE: 3016 -4249 -30.5953 -104.13 -31.5806 -4400.03 3.33335 -103.055 9.43674 -3794.29 ENERGY: 3016 3208.7712 4045.6852 5594.2278 12.9080 -110918.9697 4905.9667 0.0000 0.0000 0.0000 -93151.4109 0.0000 -93151.4109 -93151.4109 0.0000 -4141.0388 -4147.7728 369451.9076 -4141.0388 -4147.7728 LINE MINIMIZER BRACKET: DX 5.68004e-05 6.31115e-06 DU -0.0157113 0.00173692 DUDX -195.489 -8.42161 12.3948 PRESSURE: 3017 -4240.63 -32.3451 -103.35 -32.3451 -4393.77 10.4974 -103.35 10.4974 -3788.7 GPRESSURE: 3017 -4249 -30.595 -104.132 -31.5797 -4400.03 3.33412 -103.056 9.43783 -3794.29 ENERGY: 3017 3208.7709 4045.6843 5594.2278 12.9080 -110918.9684 4905.9671 0.0000 0.0000 0.0000 -93151.4104 0.0000 -93151.4104 -93151.4104 0.0000 -4141.0339 -4147.7720 369451.9076 -4141.0339 -4147.7720 LINE MINIMIZER BRACKET: DX 5.68004e-05 6.31115e-07 DU -0.0157113 0.000550504 DUDX -195.489 -8.42161 -6.3423 PRESSURE: 3018 -4240.63 -32.3462 -103.348 -32.3462 -4393.78 10.495 -103.348 10.495 -3788.71 GPRESSURE: 3018 -4249 -30.5953 -104.13 -31.5806 -4400.03 3.33335 -103.055 9.43674 -3794.29 ENERGY: 3018 3208.7712 4045.6852 5594.2278 12.9080 -110918.9697 4905.9667 0.0000 0.0000 0.0000 -93151.4109 0.0000 -93151.4109 -93151.4109 0.0000 -4141.0388 -4147.7728 369451.9076 -4141.0388 -4147.7728 LINE MINIMIZER REDUCING GRADIENT FROM 4625.91 TO 4.62591 PRESSURE: 3019 -4244.79 -32.6292 -103.463 -32.6292 -4393.79 9.82952 -103.463 9.82952 -3792.34 GPRESSURE: 3019 -4250.96 -30.5866 -104.122 -31.4734 -4397.84 4.46003 -102.465 9.7574 -3793.08 ENERGY: 3019 3208.8885 4044.7634 5594.1596 12.9076 -110921.0414 4906.7342 0.0000 0.0000 0.0000 -93153.5881 0.0000 -93153.5881 -93153.5881 0.0000 -4143.6399 -4147.2902 369451.9076 -4143.6399 -4147.2902 PRESSURE: 3020 -4250.22 -33.0304 -103.669 -33.0304 -4395.05 9.14103 -103.669 9.14103 -3797.04 GPRESSURE: 3020 -4253.2 -30.6373 -104.176 -31.4059 -4395.84 5.51133 -101.948 10.0162 -3791.98 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3020 3210.3465 4044.3377 5594.1229 12.9209 -110923.2393 4907.5913 0.0000 0.0000 0.0000 -93153.9200 0.0000 -93153.9200 -93153.9200 0.0000 -4147.4385 -4147.0030 369451.9076 -4147.4385 -4147.0030 PRESSURE: 3021 -4264.12 -33.9442 -104.084 -33.9442 -4400.88 8.03659 -104.084 8.03659 -3809.8 GPRESSURE: 3021 -4257.76 -30.6323 -104.218 -31.1506 -4391.97 7.74298 -100.877 10.6482 -3790.25 ENERGY: 3021 3217.2919 4044.9748 5594.1443 12.9882 -110927.6751 4909.5874 0.0000 0.0000 0.0000 -93148.6885 0.0000 -93148.6885 -93148.6885 0.0000 -4158.2663 -4146.6579 369451.9076 -4158.2663 -4146.6579 LINE MINIMIZER BRACKET: DX 0.000690099 0.0013802 DU -0.331856 5.23145 DUDX -1821.17 990.089 6644.32 PRESSURE: 3022 -4248.31 -32.8914 -103.599 -32.8914 -4394.52 9.3877 -103.599 9.3877 -3795.39 GPRESSURE: 3022 -4252.47 -30.6245 -104.163 -31.4336 -4396.52 5.17964 -102.121 9.95063 -3792.38 ENERGY: 3022 3209.7060 4044.4256 5594.1318 12.9149 -110922.5301 4907.2927 0.0000 0.0000 0.0000 -93154.0592 0.0000 -93154.0592 -93154.0592 0.0000 -4146.0733 -4147.1255 369451.9076 -4146.0733 -4147.1255 LINE MINIMIZER BRACKET: DX 0.000457851 0.000232248 DU -0.471066 0.13921 DUDX -1821.17 42.9177 990.089 PRESSURE: 3023 -4247.95 -32.861 -103.581 -32.861 -4394.41 9.42235 -103.581 9.42235 -3795.06 GPRESSURE: 3023 -4252.34 -30.6156 -104.155 -31.4359 -4396.64 5.09935 -102.151 9.92319 -3792.45 ENERGY: 3023 3209.5977 4044.4495 5594.1339 12.9139 -110922.3820 4907.2350 0.0000 0.0000 0.0000 -93154.0518 0.0000 -93154.0518 -93154.0518 0.0000 -4145.8096 -4147.1418 369451.9076 -4145.8096 -4147.1418 LINE MINIMIZER BRACKET: DX 4.57851e-05 0.000232248 DU -0.00732562 0.13921 DUDX -143.68 42.9177 990.089 PRESSURE: 3024 -4248.28 -32.8909 -103.595 -32.8909 -4394.53 9.38703 -103.595 9.38703 -3795.36 GPRESSURE: 3024 -4252.47 -30.6264 -104.16 -31.4367 -4396.55 5.16714 -102.121 9.94318 -3792.4 ENERGY: 3024 3209.6943 4044.4280 5594.1320 12.9148 -110922.5263 4907.2866 0.0000 0.0000 0.0000 -93154.0706 0.0000 -93154.0706 -93154.0706 0.0000 -4146.0575 -4147.1395 369451.9076 -4146.0575 -4147.1395 LINE MINIMIZER BRACKET: DX 4.09433e-05 4.84184e-06 DU -0.0187432 0.0114175 DUDX -143.68 23.1368 42.9177 PRESSURE: 3025 -4248.25 -32.8843 -103.594 -32.8843 -4394.52 9.39381 -103.594 9.39381 -3795.34 GPRESSURE: 3025 -4252.46 -30.6213 -104.159 -31.4331 -4396.56 5.16351 -102.124 9.94451 -3792.41 ENERGY: 3025 3209.6844 4044.4301 5594.1322 12.9147 -110922.5147 4907.2814 0.0000 0.0000 0.0000 -93154.0719 0.0000 -93154.0719 -93154.0719 0.0000 -4146.0356 -4147.1428 369451.9076 -4146.0356 -4147.1428 LINE MINIMIZER BRACKET: DX 3.6849e-05 4.09433e-06 DU -0.020045 0.00130183 DUDX -143.68 6.47844 23.1368 PRESSURE: 3026 -4248.21 -32.8818 -103.596 -32.8818 -4394.51 9.39379 -103.596 9.39379 -3795.3 GPRESSURE: 3026 -4252.43 -30.6209 -104.162 -31.4333 -4396.57 5.15427 -102.131 9.93954 -3792.41 ENERGY: 3026 3209.6756 4044.4320 5594.1324 12.9146 -110922.4952 4907.2767 0.0000 0.0000 0.0000 -93154.0639 0.0000 -93154.0639 -93154.0639 0.0000 -4146.0063 -4147.1361 369451.9076 -4146.0063 -4147.1361 LINE MINIMIZER BRACKET: DX 3.6849e-06 4.09433e-06 DU -0.00798929 0.00130183 DUDX -8.57154 6.47844 23.1368 PRESSURE: 3027 -4248.24 -32.8849 -103.594 -32.8849 -4394.52 9.39419 -103.594 9.39419 -3795.33 GPRESSURE: 3027 -4252.45 -30.6221 -104.159 -31.4339 -4396.57 5.16296 -102.125 9.94438 -3792.41 ENERGY: 3027 3209.6835 4044.4303 5594.1322 12.9147 -110922.5113 4907.2809 0.0000 0.0000 0.0000 -93154.0696 0.0000 -93154.0696 -93154.0696 0.0000 -4146.0311 -4147.1405 369451.9076 -4146.0311 -4147.1405 LINE MINIMIZER BRACKET: DX 3.6849e-07 4.09433e-06 DU -0.00226271 0.00130183 DUDX 4.96474 6.47844 23.1368 PRESSURE: 3028 -4248.25 -32.8843 -103.594 -32.8843 -4394.52 9.39381 -103.594 9.39381 -3795.34 GPRESSURE: 3028 -4252.46 -30.6213 -104.159 -31.4331 -4396.56 5.16351 -102.124 9.94451 -3792.41 ENERGY: 3028 3209.6844 4044.4301 5594.1322 12.9147 -110922.5147 4907.2814 0.0000 0.0000 0.0000 -93154.0719 0.0000 -93154.0719 -93154.0719 0.0000 -4146.0356 -4147.1428 369451.9076 -4146.0356 -4147.1428 LINE MINIMIZER REDUCING GRADIENT FROM 4494.41 TO 4.49441 PRESSURE: 3029 -4255.24 -34.4286 -103.077 -34.4286 -4402.34 8.33468 -103.077 8.33468 -3799.37 GPRESSURE: 3029 -4251.27 -31.5936 -104.42 -31.6379 -4396.59 5.83776 -102.203 10.3434 -3791.68 ENERGY: 3029 3211.7169 4044.2716 5594.0378 12.8929 -110927.2195 4908.0911 0.0000 0.0000 0.0000 -93156.2092 0.0000 -93156.2092 -93156.2092 0.0000 -4152.3141 -4146.5147 369451.9076 -4152.3141 -4146.5147 PRESSURE: 3030 -4263.26 -35.9681 -102.57 -35.9681 -4411.25 7.32709 -102.57 7.32709 -3804.5 GPRESSURE: 3030 -4250.19 -32.4935 -104.677 -31.77 -4396.68 6.51767 -102.282 10.7374 -3791.14 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3030 3215.1007 4044.6066 5593.9681 12.8842 -110931.9599 4908.9947 0.0000 0.0000 0.0000 -93156.4055 0.0000 -93156.4055 -93156.4055 0.0000 -4159.6664 -4145.9987 369451.9076 -4159.6664 -4145.9987 PRESSURE: 3031 -4282.31 -39.2998 -101.432 -39.2998 -4432.21 5.55215 -101.432 5.55215 -3817.68 GPRESSURE: 3031 -4248.2 -34.343 -105.03 -32.067 -4396.88 7.93723 -102.298 11.6193 -3790.17 ENERGY: 3031 3225.9259 4046.7582 5593.9028 12.9067 -110941.3724 4911.0976 0.0000 0.0000 0.0000 -93150.7812 0.0000 -93150.7812 -93150.7812 0.0000 -4177.4022 -4145.0866 369451.9076 -4177.4022 -4145.0866 LINE MINIMIZER BRACKET: DX 0.000690172 0.00138034 DU -0.196332 5.62438 DUDX -1678.02 1144.71 6817.59 PRESSURE: 3032 -4259.93 -35.3734 -102.77 -35.3734 -4407.52 7.70037 -102.77 7.70037 -3802.31 GPRESSURE: 3032 -4250.62 -32.1617 -104.572 -31.7485 -4396.61 6.22161 -102.251 10.5582 -3791.34 ENERGY: 3032 3213.5833 4044.4132 5593.9930 12.8861 -110930.0526 4908.6214 0.0000 0.0000 0.0000 -93156.5556 0.0000 -93156.5556 -93156.5556 0.0000 -4156.5883 -4146.1878 369451.9076 -4156.5883 -4146.1878 LINE MINIMIZER BRACKET: DX 0.000413773 0.000276399 DU -0.346351 0.150019 DUDX -1678.02 13.2186 1144.71 PRESSURE: 3033 -4259.45 -35.2785 -102.801 -35.2785 -4407 7.76206 -102.801 7.76206 -3802 GPRESSURE: 3033 -4250.68 -32.1048 -104.557 -31.7383 -4396.62 6.18219 -102.246 10.5353 -3791.37 ENERGY: 3033 3213.3748 4044.3910 5593.9971 12.8866 -110929.7747 4908.5668 0.0000 0.0000 0.0000 -93156.5584 0.0000 -93156.5584 -93156.5584 0.0000 -4156.1498 -4146.2238 369451.9076 -4156.1498 -4146.2238 LINE MINIMIZER BRACKET: DX 0.000372396 4.13773e-05 DU -0.349142 0.00279147 DUDX -1678.02 -156.073 13.2186 PRESSURE: 3034 -4259.63 -35.315 -102.789 -35.315 -4407.2 7.74373 -102.789 7.74373 -3802.12 GPRESSURE: 3034 -4250.67 -32.1278 -104.561 -31.7451 -4396.64 6.19957 -102.246 10.5467 -3791.37 ENERGY: 3034 3213.4471 4044.3986 5593.9957 12.8864 -110929.8837 4908.5858 0.0000 0.0000 0.0000 -93156.5702 0.0000 -93156.5702 -93156.5702 0.0000 -4156.3151 -4146.2240 369451.9076 -4156.3151 -4146.2240 LINE MINIMIZER BRACKET: DX 1.44448e-05 2.69325e-05 DU -0.0118598 0.0146512 DUDX -156.073 -96.9447 13.2186 PRESSURE: 3035 -4259.65 -35.3229 -102.787 -35.3229 -4407.23 7.73874 -102.787 7.73874 -3802.13 GPRESSURE: 3035 -4250.66 -32.1335 -104.562 -31.7477 -4396.62 6.20082 -102.247 10.5474 -3791.36 ENERGY: 3035 3213.4606 4044.4000 5593.9954 12.8864 -110929.8957 4908.5894 0.0000 0.0000 0.0000 -93156.5640 0.0000 -93156.5640 -93156.5640 0.0000 -4156.3373 -4146.2152 369451.9076 -4156.3373 -4146.2152 LINE MINIMIZER BRACKET: DX 1.44448e-05 2.69325e-06 DU -0.0118598 0.0061931 DUDX -156.073 -96.9447 -85.9452 PRESSURE: 3036 -4259.63 -35.315 -102.789 -35.315 -4407.2 7.74373 -102.789 7.74373 -3802.12 GPRESSURE: 3036 -4250.67 -32.1278 -104.561 -31.7451 -4396.64 6.19956 -102.246 10.5467 -3791.37 ENERGY: 3036 3213.4471 4044.3986 5593.9957 12.8864 -110929.8837 4908.5858 0.0000 0.0000 0.0000 -93156.5702 0.0000 -93156.5702 -93156.5702 0.0000 -4156.3151 -4146.2239 369451.9076 -4156.3151 -4146.2239 LINE MINIMIZER REDUCING GRADIENT FROM 4419.64 TO 4.41964 PRESSURE: 3037 -4259.95 -32.8613 -104.127 -32.8613 -4407.28 8.77538 -104.127 8.77538 -3805.3 GPRESSURE: 3037 -4250.02 -31.2937 -105.383 -29.9984 -4396.89 7.12901 -103.27 10.7414 -3795.15 ENERGY: 3037 3213.0399 4044.5451 5593.8572 12.8979 -110932.3864 4909.3918 0.0000 0.0000 0.0000 -93158.6546 0.0000 -93158.6546 -93158.6546 0.0000 -4157.5104 -4147.3520 369451.9076 -4157.5104 -4147.3520 PRESSURE: 3038 -4261.22 -30.4592 -105.411 -30.4592 -4408.47 9.84053 -105.411 9.84053 -3809.49 GPRESSURE: 3038 -4249.39 -30.4717 -106.159 -28.2617 -4397.26 8.03913 -104.249 10.9225 -3799.03 ENERGY: 3038 3213.9494 4045.1519 5593.7348 12.9264 -110934.9181 4910.2921 0.0000 0.0000 0.0000 -93158.8634 0.0000 -93158.8634 -93158.8634 0.0000 -4159.7262 -4148.5614 369451.9076 -4159.7262 -4148.5614 PRESSURE: 3039 -4267.01 -25.6616 -108.047 -25.6616 -4413.95 11.8483 -108.047 11.8483 -3820.95 GPRESSURE: 3039 -4248.62 -28.7193 -107.793 -24.6608 -4398.12 9.5607 -106.299 10.9722 -3807.22 ENERGY: 3039 3219.7282 4047.7467 5593.5388 13.0348 -110940.1573 4912.3903 0.0000 0.0000 0.0000 -93153.7185 0.0000 -93153.7185 -93153.7185 0.0000 -4167.3033 -4151.3212 369451.9076 -4167.3033 -4151.3212 LINE MINIMIZER BRACKET: DX 0.000692873 0.00138575 DU -0.208884 5.14492 DUDX -1716.07 995.828 6454.67 PRESSURE: 3040 -4260.58 -31.386 -104.916 -31.386 -4407.83 9.43588 -104.916 9.43588 -3807.75 GPRESSURE: 3040 -4249.59 -30.7975 -105.859 -28.9395 -4397.05 7.70243 -103.868 10.8616 -3797.51 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3040 3213.4445 4044.8646 5593.7799 12.9135 -110933.9115 4909.9352 0.0000 0.0000 0.0000 -93158.9739 0.0000 -93158.9739 -93158.9739 0.0000 -4158.7222 -4148.0546 369451.9076 -4158.7222 -4148.0546 LINE MINIMIZER BRACKET: DX 0.000426944 0.00026593 DU -0.319339 0.110454 DUDX -1716.07 -46.1223 995.828 PRESSURE: 3041 -4260.65 -31.2934 -104.966 -31.2934 -4407.89 9.46604 -104.966 9.46604 -3807.9 GPRESSURE: 3041 -4249.58 -30.7649 -105.89 -28.8715 -4397.07 7.72621 -103.906 10.858 -3797.65 ENERGY: 3041 3213.4863 4044.8902 5593.7753 12.9146 -110934.0076 4909.9702 0.0000 0.0000 0.0000 -93158.9709 0.0000 -93158.9709 -93158.9709 0.0000 -4158.8113 -4148.1003 369451.9076 -4158.8113 -4148.1003 LINE MINIMIZER BRACKET: DX 0.000426944 2.6593e-05 DU -0.319339 0.00295838 DUDX -1716.07 -46.1223 58.0655 PRESSURE: 3042 -4260.6 -31.3726 -104.927 -31.3726 -4407.85 9.4405 -104.927 9.4405 -3807.78 GPRESSURE: 3042 -4249.59 -30.7933 -105.868 -28.9296 -4397.06 7.7059 -103.878 10.8612 -3797.54 ENERGY: 3042 3213.4505 4044.8683 5593.7792 12.9136 -110933.9293 4909.9403 0.0000 0.0000 0.0000 -93158.9774 0.0000 -93158.9774 -93158.9774 0.0000 -4158.7391 -4148.0654 369451.9076 -4158.7391 -4148.0654 LINE MINIMIZER BRACKET: DX 3.89698e-06 2.2696e-05 DU -0.00348654 0.00644491 DUDX -46.1223 -30.8797 58.0655 PRESSURE: 3043 -4260.61 -31.3612 -104.932 -31.3612 -4407.86 9.44473 -104.932 9.44473 -3807.79 GPRESSURE: 3043 -4249.6 -30.7868 -105.87 -28.9204 -4397.07 7.70949 -103.881 10.8625 -3797.55 ENERGY: 3043 3213.4540 4044.8705 5593.7788 12.9137 -110933.9418 4909.9433 0.0000 0.0000 0.0000 -93158.9815 0.0000 -93158.9815 -93158.9815 0.0000 -4158.7512 -4148.0740 369451.9076 -4158.7512 -4148.0740 LINE MINIMIZER BRACKET: DX 2.2696e-06 2.04264e-05 DU -0.00413063 0.0105755 DUDX -30.8797 -22.0062 58.0655 PRESSURE: 3044 -4260.61 -31.351 -104.937 -31.351 -4407.86 9.44728 -104.937 9.44728 -3807.8 GPRESSURE: 3044 -4249.6 -30.7817 -105.873 -28.9118 -4397.07 7.71144 -103.885 10.8622 -3797.57 ENERGY: 3044 3213.4572 4044.8724 5593.7784 12.9138 -110933.9501 4909.9460 0.0000 0.0000 0.0000 -93158.9823 0.0000 -93158.9823 -93158.9823 0.0000 -4158.7590 -4148.0785 369451.9076 -4158.7590 -4148.0785 LINE MINIMIZER BRACKET: DX 2.04264e-06 1.83837e-05 DU -0.000782827 0.0113584 DUDX -22.0062 -14.0218 58.0655 PRESSURE: 3045 -4260.62 -31.3458 -104.942 -31.3458 -4407.86 9.44808 -104.942 9.44808 -3807.82 GPRESSURE: 3045 -4249.6 -30.7805 -105.877 -28.908 -4397.07 7.71176 -103.889 10.8608 -3797.58 ENERGY: 3045 3213.4601 4044.8742 5593.7781 12.9139 -110933.9577 4909.9484 0.0000 0.0000 0.0000 -93158.9830 0.0000 -93158.9830 -93158.9830 0.0000 -4158.7660 -4148.0824 369451.9076 -4158.7660 -4148.0824 LINE MINIMIZER BRACKET: DX 1.83837e-06 1.65454e-05 DU -0.000705352 0.0120637 DUDX -14.0218 -6.82527 58.0655 PRESSURE: 3046 -4260.62 -31.3433 -104.945 -31.3433 -4407.87 9.45122 -104.945 9.45122 -3807.82 GPRESSURE: 3046 -4249.59 -30.7818 -105.879 -28.9072 -4397.07 7.71463 -103.892 10.8618 -3797.58 ENERGY: 3046 3213.4627 4044.8758 5593.7778 12.9140 -110933.9610 4909.9506 0.0000 0.0000 0.0000 -93158.9802 0.0000 -93158.9802 -93158.9802 0.0000 -4158.7688 -4148.0826 369451.9076 -4158.7688 -4148.0826 LINE MINIMIZER BRACKET: DX 1.83837e-06 1.65454e-06 DU -0.000705352 0.00277046 DUDX -14.0218 -6.82527 -0.321554 PRESSURE: 3047 -4260.62 -31.3458 -104.942 -31.3458 -4407.86 9.44808 -104.942 9.44808 -3807.82 GPRESSURE: 3047 -4249.6 -30.7805 -105.877 -28.908 -4397.07 7.71177 -103.889 10.8608 -3797.58 ENERGY: 3047 3213.4601 4044.8742 5593.7781 12.9139 -110933.9577 4909.9484 0.0000 0.0000 0.0000 -93158.9830 0.0000 -93158.9830 -93158.9830 0.0000 -4158.7660 -4148.0824 369451.9076 -4158.7660 -4148.0824 LINE MINIMIZER REDUCING GRADIENT FROM 4128.07 TO 4.12807 PRESSURE: 3048 -4256.61 -32.916 -104.874 -32.916 -4401.92 8.07105 -104.874 8.07105 -3799.41 GPRESSURE: 3048 -4251.59 -33.1232 -104.817 -31.4678 -4397.73 8.57297 -103.832 10.293 -3794.01 ENERGY: 3048 3211.0892 4045.0600 5593.6269 12.9023 -110934.3990 4910.8219 0.0000 0.0000 0.0000 -93160.8988 0.0000 -93160.8988 -93160.8988 0.0000 -4152.6450 -4147.7744 369451.9076 -4152.6450 -4147.7744 PRESSURE: 3049 -4253.53 -34.5132 -104.802 -34.5132 -4397.01 6.71153 -104.802 6.71153 -3792.09 GPRESSURE: 3049 -4253.62 -35.4588 -103.743 -34.0079 -4398.46 9.40612 -103.755 9.68634 -3790.67 ENERGY: 3049 3210.0899 4045.7176 5593.4933 12.9049 -110934.8893 4911.7864 0.0000 0.0000 0.0000 -93160.8972 0.0000 -93160.8972 -93160.8972 0.0000 -4147.5410 -4147.5842 369451.9076 -4147.5410 -4147.5842 LINE MINIMIZER BRACKET: DX 0.00069866 0.00069866 DU -1.91575 0.00154996 DUDX -4128.07 -1357.12 1422.91 PRESSURE: 3050 -4254.93 -33.7078 -104.846 -33.7078 -4399.3 7.38341 -104.846 7.38341 -3795.58 GPRESSURE: 3050 -4252.57 -34.2875 -104.29 -32.739 -4398.05 8.98677 -103.801 9.9872 -3792.27 TIMING: 3050 CPU: 34.5207, 0.0110951/step Wall: 34.5207, 0.0110951/step, 0.00292786 hours remaining, 3780.484375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3050 3210.4188 4045.3293 5593.5580 12.9018 -110934.6053 4911.2918 0.0000 0.0000 0.0000 -93161.1057 0.0000 -93161.1057 -93161.1057 0.0000 -4149.9362 -4147.6321 369451.9076 -4149.9362 -4147.6321 LINE MINIMIZER BRACKET: DX 0.00034876 0.0003499 DU -0.20693 0.20848 DUDX -1357.12 29.3875 1422.91 PRESSURE: 3051 -4255.09 -33.6233 -104.841 -33.6233 -4399.57 7.44258 -104.841 7.44258 -3795.95 GPRESSURE: 3051 -4252.48 -34.1664 -104.335 -32.6054 -4398.03 8.93649 -103.796 10.0093 -3792.45 ENERGY: 3051 3210.4705 4045.2971 5593.5647 12.9017 -110934.5929 4911.2437 0.0000 0.0000 0.0000 -93161.1153 0.0000 -93161.1153 -93161.1153 0.0000 -4150.2048 -4147.6540 369451.9076 -4150.2048 -4147.6540 LINE MINIMIZER BRACKET: DX 0.000313884 3.4876e-05 DU -0.216506 0.00957584 DUDX -1357.12 -109.416 29.3875 PRESSURE: 3052 -4255.07 -33.6376 -104.839 -33.6376 -4399.54 7.43305 -104.839 7.43305 -3795.9 GPRESSURE: 3052 -4252.5 -34.1859 -104.326 -32.6269 -4398.05 8.94275 -103.794 10.0052 -3792.43 ENERGY: 3052 3210.4629 4045.3016 5593.5637 12.9017 -110934.6000 4911.2506 0.0000 0.0000 0.0000 -93161.1195 0.0000 -93161.1195 -93161.1195 0.0000 -4150.1720 -4147.6563 369451.9076 -4150.1720 -4147.6563 LINE MINIMIZER BRACKET: DX 4.96895e-06 2.9907e-05 DU -0.00426378 0.0138396 DUDX -109.416 -89.6245 29.3875 PRESSURE: 3053 -4255.06 -33.6486 -104.841 -33.6486 -4399.51 7.43078 -104.841 7.43078 -3795.88 GPRESSURE: 3053 -4252.5 -34.2 -104.323 -32.6424 -4398.04 8.94979 -103.796 10.0057 -3792.42 ENERGY: 3053 3210.4584 4045.3043 5593.5631 12.9017 -110934.6000 4911.2547 0.0000 0.0000 0.0000 -93161.1178 0.0000 -93161.1178 -93161.1178 0.0000 -4150.1478 -4147.6533 369451.9076 -4150.1478 -4147.6533 LINE MINIMIZER BRACKET: DX 4.96895e-06 2.9907e-06 DU -0.00426378 0.00175719 DUDX -109.416 -89.6245 -77.7323 PRESSURE: 3054 -4255.07 -33.6376 -104.839 -33.6376 -4399.54 7.43305 -104.839 7.43305 -3795.9 GPRESSURE: 3054 -4252.5 -34.1859 -104.326 -32.6269 -4398.05 8.94275 -103.794 10.0052 -3792.43 ENERGY: 3054 3210.4629 4045.3016 5593.5637 12.9017 -110934.6000 4911.2506 0.0000 0.0000 0.0000 -93161.1195 0.0000 -93161.1195 -93161.1195 0.0000 -4150.1720 -4147.6563 369451.9076 -4150.1720 -4147.6563 LINE MINIMIZER REDUCING GRADIENT FROM 4064.2 TO 4.0642 PRESSURE: 3055 -4251.58 -32.6993 -104.655 -32.6993 -4396.25 7.59918 -104.655 7.59918 -3794.14 GPRESSURE: 3055 -4250.93 -33.1766 -104.776 -32.0023 -4397.22 9.54844 -104.259 10.0314 -3792.86 ENERGY: 3055 3209.7700 4045.5756 5593.5188 12.8902 -110935.8089 4911.6779 0.0000 0.0000 0.0000 -93162.3763 0.0000 -93162.3763 -93162.3763 0.0000 -4147.3234 -4147.0070 369451.9076 -4147.3234 -4147.0070 PRESSURE: 3056 -4248.38 -31.8004 -104.534 -31.8004 -4393.2 7.77357 -104.534 7.77357 -3792.57 GPRESSURE: 3056 -4249.45 -32.1931 -105.292 -31.4107 -4396.41 10.154 -104.782 10.0551 -3793.28 ENERGY: 3056 3209.3324 4045.9477 5593.4794 12.8820 -110937.0331 4912.1270 0.0000 0.0000 0.0000 -93163.2646 0.0000 -93163.2646 -93163.2646 0.0000 -4144.7150 -4146.3821 369451.9076 -4144.7150 -4146.3821 PRESSURE: 3057 -4242.45 -29.9708 -104.215 -29.9708 -4387.89 8.09771 -104.215 8.09771 -3790.07 GPRESSURE: 3057 -4246.31 -30.1719 -106.244 -30.1673 -4394.89 11.3034 -105.747 10.041 -3794.16 ENERGY: 3057 3209.2234 4046.9862 5593.4173 12.8756 -110939.4490 4913.0915 0.0000 0.0000 0.0000 -93163.8550 0.0000 -93163.8550 -93163.8550 0.0000 -4140.1354 -4145.1233 369451.9076 -4140.1354 -4145.1233 PRESSURE: 3058 -4233.28 -26.2819 -103.534 -26.2819 -4380.09 8.83162 -103.534 8.83162 -3787.6 GPRESSURE: 3058 -4240.15 -25.9921 -108.082 -27.5294 -4391.94 13.5373 -107.61 9.9632 -3796 ENERGY: 3058 3212.0761 4050.2397 5593.3597 12.9028 -110944.2796 4915.2994 0.0000 0.0000 0.0000 -93160.4019 0.0000 -93160.4019 -93160.4019 0.0000 -4133.6551 -4142.6944 369451.9076 -4133.6551 -4142.6944 LINE MINIMIZER BRACKET: DX 0.000699334 0.00139867 DU -0.590313 3.4531 DUDX -1902.05 267.193 4634.75 PRESSURE: 3059 -4243.12 -30.1841 -104.262 -30.1841 -4388.47 8.05327 -104.262 8.05327 -3790.29 GPRESSURE: 3059 -4246.68 -30.4093 -106.138 -30.3131 -4395.07 11.1618 -105.64 10.0415 -3794.03 ENERGY: 3059 3209.1824 4046.8406 5593.4236 12.8757 -110939.1465 4912.9708 0.0000 0.0000 0.0000 -93163.8533 0.0000 -93163.8533 -93163.8533 0.0000 -4140.6260 -4145.2596 369451.9076 -4140.6260 -4145.2596 LINE MINIMIZER BRACKET: DX 8.40714e-05 0.00139867 DU -0.00163592 3.4531 DUDX 5.88073 267.193 4634.75 PRESSURE: 3060 -4242.45 -29.9708 -104.215 -29.9708 -4387.89 8.09771 -104.215 8.09771 -3790.07 GPRESSURE: 3060 -4246.31 -30.1719 -106.244 -30.1673 -4394.89 11.3033 -105.747 10.041 -3794.16 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3060 3209.2234 4046.9862 5593.4173 12.8756 -110939.4490 4913.0915 0.0000 0.0000 0.0000 -93163.8550 0.0000 -93163.8550 -93163.8550 0.0000 -4140.1354 -4145.1233 369451.9076 -4140.1354 -4145.1233 LINE MINIMIZER REDUCING GRADIENT FROM 4984.79 TO 4.98479 PRESSURE: 3061 -4246.15 -31.282 -104.724 -31.282 -4392.79 7.46454 -104.724 7.46454 -3793.04 GPRESSURE: 3061 -4247.59 -30.7139 -105.466 -31.9195 -4396.09 10.034 -103.97 7.83902 -3795.76 ENERGY: 3061 3209.9621 4048.5481 5593.3803 12.8659 -110945.0973 4914.4766 0.0000 0.0000 0.0000 -93165.8642 0.0000 -93165.8642 -93165.8642 0.0000 -4143.9932 -4146.4783 369451.9076 -4143.9932 -4146.4783 PRESSURE: 3062 -4250.94 -32.6158 -105.231 -32.6158 -4398.95 6.94235 -105.231 6.94235 -3797.23 GPRESSURE: 3062 -4248.86 -31.2481 -104.688 -33.6443 -4397.36 8.81645 -102.192 5.68707 -3797.5 ENERGY: 3062 3212.0362 4050.5760 5593.3647 12.8696 -110950.7689 4915.9790 0.0000 0.0000 0.0000 -93165.9433 0.0000 -93165.9433 -93165.9433 0.0000 -4149.0388 -4147.9064 369451.9076 -4149.0388 -4147.9064 PRESSURE: 3063 -4264.25 -35.2703 -106.389 -35.2703 -4414.81 6.01229 -106.389 6.01229 -3809.18 GPRESSURE: 3063 -4251.87 -32.1948 -103.265 -36.9633 -4399.92 6.32862 -98.7694 1.31318 -3801.34 ENERGY: 3063 3220.2101 4056.0303 5593.3966 12.9169 -110962.2452 4919.3600 0.0000 0.0000 0.0000 -93160.3314 0.0000 -93160.3314 -93160.3314 0.0000 -4162.7490 -4151.0437 369451.9076 -4162.7490 -4151.0437 LINE MINIMIZER BRACKET: DX 0.000597458 0.00119492 DU -0.0791577 5.61199 DUDX -1775.39 1452.3 7975.59 PRESSURE: 3064 -4248.56 -31.9881 -105.009 -31.9881 -4395.95 7.18681 -105.009 7.18681 -3795.13 GPRESSURE: 3064 -4248.23 -30.99 -105.055 -32.843 -4396.75 9.3862 -103.019 6.68723 -3796.65 ENERGY: 3064 3210.9199 4049.5890 5593.3692 12.8663 -110948.1343 4915.2757 0.0000 0.0000 0.0000 -93166.1143 0.0000 -93166.1143 -93166.1143 0.0000 -4146.5451 -4147.2082 369451.9076 -4146.5451 -4147.2082 LINE MINIMIZER BRACKET: DX 0.000323703 0.000273755 DU -0.250066 0.170909 DUDX -1775.39 -28.9745 1452.3 PRESSURE: 3065 -4248.78 -32.0618 -105.018 -32.0618 -4396.23 7.15713 -105.018 7.15713 -3795.32 GPRESSURE: 3065 -4248.28 -31.0279 -105.005 -32.934 -4396.8 9.32544 -102.923 6.58185 -3796.73 ENERGY: 3065 3211.0189 4049.6833 5593.3686 12.8665 -110948.3917 4915.3449 0.0000 0.0000 0.0000 -93166.1096 0.0000 -93166.1096 -93166.1096 0.0000 -4146.7771 -4147.2713 369451.9076 -4146.7771 -4147.2713 LINE MINIMIZER BRACKET: DX 0.000323703 2.73755e-05 DU -0.250066 0.00465935 DUDX -1775.39 -28.9745 118.906 PRESSURE: 3066 -4248.59 -31.994 -105.01 -31.994 -4395.97 7.1796 -105.01 7.1796 -3795.15 GPRESSURE: 3066 -4248.23 -30.9921 -105.049 -32.8505 -4396.75 9.376 -103.009 6.67207 -3796.66 ENERGY: 3066 3210.9297 4049.5984 5593.3691 12.8663 -110948.1610 4915.2826 0.0000 0.0000 0.0000 -93166.1150 0.0000 -93166.1150 -93166.1150 0.0000 -4146.5693 -4147.2153 369451.9076 -4146.5693 -4147.2153 LINE MINIMIZER BRACKET: DX 2.73755e-06 2.46379e-05 DU -0.000699643 0.005359 DUDX -28.9745 -14.2013 118.906 PRESSURE: 3067 -4248.61 -32.0014 -105.011 -32.0014 -4396 7.17852 -105.011 7.17852 -3795.17 GPRESSURE: 3067 -4248.24 -30.9964 -105.045 -32.8595 -4396.76 9.37201 -103 6.66394 -3796.67 ENERGY: 3067 3210.9385 4049.6068 5593.3691 12.8663 -110948.1880 4915.2888 0.0000 0.0000 0.0000 -93166.1185 0.0000 -93166.1185 -93166.1185 0.0000 -4146.5940 -4147.2251 369451.9076 -4146.5940 -4147.2251 LINE MINIMIZER BRACKET: DX 2.46379e-06 2.21741e-05 DU -0.00353126 0.00889026 DUDX -14.2013 -0.887441 118.906 LINE MINIMIZER REDUCING GRADIENT FROM 3947.71 TO 3.94771 PRESSURE: 3068 -4248.9 -30.6855 -107.637 -30.6855 -4398.24 10.8079 -107.637 10.8079 -3789.99 GPRESSURE: 3068 -4248.5 -30.1363 -105.531 -32.3275 -4396.12 12.0695 -103.693 9.57914 -3789.12 ENERGY: 3068 3211.1588 4049.8119 5593.3092 12.8461 -110951.2824 4916.3020 0.0000 0.0000 0.0000 -93167.8544 0.0000 -93167.8544 -93167.8544 0.0000 -4145.7117 -4144.5785 369451.9076 -4145.7117 -4144.5785 PRESSURE: 3069 -4250.13 -29.27 -110.292 -29.27 -4401.36 14.4936 -110.292 14.4936 -3785.78 GPRESSURE: 3069 -4248.84 -29.1744 -106.039 -31.6959 -4395.46 14.785 -104.405 12.5093 -3781.68 ENERGY: 3069 3212.8658 4050.4691 5593.2647 12.8378 -110954.3792 4917.4016 0.0000 0.0000 0.0000 -93167.5402 0.0000 -93167.5402 -93167.5402 0.0000 -4145.7563 -4141.9949 369451.9076 -4145.7563 -4141.9949 LINE MINIMIZER BRACKET: DX 0.000689957 0.000689957 DU -1.73588 0.314135 DUDX -3947.71 -1011.61 1932.58 PRESSURE: 3070 -4249.23 -30.2098 -108.536 -30.2098 -4399.16 12.0431 -108.536 12.0431 -3788.44 GPRESSURE: 3070 -4248.61 -29.819 -105.693 -32.1207 -4395.83 12.9771 -103.923 10.5601 -3786.54 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3070 3211.5794 4049.9874 5593.2921 12.8419 -110952.3354 4916.6712 0.0000 0.0000 0.0000 -93167.9634 0.0000 -93167.9634 -93167.9634 0.0000 -4145.6073 -4143.6645 369451.9076 -4145.6073 -4143.6645 LINE MINIMIZER BRACKET: DX 0.000237905 0.000452052 DU -0.109001 0.423136 DUDX -1011.61 2.70229 1932.58 LINE MINIMIZER REDUCING GRADIENT FROM 3275.2 TO 3.2752 PRESSURE: 3071 -4247.22 -30.4857 -107.999 -30.4857 -4394.94 12.7277 -107.999 12.7277 -3787.34 GPRESSURE: 3071 -4249.22 -30.5857 -105.747 -32.38 -4394.08 12.9421 -104.568 10.7925 -3785.98 ENERGY: 3071 3210.7736 4049.4894 5593.2509 12.8514 -110952.3581 4916.9391 0.0000 0.0000 0.0000 -93169.0537 0.0000 -93169.0537 -93169.0537 0.0000 -4143.1681 -4143.0942 369451.9076 -4143.1681 -4143.0942 PRESSURE: 3072 -4245.38 -30.773 -107.443 -30.773 -4390.81 13.3813 -107.443 13.3813 -3786.39 GPRESSURE: 3072 -4249.82 -31.3599 -105.781 -32.6478 -4392.23 12.8718 -105.189 10.9876 -3785.42 ENERGY: 3072 3210.1814 4049.0788 5593.2132 12.8652 -110952.3351 4917.2238 0.0000 0.0000 0.0000 -93169.7726 0.0000 -93169.7726 -93169.7726 0.0000 -4140.8586 -4142.4866 369451.9076 -4140.8586 -4142.4866 PRESSURE: 3073 -4242.21 -31.3385 -106.293 -31.3385 -4383.21 14.6056 -106.293 14.6056 -3784.94 GPRESSURE: 3073 -4251.04 -32.895 -105.813 -33.1613 -4388.68 12.6251 -106.394 11.2698 -3784.22 ENERGY: 3073 3209.6385 4048.5193 5593.1483 12.9062 -110952.3044 4917.8446 0.0000 0.0000 0.0000 -93170.2475 0.0000 -93170.2475 -93170.2475 0.0000 -4136.7867 -4141.3108 369451.9076 -4136.7867 -4141.3108 PRESSURE: 3074 -4237.94 -32.6315 -103.944 -32.6315 -4370.21 17.1763 -103.944 17.1763 -3784.54 GPRESSURE: 3074 -4253.53 -36.1109 -105.819 -34.3362 -4381.67 12.1599 -108.73 11.8416 -3782.36 ENERGY: 3074 3211.1212 4048.4468 5593.0605 13.0415 -110952.3691 4919.3013 0.0000 0.0000 0.0000 -93167.3978 0.0000 -93167.3978 -93167.3978 0.0000 -4130.8955 -4139.1851 369451.9076 -4130.8955 -4139.1851 LINE MINIMIZER BRACKET: DX 0.000739282 0.00147856 DU -0.474911 2.84974 DUDX -1542.49 195.463 3689.27 PRESSURE: 3075 -4242.56 -31.2678 -106.428 -31.2678 -4384.07 14.4626 -106.428 14.4626 -3785.05 GPRESSURE: 3075 -4250.91 -32.7125 -105.811 -33.0987 -4389.11 12.6575 -106.253 11.2375 -3784.33 ENERGY: 3075 3209.6578 4048.5666 5593.1552 12.9005 -110952.3105 4917.7686 0.0000 0.0000 0.0000 -93170.2619 0.0000 -93170.2619 -93170.2619 0.0000 -4137.2278 -4141.4485 369451.9076 -4137.2278 -4141.4485 LINE MINIMIZER BRACKET: DX 0.000653049 8.62332e-05 DU -0.489293 0.0143825 DUDX -1542.49 -7.55867 195.463 PRESSURE: 3076 -4242.52 -31.2797 -106.416 -31.2797 -4383.98 14.4779 -106.416 14.4779 -3785.03 GPRESSURE: 3076 -4250.92 -32.7353 -105.812 -33.1095 -4389.06 12.6549 -106.269 11.2417 -3784.32 ENERGY: 3076 3209.6553 4048.5617 5593.1545 12.9011 -110952.3078 4917.7762 0.0000 0.0000 0.0000 -93170.2591 0.0000 -93170.2591 -93170.2591 0.0000 -4137.1811 -4141.4326 369451.9076 -4137.1811 -4141.4326 LINE MINIMIZER BRACKET: DX 0.000653049 8.62332e-06 DU -0.489293 0.002767 DUDX -1542.49 -7.55867 12.7406 PRESSURE: 3077 -4242.56 -31.2691 -106.428 -31.2691 -4384.07 14.4632 -106.428 14.4632 -3785.05 GPRESSURE: 3077 -4250.91 -32.715 -105.812 -33.1 -4389.11 12.6564 -106.256 11.2369 -3784.33 ENERGY: 3077 3209.6575 4048.5661 5593.1551 12.9006 -110952.3120 4917.7693 0.0000 0.0000 0.0000 -93170.2634 0.0000 -93170.2634 -93170.2634 0.0000 -4137.2250 -4141.4488 369451.9076 -4137.2250 -4141.4488 LINE MINIMIZER BRACKET: DX 8.62332e-07 7.76099e-06 DU -0.00152388 0.00429087 DUDX -7.55867 -5.5342 12.7406 PRESSURE: 3078 -4242.55 -31.2698 -106.426 -31.2698 -4384.06 14.4646 -106.426 14.4646 -3785.05 GPRESSURE: 3078 -4250.91 -32.7168 -105.812 -33.1007 -4389.1 12.6562 -106.257 11.2374 -3784.33 ENERGY: 3078 3209.6573 4048.5657 5593.1550 12.9006 -110952.3122 4917.7700 0.0000 0.0000 0.0000 -93170.2635 0.0000 -93170.2635 -93170.2635 0.0000 -4137.2212 -4141.4478 369451.9076 -4137.2212 -4141.4478 LINE MINIMIZER BRACKET: DX 7.76099e-07 6.98489e-06 DU -0.000122632 0.0044135 DUDX -5.5342 -3.70781 12.7406 PRESSURE: 3079 -4242.56 -31.2671 -106.427 -31.2671 -4384.05 14.4686 -106.427 14.4686 -3785.05 GPRESSURE: 3079 -4250.91 -32.7149 -105.813 -33.0978 -4389.1 12.6583 -106.26 11.2405 -3784.33 ENERGY: 3079 3209.6571 4048.5653 5593.1550 12.9007 -110952.3133 4917.7706 0.0000 0.0000 0.0000 -93170.2647 0.0000 -93170.2647 -93170.2647 0.0000 -4137.2189 -4141.4479 369451.9076 -4137.2189 -4141.4479 LINE MINIMIZER BRACKET: DX 6.98489e-07 6.2864e-06 DU -0.00117389 0.00558739 DUDX -3.70781 -2.08665 12.7406 LINE MINIMIZER REDUCING GRADIENT FROM 4188.58 TO 4.18858 PRESSURE: 3080 -4241.71 -33.223 -104.012 -33.223 -4384.16 13.9389 -104.012 13.9389 -3787.45 GPRESSURE: 3080 -4249.72 -33.4875 -104.234 -33.4172 -4388.55 12.1216 -104.519 11.6797 -3787.7 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3080 3209.6929 4047.3346 5593.1117 12.9227 -110954.2382 4918.9110 0.0000 0.0000 0.0000 -93172.2653 0.0000 -93172.2653 -93172.2653 0.0000 -4137.7737 -4141.9910 369451.9076 -4137.7737 -4141.9910 PRESSURE: 3081 -4241.74 -35.1945 -101.59 -35.1945 -4385.2 13.2915 -101.59 13.2915 -3790.67 GPRESSURE: 3081 -4248.55 -34.272 -102.648 -33.7373 -4388.07 11.4484 -102.758 11.9676 -3791.1 ENERGY: 3081 3210.6403 4046.5014 5593.0902 12.9588 -110956.1690 4920.1399 0.0000 0.0000 0.0000 -93172.8385 0.0000 -93172.8385 -93172.8385 0.0000 -4139.2035 -4142.5727 369451.9076 -4139.2035 -4142.5727 PRESSURE: 3082 -4244.5 -39.2115 -96.9395 -39.2115 -4389.97 12.0177 -96.9395 12.0177 -3799.63 GPRESSURE: 3082 -4246.35 -35.8675 -99.6524 -34.3831 -4387.19 10.0455 -99.4078 12.4754 -3798 ENERGY: 3082 3215.2768 4046.0286 5593.1112 13.0734 -110960.0655 4922.8777 0.0000 0.0000 0.0000 -93169.6978 0.0000 -93169.6978 -93169.6978 0.0000 -4144.6986 -4143.8457 369451.9076 -4144.6986 -4143.8457 LINE MINIMIZER BRACKET: DX 0.000642508 0.00128502 DU -0.573211 3.1407 DUDX -1994.63 207.738 4647.44 PRESSURE: 3083 -4241.68 -34.993 -101.832 -34.993 -4385.04 13.3635 -101.832 13.3635 -3790.29 GPRESSURE: 3083 -4248.65 -34.1901 -102.807 -33.7011 -4388.1 11.5231 -102.934 11.9483 -3790.74 ENERGY: 3083 3210.5045 4046.5668 5593.0914 12.9546 -110955.9614 4920.0129 0.0000 0.0000 0.0000 -93172.8313 0.0000 -93172.8313 -93172.8313 0.0000 -4139.0064 -4142.4984 369451.9076 -4139.0064 -4142.4984 LINE MINIMIZER BRACKET: DX 6.42508e-05 0.00128502 DU -0.00717994 3.1407 DUDX -12.8959 207.738 4647.44 PRESSURE: 3084 -4241.74 -35.1308 -101.674 -35.1308 -4385.15 13.3219 -101.674 13.3219 -3790.56 GPRESSURE: 3084 -4248.6 -34.2467 -102.705 -33.7275 -4388.08 11.4795 -102.82 11.9683 -3790.99 ENERGY: 3084 3210.5952 4046.5222 5593.0905 12.9574 -110956.1110 4920.0985 0.0000 0.0000 0.0000 -93172.8472 0.0000 -93172.8472 -93172.8472 0.0000 -4139.1483 -4142.5582 369451.9076 -4139.1483 -4142.5582 LINE MINIMIZER BRACKET: DX 4.33621e-05 2.08887e-05 DU -0.015861 0.00868105 DUDX -12.8959 135.958 207.738 PRESSURE: 3085 -4241.73 -35.1058 -101.703 -35.1058 -4385.14 13.319 -101.703 13.319 -3790.51 GPRESSURE: 3085 -4248.6 -34.2324 -102.725 -33.7175 -4388.09 11.477 -102.843 11.9573 -3790.95 ENERGY: 3085 3210.5827 4046.5281 5593.0906 12.9570 -110956.0866 4920.0869 0.0000 0.0000 0.0000 -93172.8413 0.0000 -93172.8413 -93172.8413 0.0000 -4139.1245 -4142.5456 369451.9076 -4139.1245 -4142.5456 LINE MINIMIZER BRACKET: DX 5.875e-06 2.08887e-05 DU -0.00589547 0.00868105 DUDX 115.798 135.958 207.738 PRESSURE: 3086 -4241.74 -35.1308 -101.674 -35.1308 -4385.15 13.3219 -101.674 13.3219 -3790.56 GPRESSURE: 3086 -4248.6 -34.2466 -102.705 -33.7275 -4388.08 11.4795 -102.82 11.9683 -3790.99 ENERGY: 3086 3210.5952 4046.5222 5593.0905 12.9574 -110956.1110 4920.0985 0.0000 0.0000 0.0000 -93172.8472 0.0000 -93172.8472 -93172.8472 0.0000 -4139.1483 -4142.5582 369451.9076 -4139.1483 -4142.5582 LINE MINIMIZER REDUCING GRADIENT FROM 4601.24 TO 4.60124 PRESSURE: 3087 -4247.05 -34.8468 -102.195 -34.8468 -4394.77 14.8309 -102.195 14.8309 -3791.02 GPRESSURE: 3087 -4248.1 -33.3073 -103.403 -33.1526 -4391.12 13.0385 -102.419 14.7116 -3788.22 ENERGY: 3087 3212.2135 4045.9199 5593.0598 12.9448 -110960.1811 4921.4210 0.0000 0.0000 0.0000 -93174.6220 0.0000 -93174.6220 -93174.6220 0.0000 -4144.2781 -4142.4803 369451.9076 -4144.2781 -4142.4803 PRESSURE: 3088 -4253.38 -34.5567 -102.714 -34.5567 -4405.49 16.4585 -102.714 16.4585 -3792.59 GPRESSURE: 3088 -4247.64 -32.3462 -104.082 -32.5675 -4394.26 14.6926 -102 17.5442 -3785.6 ENERGY: 3088 3215.1738 4045.8195 5593.0528 12.9420 -110964.2926 4922.8460 0.0000 0.0000 0.0000 -93174.4585 0.0000 -93174.4585 -93174.4585 0.0000 -4150.4869 -4142.5023 369451.9076 -4150.4869 -4142.5023 LINE MINIMIZER BRACKET: DX 0.000600868 0.000600868 DU -1.77488 0.163566 DUDX -4601.24 -1342.03 1926.81 PRESSURE: 3089 -4249.57 -34.7524 -102.413 -34.7524 -4399.05 15.5155 -102.413 15.5155 -3791.6 GPRESSURE: 3089 -4247.92 -32.9356 -103.691 -32.9361 -4392.37 13.7365 -102.25 15.9006 -3787.18 ENERGY: 3089 3213.2810 4045.8173 5593.0540 12.9424 -110961.8970 4922.0007 0.0000 0.0000 0.0000 -93174.8016 0.0000 -93174.8016 -93174.8016 0.0000 -4146.7405 -4142.4893 369451.9076 -4146.7405 -4142.4893 LINE MINIMIZER BRACKET: DX 0.00024977 0.000351097 DU -0.179562 0.343128 DUDX -1342.03 15.5131 1926.81 PRESSURE: 3090 -4249.31 -34.7638 -102.401 -34.7638 -4398.6 15.4434 -102.401 15.4434 -3791.52 GPRESSURE: 3090 -4247.94 -32.9752 -103.672 -32.9601 -4392.23 13.6634 -102.277 15.7794 -3787.26 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3090 3213.1638 4045.8237 5593.0544 12.9426 -110961.7145 4921.9419 0.0000 0.0000 0.0000 -93174.7881 0.0000 -93174.7881 -93174.7881 0.0000 -4146.4747 -4142.4765 369451.9076 -4146.4747 -4142.4765 LINE MINIMIZER BRACKET: DX 2.4977e-05 0.000351097 DU -0.0135261 0.343128 DUDX -120.302 15.5131 1926.81 PRESSURE: 3091 -4249.54 -34.751 -102.412 -34.751 -4399.01 15.5084 -102.412 15.5084 -3791.59 GPRESSURE: 3091 -4247.92 -32.9369 -103.689 -32.9359 -4392.36 13.7296 -102.253 15.8886 -3787.19 ENERGY: 3091 3213.2692 4045.8179 5593.0541 12.9424 -110961.8787 4921.9948 0.0000 0.0000 0.0000 -93174.8003 0.0000 -93174.8003 -93174.8003 0.0000 -4146.7138 -4142.4880 369451.9076 -4146.7138 -4142.4880 LINE MINIMIZER BRACKET: DX 2.4977e-06 0.000351097 DU -0.0012834 0.343128 DUDX 1.91978 15.5131 1926.81 PRESSURE: 3092 -4249.57 -34.7524 -102.413 -34.7524 -4399.05 15.5155 -102.413 15.5155 -3791.6 GPRESSURE: 3092 -4247.92 -32.9356 -103.691 -32.9361 -4392.37 13.7365 -102.25 15.9006 -3787.18 ENERGY: 3092 3213.2810 4045.8173 5593.0540 12.9424 -110961.8970 4922.0007 0.0000 0.0000 0.0000 -93174.8016 0.0000 -93174.8016 -93174.8016 0.0000 -4146.7405 -4142.4893 369451.9076 -4146.7405 -4142.4893 LINE MINIMIZER REDUCING GRADIENT FROM 3573.14 TO 3.57314 PRESSURE: 3093 -4251.76 -35.7041 -102.568 -35.7041 -4400.68 14.8313 -102.568 14.8313 -3792.24 GPRESSURE: 3093 -4248.83 -33.9707 -103.988 -33.8568 -4392.58 13.2847 -102.263 15.3674 -3786.04 ENERGY: 3093 3213.3549 4045.8201 5593.0258 12.9260 -110963.3159 4922.3711 0.0000 0.0000 0.0000 -93175.8180 0.0000 -93175.8180 -93175.8180 0.0000 -4148.2266 -4142.4826 369451.9076 -4148.2266 -4142.4826 PRESSURE: 3094 -4254.21 -36.7086 -102.792 -36.7086 -4402.5 14.1529 -102.792 14.1529 -3793.16 GPRESSURE: 3094 -4249.81 -35.0534 -104.352 -34.8228 -4392.78 12.8347 -102.34 14.8391 -3785.02 ENERGY: 3094 3213.6974 4045.9194 5593.0012 12.9132 -110964.7748 4922.7603 0.0000 0.0000 0.0000 -93176.4833 0.0000 -93176.4833 -93176.4833 0.0000 -4149.9567 -4142.5340 369451.9076 -4149.9567 -4142.5340 PRESSURE: 3095 -4259.73 -38.7184 -103.2 -38.7184 -4406.65 12.7312 -103.2 12.7312 -3795.61 GPRESSURE: 3095 -4251.85 -37.2174 -105.023 -36.7546 -4393.11 11.857 -102.436 13.6971 -3783.01 ENERGY: 3095 3215.1881 4046.4078 5592.9625 12.8985 -110967.6666 4923.5961 0.0000 0.0000 0.0000 -93176.6137 0.0000 -93176.6137 -93176.6137 0.0000 -4153.9951 -4142.6564 369451.9076 -4153.9951 -4142.6564 PRESSURE: 3096 -4273.1 -42.653 -103.99 -42.653 -4417.54 9.95584 -103.99 9.95584 -3803 GPRESSURE: 3096 -4256 -41.4319 -106.284 -40.5025 -4394.06 9.93566 -102.547 11.4349 -3779.34 ENERGY: 3096 3221.3918 4048.5444 5592.9275 12.9127 -110973.5036 4925.5065 0.0000 0.0000 0.0000 -93172.2208 0.0000 -93172.2208 -93172.2208 0.0000 -4164.5457 -4143.1314 369451.9076 -4164.5457 -4143.1314 LINE MINIMIZER BRACKET: DX 0.000684335 0.00136867 DU -0.130407 4.39292 DUDX -1302.51 972.863 5539.21 PRESSURE: 3097 -4257.35 -37.8533 -103.024 -37.8533 -4404.8 13.3205 -103.024 13.3205 -3794.52 GPRESSURE: 3097 -4251.01 -36.2882 -104.738 -35.9221 -4392.95 12.2612 -102.392 14.1724 -3783.87 ENERGY: 3097 3214.4342 4046.1566 5592.9769 12.9029 -110966.4699 4923.2372 0.0000 0.0000 0.0000 -93176.7621 0.0000 -93176.7621 -93176.7621 0.0000 -4152.2214 -4142.6115 369451.9076 -4152.2214 -4142.6115 LINE MINIMIZER BRACKET: DX 0.000398212 0.000286123 DU -0.278772 0.148365 DUDX -1302.51 20.8229 972.863 PRESSURE: 3098 -4257.04 -37.7435 -102.996 -37.7435 -4404.55 13.3848 -102.996 13.3848 -3794.37 GPRESSURE: 3098 -4250.91 -36.1695 -104.695 -35.8175 -4392.93 12.2996 -102.383 14.2199 -3783.99 ENERGY: 3098 3214.3441 4046.1270 5592.9791 12.9037 -110966.3052 4923.1883 0.0000 0.0000 0.0000 -93176.7630 0.0000 -93176.7630 -93176.7630 0.0000 -4151.9876 -4142.6078 369451.9076 -4151.9876 -4142.6078 LINE MINIMIZER BRACKET: DX 0.000358391 3.98212e-05 DU -0.279621 0.000848818 DUDX -1302.51 -111.62 20.8229 PRESSURE: 3099 -4257.17 -37.7907 -103.013 -37.7907 -4404.65 13.3513 -103.013 13.3513 -3794.42 GPRESSURE: 3099 -4250.95 -36.2206 -104.717 -35.8628 -4392.94 12.2772 -102.392 14.1934 -3783.93 ENERGY: 3099 3214.3815 4046.1393 5592.9782 12.9033 -110966.3708 4923.2088 0.0000 0.0000 0.0000 -93176.7597 0.0000 -93176.7597 -93176.7597 0.0000 -4152.0818 -4142.6057 369451.9076 -4152.0818 -4142.6057 LINE MINIMIZER BRACKET: DX 0.000358391 1.6718e-05 DU -0.279621 0.00322232 DUDX -1302.51 -111.62 -56.0181 PRESSURE: 3100 -4257.04 -37.7435 -102.996 -37.7435 -4404.55 13.3848 -102.996 13.3848 -3794.37 GPRESSURE: 3100 -4250.91 -36.1695 -104.695 -35.8175 -4392.93 12.2996 -102.383 14.2198 -3783.99 TIMING: 3100 CPU: 35.0678, 0.0109411/step Wall: 35.0678, 0.0109411/step, 0.00273528 hours remaining, 3780.484375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3100 3214.3441 4046.1270 5592.9791 12.9037 -110966.3052 4923.1883 0.0000 0.0000 0.0000 -93176.7629 0.0000 -93176.7629 -93176.7629 0.0000 -4151.9876 -4142.6078 369451.9076 -4151.9876 -4142.6078 LINE MINIMIZER REDUCING GRADIENT FROM 3651.32 TO 3.65132 PRESSURE: 3101 -4252.31 -35.4164 -102.225 -35.4164 -4397.37 12.833 -102.225 12.833 -3794.29 GPRESSURE: 3101 -4249.68 -34.984 -105.169 -33.773 -4390.03 11.6452 -103.037 13.4512 -3786.57 ENERGY: 3101 3212.9549 4045.7408 5592.9119 12.8556 -110966.9730 4923.9715 0.0000 0.0000 0.0000 -93178.5384 0.0000 -93178.5384 -93178.5384 0.0000 -4147.9900 -4142.0922 369451.9076 -4147.9900 -4142.0922 PRESSURE: 3102 -4248.41 -33.1182 -101.453 -33.1182 -4391.01 12.2528 -101.453 12.2528 -3795.17 GPRESSURE: 3102 -4248.55 -33.8351 -105.625 -31.7678 -4387.21 10.9482 -103.673 12.642 -3789.41 ENERGY: 3102 3212.4776 4045.6771 5592.8637 12.8274 -110967.7318 4924.8253 0.0000 0.0000 0.0000 -93179.0608 0.0000 -93179.0608 -93179.0608 0.0000 -4144.8629 -4141.7255 369451.9076 -4144.8629 -4141.7255 PRESSURE: 3103 -4242.65 -28.3852 -99.9215 -28.3852 -4380.78 10.9963 -99.9215 10.9963 -3798.95 GPRESSURE: 3103 -4246.14 -31.4001 -106.485 -27.6285 -4381.83 9.41891 -104.901 10.8576 -3795.03 ENERGY: 3103 3214.2597 4046.5168 5592.8242 12.8301 -110969.1184 4926.7527 0.0000 0.0000 0.0000 -93175.9349 0.0000 -93175.9349 -93175.9349 0.0000 -4140.7925 -4140.9972 369451.9076 -4140.7925 -4140.9972 LINE MINIMIZER BRACKET: DX 0.000673984 0.00134797 DU -0.522461 3.12595 DUDX -1670.1 314.251 4295.58 PRESSURE: 3104 -4248.92 -33.4277 -101.579 -33.4277 -4391.84 12.3523 -101.579 12.3523 -3794.95 GPRESSURE: 3104 -4248.71 -33.9778 -105.575 -32.0345 -4387.58 11.0652 -103.596 12.7774 -3788.95 ENERGY: 3104 3212.4902 4045.6663 5592.8695 12.8302 -110967.5945 4924.6977 0.0000 0.0000 0.0000 -93179.0406 0.0000 -93179.0406 -93179.0406 0.0000 -4145.2369 -4141.7463 369451.9076 -4145.2369 -4141.7463 LINE MINIMIZER BRACKET: DX 9.72065e-05 0.00134797 DU -0.020242 3.12595 DUDX 27.7878 314.251 4295.58 PRESSURE: 3105 -4248.41 -33.1182 -101.453 -33.1182 -4391.01 12.2528 -101.453 12.2528 -3795.17 GPRESSURE: 3105 -4248.55 -33.8351 -105.625 -31.7678 -4387.21 10.9482 -103.673 12.642 -3789.41 ENERGY: 3105 3212.4776 4045.6771 5592.8637 12.8274 -110967.7318 4924.8253 0.0000 0.0000 0.0000 -93179.0608 0.0000 -93179.0608 -93179.0608 0.0000 -4144.8629 -4141.7255 369451.9076 -4144.8629 -4141.7255 LINE MINIMIZER REDUCING GRADIENT FROM 4444.77 TO 4.44477 PRESSURE: 3106 -4248.33 -34.0919 -100.843 -34.0919 -4389.45 12.0773 -100.843 12.0773 -3789.02 GPRESSURE: 3106 -4250.08 -35.7098 -105.236 -33.3069 -4388.3 10.6605 -103.845 12.7264 -3786.28 ENERGY: 3106 3211.6396 4046.0356 5592.8144 12.7876 -110970.1290 4925.9811 0.0000 0.0000 0.0000 -93180.8706 0.0000 -93180.8706 -93180.8706 0.0000 -4142.2664 -4141.5513 369451.9076 -4142.2664 -4141.5513 PRESSURE: 3107 -4249.3 -35.0946 -100.238 -35.0946 -4388.79 11.9311 -100.238 11.9311 -3783.87 GPRESSURE: 3107 -4251.68 -37.5957 -104.84 -34.8639 -4389.32 10.3817 -104.004 12.8045 -3783.2 ENERGY: 3107 3211.7776 4046.8067 5592.7881 12.7637 -110972.4972 4927.2273 0.0000 0.0000 0.0000 -93181.1339 0.0000 -93181.1339 -93181.1339 0.0000 -4140.6497 -4141.3994 369451.9076 -4140.6497 -4141.3994 PRESSURE: 3108 -4254.12 -37.0766 -98.9868 -37.0766 -4390.52 11.4556 -98.9868 11.4556 -3776.81 GPRESSURE: 3108 -4254.86 -41.3202 -103.965 -37.9091 -4391.52 9.56424 -104.24 12.6782 -3777.47 ENERGY: 3108 3214.9906 4049.5855 5592.8044 12.7634 -110977.2718 4930.0029 0.0000 0.0000 0.0000 -93177.1249 0.0000 -93177.1249 -93177.1249 0.0000 -4140.4813 -4141.2849 369451.9076 -4140.4813 -4141.2849 LINE MINIMIZER BRACKET: DX 0.000569856 0.00113971 DU -0.263305 4.009 DUDX -1807.22 839.795 6168.32 PRESSURE: 3109 -4248.83 -34.7563 -100.398 -34.7563 -4388.9 11.9803 -100.398 11.9803 -3785.36 GPRESSURE: 3109 -4251.12 -36.9731 -104.933 -34.3495 -4389 10.4797 -103.92 12.7868 -3784.13 ENERGY: 3109 3211.6263 4046.5129 5592.7941 12.7697 -110971.7069 4926.8153 0.0000 0.0000 0.0000 -93181.1886 0.0000 -93181.1886 -93181.1886 0.0000 -4141.0332 -4141.4158 369451.9076 -4141.0332 -4141.4158 LINE MINIMIZER BRACKET: DX 0.000386055 0.000183801 DU -0.318035 0.0547301 DUDX -1807.22 -15.017 839.795 PRESSURE: 3110 -4248.85 -34.7904 -100.369 -34.7904 -4388.88 11.9798 -100.369 11.9798 -3785.19 GPRESSURE: 3110 -4251.15 -37.0357 -104.91 -34.4016 -4389.03 10.4751 -103.916 12.7931 -3784.02 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3110 3211.6369 4046.5404 5592.7934 12.7690 -110971.7716 4926.8561 0.0000 0.0000 0.0000 -93181.1759 0.0000 -93181.1759 -93181.1759 0.0000 -4140.9751 -4141.3992 369451.9076 -4140.9751 -4141.3992 LINE MINIMIZER BRACKET: DX 0.000386055 1.83801e-05 DU -0.318035 0.0127266 DUDX -1807.22 -15.017 70.444 PRESSURE: 3111 -4248.84 -34.7583 -100.396 -34.7583 -4388.9 11.9799 -100.396 11.9799 -3785.35 GPRESSURE: 3111 -4251.13 -36.9778 -104.932 -34.3534 -4389 10.479 -103.921 12.7869 -3784.12 ENERGY: 3111 3211.6273 4046.5156 5592.7940 12.7696 -110971.7132 4926.8194 0.0000 0.0000 0.0000 -93181.1872 0.0000 -93181.1872 -93181.1872 0.0000 -4141.0271 -4141.4139 369451.9076 -4141.0271 -4141.4139 LINE MINIMIZER BRACKET: DX 0.000386055 1.83801e-06 DU -0.318035 0.0014432 DUDX -1807.22 -15.017 -6.46641 PRESSURE: 3112 -4248.83 -34.7563 -100.398 -34.7563 -4388.9 11.9803 -100.398 11.9803 -3785.36 GPRESSURE: 3112 -4251.12 -36.9731 -104.933 -34.3494 -4389 10.4797 -103.92 12.7868 -3784.13 ENERGY: 3112 3211.6263 4046.5129 5592.7941 12.7697 -110971.7069 4926.8153 0.0000 0.0000 0.0000 -93181.1886 0.0000 -93181.1886 -93181.1886 0.0000 -4141.0332 -4141.4158 369451.9076 -4141.0332 -4141.4158 LINE MINIMIZER REDUCING GRADIENT FROM 4111.27 TO 4.11127 PRESSURE: 3113 -4250.23 -35.9999 -102.103 -35.9999 -4391.41 11.6173 -102.103 11.6173 -3784.5 GPRESSURE: 3113 -4249.81 -37.4288 -104.835 -34.8342 -4389.15 11.6465 -104.388 13.5375 -3782.54 ENERGY: 3113 3212.1404 4047.6274 5592.7750 12.7768 -110975.9585 4927.6794 0.0000 0.0000 0.0000 -93182.9595 0.0000 -93182.9595 -93182.9595 0.0000 -4142.0446 -4140.4984 369451.9076 -4142.0446 -4140.4984 PRESSURE: 3114 -4252.44 -37.2888 -103.744 -37.2888 -4394.9 11.2566 -103.744 11.2566 -3784.62 GPRESSURE: 3114 -4248.45 -37.9216 -104.638 -35.3543 -4389.45 12.7952 -104.768 14.2568 -3781.14 ENERGY: 3114 3213.6725 4049.1503 5592.7690 12.7905 -110980.2627 4928.6154 0.0000 0.0000 0.0000 -93183.2649 0.0000 -93183.2649 -93183.2649 0.0000 -4143.9859 -4139.6805 369451.9076 -4143.9859 -4139.6805 PRESSURE: 3115 -4259.59 -39.8536 -107.298 -39.8536 -4404.48 10.6281 -107.298 10.6281 -3787.26 GPRESSURE: 3115 -4245.96 -38.8652 -104.436 -36.3379 -4390.14 15.1012 -105.709 15.7136 -3778.31 ENERGY: 3115 3219.7910 4053.4257 5592.7964 12.8377 -110988.8279 4930.7111 0.0000 0.0000 0.0000 -93179.2660 0.0000 -93179.2660 -93179.2660 0.0000 -4150.4439 -4138.1368 369451.9076 -4150.4439 -4138.1368 LINE MINIMIZER BRACKET: DX 0.000618619 0.00123724 DU -0.305441 3.99894 DUDX -1678.28 759.561 5655.99 PRESSURE: 3116 -4251.66 -36.8927 -103.214 -36.8927 -4393.74 11.3162 -103.214 11.3162 -3784.51 GPRESSURE: 3116 -4248.85 -37.7678 -104.669 -35.1941 -4389.35 12.4017 -104.622 13.9917 -3781.58 ENERGY: 3116 3213.1008 4048.6457 5592.7694 12.7857 -110978.9592 4928.3241 0.0000 0.0000 0.0000 -93183.3337 0.0000 -93183.3337 -93183.3337 0.0000 -4143.3061 -4139.9254 369451.9076 -4143.3061 -4139.9254 LINE MINIMIZER BRACKET: DX 0.000431163 0.000187455 DU -0.374184 0.068743 DUDX -1678.28 20.2973 759.561 PRESSURE: 3117 -4251.48 -36.7982 -103.101 -36.7982 -4393.46 11.3495 -103.101 11.3495 -3784.48 GPRESSURE: 3117 -4248.93 -37.7299 -104.683 -35.1548 -4389.3 12.3302 -104.597 13.95 -3781.67 ENERGY: 3117 3212.9825 4048.5349 5592.7697 12.7846 -110978.6423 4928.2580 0.0000 0.0000 0.0000 -93183.3126 0.0000 -93183.3126 -93183.3126 0.0000 -4143.1433 -4139.9640 369451.9076 -4143.1433 -4139.9640 LINE MINIMIZER BRACKET: DX 4.31163e-05 0.000187455 DU -0.0210477 0.068743 DUDX -149.625 20.2973 759.561 PRESSURE: 3118 -4251.64 -36.886 -103.202 -36.886 -4393.72 11.3184 -103.202 11.3184 -3784.51 GPRESSURE: 3118 -4248.86 -37.7666 -104.67 -35.1931 -4389.35 12.3934 -104.618 13.9865 -3781.58 ENERGY: 3118 3213.0887 4048.6345 5592.7694 12.7856 -110978.9271 4928.3175 0.0000 0.0000 0.0000 -93183.3315 0.0000 -93183.3315 -93183.3315 0.0000 -4143.2893 -4139.9289 369451.9076 -4143.2893 -4139.9289 LINE MINIMIZER BRACKET: DX 4.31163e-06 0.000187455 DU -0.00218158 0.068743 DUDX 3.29531 20.2973 759.561 PRESSURE: 3119 -4251.66 -36.8927 -103.214 -36.8927 -4393.74 11.3162 -103.214 11.3162 -3784.51 GPRESSURE: 3119 -4248.85 -37.7678 -104.669 -35.1941 -4389.35 12.4017 -104.622 13.9917 -3781.58 ENERGY: 3119 3213.1008 4048.6457 5592.7694 12.7857 -110978.9592 4928.3241 0.0000 0.0000 0.0000 -93183.3337 0.0000 -93183.3337 -93183.3337 0.0000 -4143.3061 -4139.9254 369451.9076 -4143.3061 -4139.9254 LINE MINIMIZER REDUCING GRADIENT FROM 4011.86 TO 4.01186 PRESSURE: 3120 -4249.77 -35.0571 -104.624 -35.0571 -4387.85 12.4656 -104.624 12.4656 -3785.28 GPRESSURE: 3120 -4248.16 -35.916 -104.306 -33.2556 -4384.87 13.2596 -104.579 14.8167 -3783.51 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3120 3213.1033 4049.1930 5592.7289 12.8029 -110981.7835 4928.9663 0.0000 0.0000 0.0000 -93184.9891 0.0000 -93184.9891 -93184.9891 0.0000 -4140.9698 -4138.8499 369451.9076 -4140.9698 -4138.8499 PRESSURE: 3121 -4248.76 -33.2488 -106.064 -33.2488 -4382.84 13.5296 -106.064 13.5296 -3786.8 GPRESSURE: 3121 -4247.56 -34.0918 -103.951 -31.3425 -4380.47 14.0101 -104.54 15.5425 -3785.43 ENERGY: 3121 3214.2664 4050.1377 5592.7024 12.8346 -110984.5687 4929.6767 0.0000 0.0000 0.0000 -93184.9508 0.0000 -93184.9508 -93184.9508 0.0000 -4139.4676 -4137.8196 369451.9076 -4139.4676 -4137.8196 LINE MINIMIZER BRACKET: DX 0.000614493 0.000614493 DU -1.65543 0.0382928 DUDX -4011.86 -1337.95 1338.71 PRESSURE: 3122 -4249.22 -34.1915 -105.334 -34.1915 -4385.38 12.9943 -105.334 12.9943 -3785.88 GPRESSURE: 3122 -4247.91 -35.0438 -104.162 -32.34 -4382.79 13.6359 -104.586 15.1878 -3784.4 ENERGY: 3122 3213.5142 4049.5948 5592.7145 12.8162 -110983.1310 4929.2971 0.0000 0.0000 0.0000 -93185.1942 0.0000 -93185.1942 -93185.1942 0.0000 -4140.1607 -4138.3663 369451.9076 -4140.1607 -4138.3663 LINE MINIMIZER BRACKET: DX 0.000293573 0.00032092 DU -0.205094 0.243387 DUDX -1337.95 -59.4842 1338.71 PRESSURE: 3123 -4249.15 -34.1036 -105.393 -34.1036 -4385.1 13.0496 -105.393 13.0496 -3785.96 GPRESSURE: 3123 -4247.86 -34.9554 -104.128 -32.247 -4382.54 13.6754 -104.567 15.2251 -3784.5 ENERGY: 3123 3213.5752 4049.6442 5592.7131 12.8179 -110983.2659 4929.3342 0.0000 0.0000 0.0000 -93185.1812 0.0000 -93185.1812 -93185.1812 0.0000 -4140.0713 -4138.3016 369451.9076 -4140.0713 -4138.3016 LINE MINIMIZER BRACKET: DX 0.000293573 3.2092e-05 DU -0.205094 0.0129666 DUDX -1337.95 -59.4842 80.2311 PRESSURE: 3124 -4249.21 -34.185 -105.343 -34.185 -4385.35 13.0009 -105.343 13.0009 -3785.89 GPRESSURE: 3124 -4247.9 -35.0372 -104.162 -32.333 -4382.77 13.641 -104.587 15.193 -3784.41 ENERGY: 3124 3213.5202 4049.5997 5592.7144 12.8164 -110983.1425 4929.3008 0.0000 0.0000 0.0000 -93185.1910 0.0000 -93185.1910 -93185.1910 0.0000 -4140.1495 -4138.3577 369451.9076 -4140.1495 -4138.3577 LINE MINIMIZER BRACKET: DX 0.000293573 3.2092e-06 DU -0.205094 0.00315792 DUDX -1337.95 -59.4842 -45.4907 PRESSURE: 3125 -4249.22 -34.1915 -105.334 -34.1915 -4385.38 12.9943 -105.334 12.9943 -3785.88 GPRESSURE: 3125 -4247.91 -35.0438 -104.162 -32.34 -4382.79 13.6359 -104.586 15.1879 -3784.4 ENERGY: 3125 3213.5142 4049.5948 5592.7145 12.8162 -110983.1311 4929.2971 0.0000 0.0000 0.0000 -93185.1942 0.0000 -93185.1942 -93185.1942 0.0000 -4140.1607 -4138.3663 369451.9076 -4140.1607 -4138.3663 LINE MINIMIZER REDUCING GRADIENT FROM 3592.52 TO 3.59252 PRESSURE: 3126 -4246.84 -35.3326 -105.541 -35.3326 -4382.76 13.0666 -105.541 13.0666 -3783.35 GPRESSURE: 3126 -4247.8 -36.0794 -103.671 -33.2974 -4382.56 12.8224 -104.161 14.6853 -3783.23 ENERGY: 3126 3212.6605 4049.5570 5592.6892 12.8332 -110983.4728 4929.5825 0.0000 0.0000 0.0000 -93186.1505 0.0000 -93186.1505 -93186.1505 0.0000 -4137.6507 -4137.8597 369451.9076 -4137.6507 -4137.8597 PRESSURE: 3127 -4244.65 -36.4691 -105.792 -36.4691 -4380.41 13.117 -105.792 13.117 -3781.05 GPRESSURE: 3127 -4247.7 -37.1096 -103.215 -34.2447 -4382.41 11.9855 -103.773 14.1578 -3782.11 ENERGY: 3127 3212.0125 4049.6063 5592.6683 12.8562 -110983.8521 4929.8824 0.0000 0.0000 0.0000 -93186.8265 0.0000 -93186.8265 -93186.8265 0.0000 -4135.3701 -4137.4083 369451.9076 -4135.3701 -4137.4083 PRESSURE: 3128 -4241.02 -38.718 -106.367 -38.718 -4376.15 13.2936 -106.367 13.2936 -3777.09 GPRESSURE: 3128 -4247.71 -39.1409 -102.336 -36.1144 -4382.04 10.371 -103.038 13.1633 -3780.01 ENERGY: 3128 3211.3340 4049.9662 5592.6399 12.9202 -110984.6543 4930.5262 0.0000 0.0000 0.0000 -93187.2678 0.0000 -93187.2678 -93187.2678 0.0000 -4131.4238 -4136.5872 369451.9076 -4131.4238 -4136.5872 PRESSURE: 3129 -4236.01 -43.225 -107.559 -43.225 -4369.99 13.5585 -107.559 13.5585 -3771.5 GPRESSURE: 3129 -4247.8 -43.2083 -100.501 -39.844 -4381.52 7.01655 -101.48 11.0405 -3776.05 ENERGY: 3129 3212.4496 4051.7305 5592.6367 13.1198 -110986.2848 4931.9952 0.0000 0.0000 0.0000 -93184.3530 0.0000 -93184.3530 -93184.3530 0.0000 -4125.8328 -4135.1229 369451.9076 -4125.8328 -4135.1229 LINE MINIMIZER BRACKET: DX 0.00064708 0.00129416 DU -0.441298 2.9148 DUDX -1643.83 307.309 4220.25 PRESSURE: 3130 -4241.51 -38.3806 -106.296 -38.3806 -4376.81 13.2779 -106.296 13.2779 -3777.67 GPRESSURE: 3130 -4247.68 -38.8394 -102.494 -35.8366 -4382.13 10.6343 -103.174 13.3295 -3780.35 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3130 3211.3854 4049.8875 5592.6432 12.9087 -110984.5383 4930.4223 0.0000 0.0000 0.0000 -93187.2913 0.0000 -93187.2913 -93187.2913 0.0000 -4131.9959 -4136.7210 369451.9076 -4131.9959 -4136.7210 LINE MINIMIZER BRACKET: DX 0.000546577 0.000100503 DU -0.464839 0.0235406 DUDX -1643.83 4.00556 307.309 PRESSURE: 3131 -4241.79 -38.1948 -106.254 -38.1948 -4377.15 13.2612 -106.254 13.2612 -3777.97 GPRESSURE: 3131 -4247.67 -38.673 -102.575 -35.6836 -4382.17 10.77 -103.244 13.4126 -3780.52 ENERGY: 3131 3211.4217 4049.8482 5592.6451 12.9027 -110984.4666 4930.3664 0.0000 0.0000 0.0000 -93187.2826 0.0000 -93187.2826 -93187.2826 0.0000 -4132.3058 -4136.7859 369451.9076 -4132.3058 -4136.7859 LINE MINIMIZER BRACKET: DX 5.46577e-05 0.000100503 DU -0.00869104 0.0235406 DUDX -160.875 4.00556 307.309 PRESSURE: 3132 -4241.53 -38.3665 -106.295 -38.3665 -4376.84 13.2803 -106.295 13.2803 -3777.7 GPRESSURE: 3132 -4247.67 -38.8267 -102.506 -35.8259 -4382.13 10.6517 -103.185 13.3418 -3780.36 ENERGY: 3132 3211.3887 4049.8834 5592.6433 12.9081 -110984.5252 4930.4167 0.0000 0.0000 0.0000 -93187.2849 0.0000 -93187.2849 -93187.2849 0.0000 -4132.0204 -4136.7212 369451.9076 -4132.0204 -4136.7212 LINE MINIMIZER BRACKET: DX 5.46577e-06 0.000100503 DU -0.00640464 0.0235406 DUDX -12.4622 4.00556 307.309 PRESSURE: 3133 -4241.51 -38.3796 -106.295 -38.3796 -4376.81 13.2776 -106.295 13.2776 -3777.68 GPRESSURE: 3133 -4247.68 -38.8385 -102.494 -35.836 -4382.13 10.6355 -103.174 13.3302 -3780.35 ENERGY: 3133 3211.3857 4049.8870 5592.6432 12.9086 -110984.5370 4930.4217 0.0000 0.0000 0.0000 -93187.2907 0.0000 -93187.2907 -93187.2907 0.0000 -4131.9984 -4136.7210 369451.9076 -4131.9984 -4136.7210 LINE MINIMIZER BRACKET: DX 5.46577e-07 0.000100503 DU -0.000611526 0.0235406 DUDX 2.35524 4.00556 307.309 PRESSURE: 3134 -4241.51 -38.3806 -106.296 -38.3806 -4376.81 13.2779 -106.296 13.2779 -3777.67 GPRESSURE: 3134 -4247.68 -38.8394 -102.494 -35.8366 -4382.13 10.6344 -103.174 13.3295 -3780.35 ENERGY: 3134 3211.3854 4049.8875 5592.6432 12.9087 -110984.5383 4930.4223 0.0000 0.0000 0.0000 -93187.2913 0.0000 -93187.2913 -93187.2913 0.0000 -4131.9959 -4136.7210 369451.9076 -4131.9959 -4136.7210 LINE MINIMIZER REDUCING GRADIENT FROM 3944.06 TO 3.94406 PRESSURE: 3135 -4238.81 -37.9694 -107.647 -37.9694 -4380.48 13.0957 -107.647 13.0957 -3778.91 GPRESSURE: 3135 -4243.72 -38.0257 -103.624 -35.1242 -4385.64 10.2085 -104.653 12.3973 -3780.37 ENERGY: 3135 3210.6700 4050.1757 5592.6333 12.9864 -110986.5912 4931.1780 0.0000 0.0000 0.0000 -93188.9477 0.0000 -93188.9477 -93188.9477 0.0000 -4132.7330 -4136.5756 369451.9076 -4132.7330 -4136.5756 PRESSURE: 3136 -4236.9 -37.5326 -109.036 -37.5326 -4385.14 12.9495 -109.036 12.9495 -3781 GPRESSURE: 3136 -4239.78 -37.1914 -104.764 -34.3805 -4389.34 9.79926 -106.135 11.4741 -3780.46 ENERGY: 3136 3210.9187 4050.8523 5592.6415 13.0812 -110988.6732 4932.0000 0.0000 0.0000 0.0000 -93189.1795 0.0000 -93189.1795 -93189.1795 0.0000 -4134.3443 -4136.5260 369451.9076 -4134.3443 -4136.5260 PRESSURE: 3137 -4235.44 -36.5831 -111.846 -36.5831 -4396.96 12.6387 -111.846 12.6387 -3787.87 GPRESSURE: 3137 -4231.94 -35.4394 -106.979 -32.7899 -4396.94 8.9224 -109.052 9.54482 -3780.97 ENERGY: 3137 3214.3123 4053.3715 5592.7116 13.3220 -110992.8348 4933.8502 0.0000 0.0000 0.0000 -93185.2672 0.0000 -93185.2672 -93185.2672 0.0000 -4140.0909 -4136.6173 369451.9076 -4140.0909 -4136.6173 LINE MINIMIZER BRACKET: DX 0.000604169 0.00120834 DU -0.23184 3.91237 DUDX -1561.56 825.573 5617.25 PRESSURE: 3138 -4237.47 -37.6773 -108.551 -37.6773 -4383.52 12.9905 -108.551 12.9905 -3780.2 GPRESSURE: 3138 -4241.13 -37.4699 -104.365 -34.6307 -4388.14 9.93014 -105.619 11.7832 -3780.43 ENERGY: 3138 3210.7254 4050.5777 5592.6367 13.0470 -110987.9902 4931.7118 0.0000 0.0000 0.0000 -93189.2917 0.0000 -93189.2917 -93189.2917 0.0000 -4133.7284 -4136.5651 369451.9076 -4133.7284 -4136.5651 LINE MINIMIZER BRACKET: DX 0.000397941 0.000206228 DU -0.343958 0.112118 DUDX -1561.56 10.3443 825.573 PRESSURE: 3139 -4237.59 -37.7132 -108.469 -37.7132 -4383.22 13.0025 -108.469 13.0025 -3780.05 GPRESSURE: 3139 -4241.39 -37.5323 -104.3 -34.6873 -4387.91 9.96001 -105.531 11.8456 -3780.42 ENERGY: 3139 3210.7010 4050.5299 5592.6360 13.0406 -110987.8560 4931.6571 0.0000 0.0000 0.0000 -93189.2914 0.0000 -93189.2914 -93189.2914 0.0000 -4133.6185 -4136.5706 369451.9076 -4133.6185 -4136.5706 LINE MINIMIZER BRACKET: DX 3.97941e-05 0.000206228 DU -0.000237454 0.112118 DUDX -146.873 10.3443 825.573 PRESSURE: 3140 -4237.51 -37.6875 -108.524 -37.6875 -4383.44 12.9908 -108.524 12.9908 -3780.14 GPRESSURE: 3140 -4241.21 -37.4884 -104.344 -34.6477 -4388.08 9.93649 -105.59 11.7994 -3780.42 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3140 3210.7172 4050.5623 5592.6365 13.0449 -110987.9497 4931.6945 0.0000 0.0000 0.0000 -93189.2943 0.0000 -93189.2943 -93189.2943 0.0000 -4133.6953 -4136.5689 369451.9076 -4133.6953 -4136.5689 LINE MINIMIZER BRACKET: DX 2.71759e-05 1.26183e-05 DU -0.00288874 0.00265129 DUDX -146.873 -39.4889 10.3443 PRESSURE: 3141 -4237.51 -37.6856 -108.527 -37.6856 -4383.45 12.9919 -108.527 12.9919 -3780.15 GPRESSURE: 3141 -4241.21 -37.4856 -104.346 -34.645 -4388.08 9.93688 -105.593 11.7989 -3780.42 ENERGY: 3141 3210.7180 4050.5638 5592.6365 13.0451 -110987.9552 4931.6962 0.0000 0.0000 0.0000 -93189.2955 0.0000 -93189.2955 -93189.2955 0.0000 -4133.7001 -4136.5700 369451.9076 -4133.7001 -4136.5700 LINE MINIMIZER BRACKET: DX 1.26183e-06 1.13564e-05 DU -0.00122926 0.00388055 DUDX -39.4889 -34.5076 10.3443 PRESSURE: 3142 -4237.51 -37.6867 -108.531 -37.6867 -4383.46 12.9903 -108.531 12.9903 -3780.16 GPRESSURE: 3142 -4241.2 -37.4857 -104.349 -34.6456 -4388.09 9.93491 -105.597 11.7958 -3780.42 ENERGY: 3142 3210.7187 4050.5652 5592.6365 13.0453 -110987.9612 4931.6978 0.0000 0.0000 0.0000 -93189.2977 0.0000 -93189.2977 -93189.2977 0.0000 -4133.7056 -4136.5720 369451.9076 -4133.7056 -4136.5720 LINE MINIMIZER BRACKET: DX 1.13564e-06 1.02208e-05 DU -0.00211817 0.00599872 DUDX -34.5076 -30.0287 10.3443 PRESSURE: 3143 -4237.5 -37.6857 -108.534 -37.6857 -4383.46 12.991 -108.534 12.991 -3780.16 GPRESSURE: 3143 -4241.2 -37.484 -104.352 -34.6439 -4388.1 9.93513 -105.601 11.7952 -3780.43 ENERGY: 3143 3210.7194 4050.5665 5592.6365 13.0455 -110987.9655 4931.6992 0.0000 0.0000 0.0000 -93189.2985 0.0000 -93189.2985 -93189.2985 0.0000 -4133.7094 -4136.5728 369451.9076 -4133.7094 -4136.5728 LINE MINIMIZER BRACKET: DX 1.02208e-06 9.19872e-06 DU -0.000817894 0.00681661 DUDX -30.0287 -25.9923 10.3443 PRESSURE: 3144 -4237.5 -37.6834 -108.535 -37.6834 -4383.47 12.9909 -108.535 12.9909 -3780.16 GPRESSURE: 3144 -4241.19 -37.4814 -104.353 -34.6412 -4388.1 9.93447 -105.602 11.7938 -3780.43 ENERGY: 3144 3210.7200 4050.5676 5592.6365 13.0456 -110987.9677 4931.7004 0.0000 0.0000 0.0000 -93189.2975 0.0000 -93189.2975 -93189.2975 0.0000 -4133.7110 -4136.5718 369451.9076 -4133.7110 -4136.5718 LINE MINIMIZER BRACKET: DX 1.02208e-06 9.19872e-07 DU -0.000817894 0.00093994 DUDX -30.0287 -25.9923 -22.3668 PRESSURE: 3145 -4237.5 -37.6857 -108.534 -37.6857 -4383.46 12.991 -108.534 12.991 -3780.16 GPRESSURE: 3145 -4241.2 -37.484 -104.352 -34.6439 -4388.1 9.93514 -105.601 11.7952 -3780.43 ENERGY: 3145 3210.7194 4050.5665 5592.6365 13.0455 -110987.9655 4931.6992 0.0000 0.0000 0.0000 -93189.2985 0.0000 -93189.2985 -93189.2985 0.0000 -4133.7094 -4136.5728 369451.9076 -4133.7094 -4136.5728 LINE MINIMIZER REDUCING GRADIENT FROM 4094.15 TO 4.09415 PRESSURE: 3146 -4243.25 -36.2615 -107.831 -36.2615 -4387.61 12.1624 -107.831 12.1624 -3782.85 GPRESSURE: 3146 -4242.58 -36.423 -104.19 -34.1135 -4388.18 9.7153 -105.831 10.4153 -3780.73 ENERGY: 3146 3211.9068 4050.5942 5592.6012 13.0390 -110991.5827 4932.4824 0.0000 0.0000 0.0000 -93190.9592 0.0000 -93190.9592 -93190.9592 0.0000 -4137.9008 -4137.1614 369451.9076 -4137.9008 -4137.1614 PRESSURE: 3147 -4249.85 -34.782 -107.222 -34.782 -4392.67 11.3496 -107.222 11.3496 -3786.49 GPRESSURE: 3147 -4244.03 -35.3209 -104.077 -33.5341 -4388.35 9.48483 -106.102 9.01828 -3781.16 ENERGY: 3147 3214.0838 4050.9868 5592.5803 13.0380 -110995.2485 4933.3394 0.0000 0.0000 0.0000 -93191.2202 0.0000 -93191.2202 -93191.2202 0.0000 -4143.0036 -4137.8478 369451.9076 -4143.0036 -4137.8478 PRESSURE: 3148 -4265.71 -31.8288 -106.1 -31.8288 -4405.52 9.60228 -106.1 9.60228 -3796.47 GPRESSURE: 3148 -4247.16 -33.1815 -103.804 -32.4141 -4388.98 8.82288 -106.609 6.01255 -3782.21 ENERGY: 3148 3221.4122 4052.8648 5592.5820 13.0521 -111002.6871 4935.2822 0.0000 0.0000 0.0000 -93187.4938 0.0000 -93187.4938 -93187.4938 0.0000 -4155.8970 -4139.4506 369451.9076 -4155.8970 -4139.4506 LINE MINIMIZER BRACKET: DX 0.000590456 0.00118091 DU -0.261062 3.72641 DUDX -1666.83 764.727 5645.1 PRESSURE: 3149 -4247.69 -35.2393 -107.405 -35.2393 -4390.93 11.6146 -107.405 11.6146 -3785.22 GPRESSURE: 3149 -4243.6 -35.6584 -104.109 -33.7039 -4388.25 9.56637 -106.011 9.472 -3780.99 ENERGY: 3149 3213.2869 4050.8230 5592.5854 13.0377 -110994.0759 4933.0598 0.0000 0.0000 0.0000 -93191.2832 0.0000 -93191.2832 -93191.2832 0.0000 -4141.2821 -4137.6145 369451.9076 -4141.2821 -4137.6145 LINE MINIMIZER BRACKET: DX 0.000403385 0.00018707 DU -0.324023 0.0629604 DUDX -1666.83 -6.17814 764.727 PRESSURE: 3150 -4247.89 -35.1933 -107.387 -35.1933 -4391.1 11.5893 -107.387 11.5893 -3785.34 GPRESSURE: 3150 -4243.63 -35.6247 -104.108 -33.6868 -4388.26 9.56088 -106.021 9.42808 -3781 TIMING: 3150 CPU: 35.6155, 0.0109541/step Wall: 35.6155, 0.0109541/step, 0.00258638 hours remaining, 3780.484375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3150 3213.3621 4050.8377 5592.5848 13.0377 -110994.1870 4933.0874 0.0000 0.0000 0.0000 -93191.2773 0.0000 -93191.2773 -93191.2773 0.0000 -4141.4440 -4137.6314 369451.9076 -4141.4440 -4137.6314 LINE MINIMIZER BRACKET: DX 0.000403385 1.8707e-05 DU -0.324023 0.00590885 DUDX -1666.83 -6.17814 70.8859 PRESSURE: 3151 -4247.71 -35.2368 -107.406 -35.2368 -4390.94 11.6138 -107.406 11.6138 -3785.23 GPRESSURE: 3151 -4243.6 -35.6574 -104.112 -33.7043 -4388.25 9.56773 -106.015 9.46909 -3780.99 ENERGY: 3151 3213.2944 4050.8244 5592.5853 13.0377 -110994.0828 4933.0625 0.0000 0.0000 0.0000 -93191.2785 0.0000 -93191.2785 -93191.2785 0.0000 -4141.2939 -4137.6118 369451.9076 -4141.2939 -4137.6118 LINE MINIMIZER BRACKET: DX 0.000403385 1.8707e-06 DU -0.324023 0.00474342 DUDX -1666.83 -6.17814 1.51533 LINE MINIMIZER REDUCING GRADIENT FROM 3974.92 TO 3.97492 PRESSURE: 3152 -4248.49 -35.175 -108.019 -35.175 -4392.83 11.2511 -108.019 11.2511 -3785.74 GPRESSURE: 3152 -4243.76 -35.5301 -104.512 -33.7927 -4387.94 9.84593 -106.519 9.3002 -3780.96 ENERGY: 3152 3214.1811 4050.2392 5592.5090 12.9642 -110996.7646 4933.8096 0.0000 0.0000 0.0000 -93193.0616 0.0000 -93193.0616 -93193.0616 0.0000 -4142.3547 -4137.5523 369451.9076 -4142.3547 -4137.5523 PRESSURE: 3153 -4250.13 -35.2105 -108.614 -35.2105 -4395.54 10.8969 -108.614 10.8969 -3787.14 GPRESSURE: 3153 -4244.01 -35.5049 -104.864 -33.9797 -4387.64 10.1057 -106.981 9.11611 -3781.04 ENERGY: 3153 3215.8467 4049.9712 5592.4460 12.9027 -110999.4874 4934.6285 0.0000 0.0000 0.0000 -93193.6923 0.0000 -93193.6923 -93193.6923 0.0000 -4144.2722 -4137.5643 369451.9076 -4144.2722 -4137.5643 PRESSURE: 3154 -4255.78 -35.2487 -109.871 -35.2487 -4403.41 10.1981 -109.871 10.1981 -3792.27 GPRESSURE: 3154 -4244.55 -35.4458 -105.531 -34.316 -4387.09 10.5985 -107.866 8.71398 -3781.16 ENERGY: 3154 3221.5133 4050.3875 5592.3603 12.8160 -111004.8790 4936.4896 0.0000 0.0000 0.0000 -93191.3123 0.0000 -93191.3123 -93191.3123 0.0000 -4150.4860 -4137.6005 369451.9076 -4150.4860 -4137.6005 LINE MINIMIZER BRACKET: DX 0.000591294 0.00118259 DU -0.630696 2.38 DUDX -1981.64 13.8098 4016.03 PRESSURE: 3155 -4249.94 -35.2191 -108.568 -35.2191 -4395.21 10.9278 -108.568 10.9278 -3786.96 GPRESSURE: 3155 -4244 -35.5209 -104.842 -33.9729 -4387.65 10.0758 -106.951 9.13127 -3781.02 ENERGY: 3155 3215.6451 4049.9838 5592.4517 12.9083 -110999.2105 4934.5433 0.0000 0.0000 0.0000 -93193.6783 0.0000 -93193.6783 -93193.6783 0.0000 -4144.0391 -4137.5579 369451.9076 -4144.0391 -4137.5579 LINE MINIMIZER BRACKET: DX 5.91294e-05 0.00118259 DU -0.0139442 2.38 DUDX -185.771 13.8098 4016.03 PRESSURE: 3156 -4250.11 -35.2071 -108.61 -35.2071 -4395.5 10.8997 -108.61 10.8997 -3787.12 GPRESSURE: 3156 -4244.01 -35.5021 -104.862 -33.9751 -4387.63 10.1026 -106.979 9.11744 -3781.03 ENERGY: 3156 3215.8262 4049.9723 5592.4466 12.9032 -110999.4532 4934.6199 0.0000 0.0000 0.0000 -93193.6849 0.0000 -93193.6849 -93193.6849 0.0000 -4144.2418 -4137.5568 369451.9076 -4144.2418 -4137.5568 LINE MINIMIZER BRACKET: DX 5.91294e-06 0.00118259 DU -0.00730541 2.38 DUDX -6.14196 13.8098 4016.03 PRESSURE: 3157 -4250.13 -35.2086 -108.613 -35.2086 -4395.54 10.8974 -108.613 10.8974 -3787.14 GPRESSURE: 3157 -4244.01 -35.5032 -104.863 -33.9777 -4387.64 10.1056 -106.98 9.11635 -3781.03 ENERGY: 3157 3215.8446 4049.9713 5592.4461 12.9027 -110999.4823 4934.6276 0.0000 0.0000 0.0000 -93193.6899 0.0000 -93193.6899 -93193.6899 0.0000 -4144.2675 -4137.5620 369451.9076 -4144.2675 -4137.5620 LINE MINIMIZER BRACKET: DX 5.91294e-07 0.00118259 DU -0.00235962 2.38 DUDX 11.822 13.8098 4016.03 PRESSURE: 3158 -4250.13 -35.2105 -108.614 -35.2105 -4395.54 10.8969 -108.614 10.8969 -3787.14 GPRESSURE: 3158 -4244.01 -35.5049 -104.864 -33.9797 -4387.64 10.1057 -106.981 9.1161 -3781.04 ENERGY: 3158 3215.8467 4049.9712 5592.4460 12.9027 -110999.4874 4934.6285 0.0000 0.0000 0.0000 -93193.6923 0.0000 -93193.6923 -93193.6923 0.0000 -4144.2722 -4137.5643 369451.9076 -4144.2722 -4137.5643 LINE MINIMIZER REDUCING GRADIENT FROM 3998.09 TO 3.99809 PRESSURE: 3159 -4244.46 -33.3515 -109.095 -33.3515 -4392.97 11.8329 -109.095 11.8329 -3787.59 GPRESSURE: 3159 -4241.44 -34.5655 -106.913 -32.9011 -4388.41 10.9583 -109.097 9.90237 -3783.66 ENERGY: 3159 3214.5011 4049.2366 5592.3851 12.8604 -110999.7960 4935.5201 0.0000 0.0000 0.0000 -93195.2927 0.0000 -93195.2927 -93195.2927 0.0000 -4141.6751 -4137.8364 369451.9076 -4141.6751 -4137.8364 PRESSURE: 3160 -4239.61 -31.4495 -109.644 -31.4495 -4391.35 12.7313 -109.644 12.7313 -3788.95 GPRESSURE: 3160 -4238.9 -33.5877 -108.987 -31.7845 -4389.34 11.7722 -111.239 10.6506 -3786.39 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3160 3214.1872 4048.8177 5592.3380 12.8386 -111000.1497 4936.4814 0.0000 0.0000 0.0000 -93195.4869 0.0000 -93195.4869 -93195.4869 0.0000 -4139.9679 -4138.2117 369451.9076 -4139.9679 -4138.2117 PRESSURE: 3161 -4232.21 -27.5991 -110.847 -27.5991 -4390.5 14.5582 -110.847 14.5582 -3794.38 GPRESSURE: 3161 -4233.85 -31.6101 -113.112 -29.504 -4391.21 13.4147 -115.507 12.1696 -3792.18 ENERGY: 3161 3216.6551 4048.9271 5592.2858 12.8564 -111000.8124 4938.6206 0.0000 0.0000 0.0000 -93191.4675 0.0000 -93191.4675 -93191.4675 0.0000 -4139.0297 -4139.0815 369451.9076 -4139.0297 -4139.0815 LINE MINIMIZER BRACKET: DX 0.000582451 0.0011649 DU -0.194215 4.01937 DUDX -1535.03 930.821 5876.14 PRESSURE: 3162 -4241.32 -32.1566 -109.442 -32.1566 -4391.84 12.4102 -109.442 12.4102 -3788.33 GPRESSURE: 3162 -4239.85 -33.9529 -108.226 -32.2018 -4388.98 11.4811 -110.454 10.3868 -3785.36 ENERGY: 3162 3214.1828 4048.9351 5592.3537 12.8442 -111000.0190 4936.1193 0.0000 0.0000 0.0000 -93195.5838 0.0000 -93195.5838 -93195.5838 0.0000 -4140.4980 -4138.0661 369451.9076 -4140.4980 -4138.0661 LINE MINIMIZER BRACKET: DX 0.000368035 0.000214416 DU -0.291162 0.096947 DUDX -1535.03 22.7533 930.821 PRESSURE: 3163 -4241.62 -32.2736 -109.395 -32.2736 -4391.93 12.3657 -109.395 12.3657 -3788.25 GPRESSURE: 3163 -4240 -34.0117 -108.081 -32.2694 -4388.92 11.4416 -110.307 10.3524 -3785.2 ENERGY: 3163 3214.1961 4048.9596 5592.3566 12.8455 -110999.9972 4936.0581 0.0000 0.0000 0.0000 -93195.5813 0.0000 -93195.5813 -93195.5813 0.0000 -4140.6010 -4138.0423 369451.9076 -4140.6010 -4138.0423 LINE MINIMIZER BRACKET: DX 3.68035e-05 0.000214416 DU -0.00256791 0.096947 DUDX -133.031 22.7533 930.821 PRESSURE: 3164 -4241.36 -32.1685 -109.435 -32.1685 -4391.85 12.4045 -109.435 12.4045 -3788.33 GPRESSURE: 3164 -4239.87 -33.9581 -108.207 -32.2076 -4388.98 11.4763 -110.434 10.3826 -3785.35 ENERGY: 3164 3214.1842 4048.9381 5592.3541 12.8444 -111000.0189 4936.1118 0.0000 0.0000 0.0000 -93195.5864 0.0000 -93195.5864 -93195.5864 0.0000 -4140.5131 -4138.0658 369451.9076 -4140.5131 -4138.0658 LINE MINIMIZER BRACKET: DX 3.22783e-05 4.52519e-06 DU -0.00511133 0.00254342 DUDX -133.031 3.61152 22.7533 LINE MINIMIZER REDUCING GRADIENT FROM 3934.37 TO 3.93437 PRESSURE: 3165 -4240.02 -31.8786 -105.409 -31.8786 -4387.53 11.5466 -105.409 11.5466 -3782.64 GPRESSURE: 3165 -4239.72 -34.3635 -106.36 -32.5987 -4386.44 10.9627 -108.875 9.68334 -3782.76 ENERGY: 3165 3212.8210 4048.5567 5592.3046 12.8156 -111000.4914 4936.8069 0.0000 0.0000 0.0000 -93197.1866 0.0000 -93197.1866 -93197.1866 0.0000 -4136.7307 -4136.3067 369451.9076 -4136.7307 -4136.3067 PRESSURE: 3166 -4239.58 -31.5565 -101.468 -31.5565 -4383.92 10.757 -101.468 10.757 -3777.81 GPRESSURE: 3166 -4239.73 -34.762 -104.565 -32.9686 -4383.87 10.5028 -107.367 9.03601 -3780.24 ENERGY: 3166 3212.3768 4048.5034 5592.2694 12.8020 -111000.9743 4937.5680 0.0000 0.0000 0.0000 -93197.4547 0.0000 -93197.4547 -93197.4547 0.0000 -4133.7690 -4134.6137 369451.9076 -4133.7690 -4134.6137 PRESSURE: 3167 -4241.15 -30.8539 -93.5266 -30.8539 -4379.47 8.97707 -93.5266 8.97707 -3771.13 GPRESSURE: 3167 -4240.01 -35.5552 -100.824 -33.6934 -4379.2 9.35579 -104.198 7.51616 -3775.88 ENERGY: 3167 3214.2499 4049.3805 5592.2414 12.8204 -111002.2406 4939.2956 0.0000 0.0000 0.0000 -93194.2528 0.0000 -93194.2528 -93194.2528 0.0000 -4130.5838 -4131.7000 369451.9076 -4130.5838 -4131.7000 LINE MINIMIZER BRACKET: DX 0.000582057 0.00116411 DU -0.268032 3.20185 DUDX -1661.61 615.445 5185.61 PRESSURE: 3168 -4239.62 -31.6509 -102.587 -31.6509 -4384.89 10.9874 -102.587 10.9874 -3779.05 GPRESSURE: 3168 -4239.72 -34.6486 -105.073 -32.8658 -4384.62 10.6365 -107.793 9.2262 -3780.9 ENERGY: 3168 3212.4099 4048.4851 5592.2780 12.8044 -111000.8269 4937.3435 0.0000 0.0000 0.0000 -93197.5059 0.0000 -93197.5059 -93197.5059 0.0000 -4134.5238 -4135.0831 369451.9076 -4134.5238 -4135.0831 LINE MINIMIZER BRACKET: DX 0.000415586 0.000166471 DU -0.319279 0.0512475 DUDX -1661.61 -36.4048 615.445 PRESSURE: 3169 -4239.62 -31.6418 -102.481 -31.6418 -4384.8 10.9482 -102.481 10.9482 -3778.92 GPRESSURE: 3169 -4239.72 -34.6599 -105.028 -32.8756 -4384.55 10.6073 -107.756 9.19068 -3780.83 ENERGY: 3169 3212.4032 4048.4858 5592.2771 12.8041 -111000.8424 4937.3657 0.0000 0.0000 0.0000 -93197.5065 0.0000 -93197.5065 -93197.5065 0.0000 -4134.4461 -4135.0369 369451.9076 -4134.4461 -4135.0369 LINE MINIMIZER BRACKET: DX 1.66471e-05 0.000149824 DU -0.000599789 0.0518473 DUDX -36.4048 28.7502 615.445 PRESSURE: 3170 -4239.61 -31.6399 -102.501 -31.6399 -4384.82 10.9604 -102.501 10.9604 -3778.94 GPRESSURE: 3170 -4239.71 -34.6537 -105.035 -32.8698 -4384.57 10.618 -107.761 9.2022 -3780.84 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3170 3212.4047 4048.4856 5592.2773 12.8041 -111000.8320 4937.3608 0.0000 0.0000 0.0000 -93197.4996 0.0000 -93197.4996 -93197.4996 0.0000 -4134.4560 -4135.0399 369451.9076 -4134.4560 -4135.0399 LINE MINIMIZER BRACKET: DX 3.6941e-06 0.000149824 DU -0.00692847 0.0518473 DUDX 14.3363 28.7502 615.445 PRESSURE: 3171 -4239.62 -31.6418 -102.481 -31.6418 -4384.8 10.9482 -102.481 10.9482 -3778.92 GPRESSURE: 3171 -4239.72 -34.6599 -105.028 -32.8756 -4384.55 10.6072 -107.756 9.19067 -3780.83 ENERGY: 3171 3212.4032 4048.4858 5592.2771 12.8041 -111000.8424 4937.3657 0.0000 0.0000 0.0000 -93197.5065 0.0000 -93197.5065 -93197.5065 0.0000 -4134.4461 -4135.0369 369451.9076 -4134.4461 -4135.0369 LINE MINIMIZER REDUCING GRADIENT FROM 4017.97 TO 4.01797 PRESSURE: 3172 -4238.65 -32.3252 -102.145 -32.3252 -4387.98 10.9318 -102.145 10.9318 -3779.06 GPRESSURE: 3172 -4235.89 -34.4151 -104.626 -32.6196 -4383.87 11.3936 -107.34 9.9847 -3779.77 ENERGY: 3172 3213.0444 4048.7671 5592.2286 12.8366 -111004.1496 4938.0238 0.0000 0.0000 0.0000 -93199.2491 0.0000 -93199.2491 -93199.2491 0.0000 -4135.2310 -4133.1756 369451.9076 -4135.2310 -4133.1756 PRESSURE: 3173 -4238.59 -33.0419 -101.908 -33.0419 -4392.09 10.9145 -101.908 10.9145 -3780.07 GPRESSURE: 3173 -4232.2 -34.2109 -104.294 -32.4014 -4383.3 12.1585 -106.997 10.7596 -3778.79 ENERGY: 3173 3214.4603 4049.3855 5592.1931 12.8741 -111007.5442 4938.7457 0.0000 0.0000 0.0000 -93199.8856 0.0000 -93199.8856 -93199.8856 0.0000 -4136.9149 -4131.4339 369451.9076 -4136.9149 -4131.4339 PRESSURE: 3174 -4240.68 -34.4432 -101.379 -34.4432 -4402.84 10.854 -101.379 10.854 -3784.47 GPRESSURE: 3174 -4224.73 -33.7785 -103.48 -31.9483 -4382.37 13.6214 -106.173 12.2561 -3776.88 ENERGY: 3174 3219.6200 4051.6342 5592.1607 12.9637 -111014.2989 4940.3882 0.0000 0.0000 0.0000 -93197.5322 0.0000 -93197.5322 -93197.5322 0.0000 -4142.6633 -4127.9936 369451.9076 -4142.6633 -4127.9936 LINE MINIMIZER BRACKET: DX 0.000568437 0.00113687 DU -0.636437 2.35342 DUDX -1952.88 116.45 4272.5 PRESSURE: 3175 -4238.57 -32.9824 -101.923 -32.9824 -4391.61 10.9263 -101.923 10.9263 -3779.91 GPRESSURE: 3175 -4232.58 -34.2427 -104.321 -32.4359 -4383.33 12.0922 -107.024 10.6936 -3778.87 ENERGY: 3175 3214.2838 4049.3085 5592.1960 12.8701 -111007.1909 4938.6706 0.0000 0.0000 0.0000 -93199.8618 0.0000 -93199.8618 -93199.8618 0.0000 -4136.6956 -4131.5915 369451.9076 -4136.6956 -4131.5915 LINE MINIMIZER BRACKET: DX 5.68437e-05 0.00113687 DU -0.0237364 2.35342 DUDX -90.7678 116.45 4272.5 PRESSURE: 3176 -4238.6 -33.032 -101.915 -33.032 -4392.03 10.9142 -101.915 10.9142 -3780.06 GPRESSURE: 3176 -4232.25 -34.2109 -104.302 -32.4023 -4383.3 12.1498 -107.005 10.751 -3778.81 ENERGY: 3176 3214.4406 4049.3770 5592.1934 12.8736 -111007.5095 4938.7375 0.0000 0.0000 0.0000 -93199.8874 0.0000 -93199.8874 -93199.8874 0.0000 -4136.8945 -4131.4553 369451.9076 -4136.8945 -4131.4553 LINE MINIMIZER BRACKET: DX 5.0646e-05 6.19774e-06 DU -0.0255285 0.00179206 DUDX -90.7678 93.8589 116.45 PRESSURE: 3177 -4238.6 -33.027 -101.91 -33.027 -4392 10.9146 -101.91 10.9146 -3780.06 GPRESSURE: 3177 -4232.3 -34.214 -104.299 -32.4057 -4383.32 12.1435 -107.002 10.7445 -3778.83 ENERGY: 3177 3214.4247 4049.3700 5592.1936 12.8733 -111007.4892 4938.7308 0.0000 0.0000 0.0000 -93199.8968 0.0000 -93199.8968 -93199.8968 0.0000 -4136.8864 -4131.4809 369451.9076 -4136.8864 -4131.4809 LINE MINIMIZER BRACKET: DX 4.55814e-05 5.0646e-06 DU -0.0350048 0.00947633 DUDX -90.7678 75.4237 93.8589 PRESSURE: 3178 -4238.6 -33.0224 -101.913 -33.0224 -4391.97 10.9186 -101.913 10.9186 -3780.05 GPRESSURE: 3178 -4232.33 -34.2165 -104.302 -32.4086 -4383.32 12.1415 -107.006 10.7421 -3778.83 ENERGY: 3178 3214.4104 4049.3638 5592.1939 12.8729 -111007.4630 4938.7248 0.0000 0.0000 0.0000 -93199.8973 0.0000 -93199.8973 -93199.8973 0.0000 -4136.8710 -4131.4957 369451.9076 -4136.8710 -4131.4957 LINE MINIMIZER BRACKET: DX 4.10233e-05 4.55814e-06 DU -0.0354983 0.000493531 DUDX -90.7678 58.8371 75.4237 PRESSURE: 3179 -4238.6 -33.0123 -101.914 -33.0123 -4391.94 10.9162 -101.914 10.9162 -3780.04 GPRESSURE: 3179 -4232.36 -34.2131 -104.304 -32.4051 -4383.33 12.1334 -107.008 10.7342 -3778.84 ENERGY: 3179 3214.3975 4049.3582 5592.1941 12.8727 -111007.4398 4938.7193 0.0000 0.0000 0.0000 -93199.8980 0.0000 -93199.8980 -93199.8980 0.0000 -4136.8574 -4131.5095 369451.9076 -4136.8574 -4131.5095 LINE MINIMIZER BRACKET: DX 3.69209e-05 4.10233e-06 DU -0.0361874 0.000689113 DUDX -90.7678 43.8747 58.8371 PRESSURE: 3180 -4238.6 -33.0108 -101.917 -33.0108 -4391.91 10.9174 -101.917 10.9174 -3780.03 GPRESSURE: 3180 -4232.38 -34.2173 -104.308 -32.4099 -4383.33 12.1295 -107.011 10.7305 -3778.85 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3180 3214.3860 4049.3531 5592.1943 12.8724 -111007.4185 4938.7145 0.0000 0.0000 0.0000 -93199.8983 0.0000 -93199.8983 -93199.8983 0.0000 -4136.8449 -4131.5215 369451.9076 -4136.8449 -4131.5215 LINE MINIMIZER BRACKET: DX 3.32288e-05 3.69209e-06 DU -0.0364416 0.000254198 DUDX -90.7678 30.3832 43.8747 PRESSURE: 3181 -4238.59 -33.0105 -101.92 -33.0105 -4391.87 10.9157 -101.92 10.9157 -3780.02 GPRESSURE: 3181 -4232.39 -34.2221 -104.311 -32.415 -4383.33 12.123 -107.015 10.7239 -3778.86 ENERGY: 3181 3214.3757 4049.3486 5592.1944 12.8722 -111007.3945 4938.7101 0.0000 0.0000 0.0000 -93199.8935 0.0000 -93199.8935 -93199.8935 0.0000 -4136.8285 -4131.5271 369451.9076 -4136.8285 -4131.5271 LINE MINIMIZER BRACKET: DX 3.32288e-06 3.69209e-06 DU -0.00473317 0.000254198 DUDX 18.2603 30.3832 43.8747 PRESSURE: 3182 -4238.6 -33.0108 -101.917 -33.0108 -4391.91 10.9174 -101.917 10.9174 -3780.03 GPRESSURE: 3182 -4232.38 -34.2173 -104.308 -32.4099 -4383.33 12.1295 -107.011 10.7305 -3778.85 ENERGY: 3182 3214.3860 4049.3531 5592.1943 12.8724 -111007.4185 4938.7145 0.0000 0.0000 0.0000 -93199.8983 0.0000 -93199.8983 -93199.8983 0.0000 -4136.8449 -4131.5215 369451.9076 -4136.8449 -4131.5215 LINE MINIMIZER REDUCING GRADIENT FROM 3853.4 TO 3.8534 PRESSURE: 3183 -4238.38 -35.2473 -104.227 -35.2473 -4394.74 11.4706 -104.227 11.4706 -3784.65 GPRESSURE: 3183 -4232.25 -35.8361 -105.956 -34.3778 -4386.7 12.145 -107.813 10.9918 -3781.51 ENERGY: 3183 3215.0804 4050.0032 5592.1442 12.9385 -111011.3489 4939.6132 0.0000 0.0000 0.0000 -93201.5694 0.0000 -93201.5694 -93201.5694 0.0000 -4139.2590 -4133.4860 369451.9076 -4139.2590 -4133.4860 PRESSURE: 3184 -4238.93 -37.5159 -106.543 -37.5159 -4398.24 12.0378 -106.543 12.0378 -3790.01 GPRESSURE: 3184 -4232.16 -37.4757 -107.593 -36.3711 -4389.97 12.1843 -108.605 11.2624 -3784.13 ENERGY: 3184 3216.6854 4050.9850 5592.1069 13.0138 -111015.2009 4940.5691 0.0000 0.0000 0.0000 -93201.8407 0.0000 -93201.8407 -93201.8407 0.0000 -4142.3905 -4135.4201 369451.9076 -4142.3905 -4135.4201 PRESSURE: 3185 -4242.15 -42.0358 -111.281 -42.0358 -4407.73 13.0449 -111.281 13.0449 -3803.25 GPRESSURE: 3185 -4231.93 -40.7452 -110.914 -40.3293 -4396.7 12.144 -110.227 11.6908 -3789.68 ENERGY: 3185 3222.6336 4053.9418 5592.0702 13.1922 -111022.9011 4942.6588 0.0000 0.0000 0.0000 -93198.4045 0.0000 -93198.4045 -93198.4045 0.0000 -4151.0438 -4139.4335 369451.9076 -4151.0438 -4139.4335 LINE MINIMIZER BRACKET: DX 0.000575031 0.00115006 DU -0.271381 3.43627 DUDX -1582.56 692.256 5258.25 PRESSURE: 3186 -4238.67 -36.8368 -105.863 -36.8368 -4397.07 11.8694 -105.863 11.8694 -3788.33 GPRESSURE: 3186 -4232.17 -36.9836 -107.116 -35.776 -4388.95 12.1733 -108.379 11.1803 -3783.35 ENERGY: 3186 3216.1131 4050.6585 5592.1166 12.9904 -111014.0385 4940.2788 0.0000 0.0000 0.0000 -93201.8811 0.0000 -93201.8811 -93201.8811 0.0000 -4141.3581 -4134.8222 369451.9076 -4141.3581 -4134.8222 LINE MINIMIZER BRACKET: DX 0.000404068 0.000170962 DU -0.311722 0.0403405 DUDX -1582.56 15.2645 692.256 PRESSURE: 3187 -4238.64 -36.6754 -105.722 -36.6754 -4396.83 11.8403 -105.722 11.8403 -3787.92 GPRESSURE: 3187 -4232.19 -36.8665 -107.024 -35.6337 -4388.73 12.182 -108.346 11.1715 -3783.14 ENERGY: 3187 3215.9895 4050.5856 5592.1191 12.9850 -111013.7677 4940.2110 0.0000 0.0000 0.0000 -93201.8775 0.0000 -93201.8775 -93201.8775 0.0000 -4141.1286 -4134.6855 369451.9076 -4141.1286 -4134.6855 LINE MINIMIZER BRACKET: DX 4.04068e-05 0.000170962 DU -0.00361378 0.0403405 DUDX -144.64 15.2645 692.256 PRESSURE: 3188 -4238.66 -36.8255 -105.846 -36.8255 -4397.03 11.8688 -105.846 11.8688 -3788.29 GPRESSURE: 3188 -4232.16 -36.9773 -107.104 -35.7665 -4388.91 12.1765 -108.372 11.1818 -3783.33 ENERGY: 3188 3216.1005 4050.6511 5592.1169 12.9899 -111014.0036 4940.2720 0.0000 0.0000 0.0000 -93201.8732 0.0000 -93201.8732 -93201.8732 0.0000 -4141.3269 -4134.8006 369451.9076 -4141.3269 -4134.8006 LINE MINIMIZER BRACKET: DX 4.04068e-06 0.000170962 DU -0.00785507 0.0403405 DUDX -0.695115 15.2645 692.256 LINE MINIMIZER REDUCING GRADIENT FROM 3894.65 TO 3.89465 PRESSURE: 3189 -4236.86 -36.7175 -105.648 -36.7175 -4392.12 11.0055 -105.648 11.0055 -3783.55 GPRESSURE: 3189 -4234.27 -36.613 -107.027 -36.2467 -4390.22 11.0907 -107.622 9.69053 -3781.58 ENERGY: 3189 3214.8819 4051.1079 5592.0755 13.0228 -111015.5190 4940.9389 0.0000 0.0000 0.0000 -93203.4920 0.0000 -93203.4920 -93203.4920 0.0000 -4137.5105 -4135.3551 369451.9076 -4137.5105 -4135.3551 PRESSURE: 3190 -4235.7 -36.6235 -105.527 -36.6235 -4388.02 10.0947 -105.527 10.0947 -3779.76 GPRESSURE: 3190 -4236.31 -36.264 -107.02 -36.7374 -4391.56 9.94345 -106.938 8.14201 -3780.04 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3190 3214.5021 4051.8967 5592.0485 13.0746 -111017.0274 4941.6601 0.0000 0.0000 0.0000 -93203.8454 0.0000 -93203.8454 -93203.8454 0.0000 -4134.4923 -4135.9695 369451.9076 -4134.4923 -4135.9695 PRESSURE: 3191 -4235.95 -36.3793 -105.221 -36.3793 -4382.15 8.28878 -105.221 8.28878 -3774.48 GPRESSURE: 3191 -4240.79 -35.5215 -106.91 -37.6745 -4394.33 7.63281 -105.49 5.01654 -3777 ENERGY: 3191 3216.2621 4054.4702 5592.0372 13.2352 -111020.0376 4943.2711 0.0000 0.0000 0.0000 -93200.7617 0.0000 -93200.7617 -93200.7617 0.0000 -4130.8612 -4137.3734 369451.9076 -4130.8612 -4137.3734 LINE MINIMIZER BRACKET: DX 0.000568182 0.00113636 DU -0.353368 3.08363 DUDX -1701.5 495.129 4901.55 PRESSURE: 3192 -4235.95 -36.6681 -105.551 -36.6681 -4388.88 10.2939 -105.551 10.2939 -3780.51 GPRESSURE: 3192 -4235.91 -36.3655 -107.019 -36.651 -4391.29 10.1985 -107.085 8.48409 -3780.36 ENERGY: 3192 3214.5139 4051.6932 5592.0533 13.0615 -111016.7147 4941.4955 0.0000 0.0000 0.0000 -93203.8973 0.0000 -93203.8973 -93203.8973 0.0000 -4135.1143 -4135.8515 369451.9076 -4135.1143 -4135.8515 LINE MINIMIZER BRACKET: DX 0.00044226 0.000125922 DU -0.405248 0.051879 DUDX -1701.5 8.07715 495.129 PRESSURE: 3193 -4236.03 -36.6783 -105.559 -36.6783 -4389.19 10.3684 -105.559 10.3684 -3780.82 GPRESSURE: 3193 -4235.76 -36.3945 -107.018 -36.6156 -4391.18 10.2906 -107.137 8.60904 -3780.5 ENERGY: 3193 3214.5278 4051.6256 5592.0551 13.0571 -111016.6077 4941.4384 0.0000 0.0000 0.0000 -93203.9037 0.0000 -93203.9037 -93203.9037 0.0000 -4135.3451 -4135.8131 369451.9076 -4135.3451 -4135.8131 LINE MINIMIZER BRACKET: DX 0.000398034 4.4226e-05 DU -0.411657 0.0064098 DUDX -1701.5 -163.03 8.07715 PRESSURE: 3194 -4236 -36.6696 -105.554 -36.6696 -4389.11 10.342 -105.554 10.342 -3780.72 GPRESSURE: 3194 -4235.79 -36.3814 -107.016 -36.6185 -4391.21 10.2594 -107.12 8.56903 -3780.45 ENERGY: 3194 3214.5236 4051.6433 5592.0546 13.0583 -111016.6307 4941.4535 0.0000 0.0000 0.0000 -93203.8974 0.0000 -93203.8974 -93203.8974 0.0000 -4135.2780 -4135.8179 369451.9076 -4135.2780 -4135.8179 LINE MINIMIZER BRACKET: DX 0.000398034 1.17062e-05 DU -0.411657 0.00630905 DUDX -1701.5 -163.03 -117.772 PRESSURE: 3195 -4236.03 -36.6783 -105.559 -36.6783 -4389.19 10.3684 -105.559 10.3684 -3780.82 GPRESSURE: 3195 -4235.76 -36.3945 -107.018 -36.6156 -4391.18 10.2906 -107.137 8.60904 -3780.5 ENERGY: 3195 3214.5278 4051.6256 5592.0551 13.0571 -111016.6077 4941.4384 0.0000 0.0000 0.0000 -93203.9037 0.0000 -93203.9037 -93203.9037 0.0000 -4135.3451 -4135.8132 369451.9076 -4135.3451 -4135.8132 LINE MINIMIZER REDUCING GRADIENT FROM 3512.84 TO 3.51284 PRESSURE: 3196 -4230.9 -33.6358 -107.823 -33.6358 -4384.16 11.0579 -107.823 11.0579 -3778.46 GPRESSURE: 3196 -4232.53 -34.0334 -109.261 -34.7806 -4391.08 10.7159 -109.448 8.57582 -3781.19 ENERGY: 3196 3212.5469 4051.7522 5592.0394 13.0822 -111016.5656 4941.8146 0.0000 0.0000 0.0000 -93205.3303 0.0000 -93205.3303 -93205.3303 0.0000 -4131.1753 -4134.9327 369451.9076 -4131.1753 -4134.9327 PRESSURE: 3197 -4226.63 -30.7167 -110.045 -30.7167 -4380.01 11.743 -110.045 11.743 -3776.87 GPRESSURE: 3197 -4229.51 -31.7865 -111.448 -33.0654 -4391.18 11.1229 -111.698 8.52687 -3781.96 ENERGY: 3197 3211.4563 4052.1710 5592.0338 13.1206 -111016.6270 4942.2398 0.0000 0.0000 0.0000 -93205.6055 0.0000 -93205.6055 -93205.6055 0.0000 -4127.8381 -4134.2173 369451.9076 -4127.8381 -4134.2173 PRESSURE: 3198 -4220.06 -24.7747 -114.584 -24.7747 -4373.87 13.0178 -114.584 13.0178 -3776.11 GPRESSURE: 3198 -4223.48 -27.1576 -115.885 -29.4967 -4391.55 11.7999 -116.256 8.30054 -3783.84 ENERGY: 3198 3211.9484 4053.8861 5592.0530 13.2382 -111016.7607 4943.2411 0.0000 0.0000 0.0000 -93202.3940 0.0000 -93202.3940 -93202.3940 0.0000 -4123.3454 -4132.9584 369451.9076 -4123.3454 -4132.9584 LINE MINIMIZER BRACKET: DX 0.000603488 0.00120698 DU -0.275201 3.21152 DUDX -1450.05 615.643 4757.63 PRESSURE: 3199 -4227.77 -31.5944 -109.415 -31.5944 -4381.11 11.5486 -109.415 11.5486 -3777.24 GPRESSURE: 3199 -4230.35 -32.4728 -110.83 -33.597 -4391.12 11.0105 -111.06 8.54626 -3781.72 ENERGY: 3199 3211.6784 4052.0208 5592.0343 13.1082 -111016.5923 4942.1126 0.0000 0.0000 0.0000 -93205.6380 0.0000 -93205.6380 -93205.6380 0.0000 -4128.7048 -4134.3984 369451.9076 -4128.7048 -4134.3984 LINE MINIMIZER BRACKET: DX 0.000430143 0.000173345 DU -0.307659 0.0324587 DUDX -1450.05 22.0532 615.643 PRESSURE: 3200 -4228.1 -31.7985 -109.271 -31.7985 -4381.42 11.5142 -109.271 11.5142 -3777.35 GPRESSURE: 3200 -4230.61 -32.6298 -110.688 -33.7144 -4391.14 10.9961 -110.914 8.56468 -3781.67 TIMING: 3200 CPU: 36.1624, 0.0109381/step Wall: 36.1624, 0.0109381/step, 0.00243069 hours remaining, 3780.484375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3200 3211.7449 4051.9873 5592.0346 13.1053 -111016.6104 4942.0817 0.0000 0.0000 0.0000 -93205.6567 0.0000 -93205.6567 -93205.6567 0.0000 -4128.9570 -4134.4719 369451.9076 -4128.9570 -4134.4719 LINE MINIMIZER BRACKET: DX 0.000387129 4.30143e-05 DU -0.326401 0.0187416 DUDX -1450.05 -125.174 22.0532 PRESSURE: 3201 -4228.06 -31.7751 -109.288 -31.7751 -4381.38 11.5134 -109.288 11.5134 -3777.34 GPRESSURE: 3201 -4230.58 -32.6116 -110.705 -33.7009 -4391.13 10.9932 -110.931 8.55829 -3781.68 ENERGY: 3201 3211.7372 4051.9909 5592.0346 13.1056 -111016.6070 4942.0851 0.0000 0.0000 0.0000 -93205.6535 0.0000 -93205.6535 -93205.6535 0.0000 -4128.9272 -4134.4621 369451.9076 -4128.9272 -4134.4621 LINE MINIMIZER BRACKET: DX 0.000387129 4.79984e-06 DU -0.326401 0.00319057 DUDX -1450.05 -125.174 -108.711 PRESSURE: 3202 -4228.1 -31.7985 -109.271 -31.7985 -4381.42 11.5142 -109.271 11.5142 -3777.35 GPRESSURE: 3202 -4230.61 -32.6298 -110.688 -33.7145 -4391.14 10.9961 -110.914 8.56468 -3781.67 ENERGY: 3202 3211.7449 4051.9873 5592.0346 13.1053 -111016.6104 4942.0817 0.0000 0.0000 0.0000 -93205.6567 0.0000 -93205.6567 -93205.6567 0.0000 -4128.9570 -4134.4719 369451.9076 -4128.9570 -4134.4719 LINE MINIMIZER REDUCING GRADIENT FROM 3566.73 TO 3.56673 PRESSURE: 3203 -4229.04 -32.1186 -110.07 -32.1186 -4382.34 11.6879 -110.07 11.6879 -3778.14 GPRESSURE: 3203 -4229.31 -33.669 -110.263 -34.6199 -4390.72 10.5384 -110.407 8.76018 -3780.43 ENERGY: 3203 3211.5550 4052.1815 5591.9966 13.0817 -111018.4297 4942.3786 0.0000 0.0000 0.0000 -93207.2362 0.0000 -93207.2362 -93207.2362 0.0000 -4129.8423 -4133.4857 369451.9076 -4129.8423 -4133.4857 PRESSURE: 3204 -4230.76 -32.4673 -110.963 -32.4673 -4384.02 11.874 -110.963 11.874 -3779.77 GPRESSURE: 3204 -4228.12 -34.7178 -109.928 -35.5297 -4390.4 10.0866 -109.982 8.96267 -3779.33 ENERGY: 3204 3212.0571 4052.6607 5591.9675 13.0651 -111020.3243 4942.7256 0.0000 0.0000 0.0000 -93207.8482 0.0000 -93207.8482 -93207.8482 0.0000 -4131.5132 -4132.6159 369451.9076 -4131.5132 -4132.6159 PRESSURE: 3205 -4236.02 -33.2905 -112.581 -33.2905 -4389.35 12.2559 -112.581 12.2559 -3785.16 GPRESSURE: 3205 -4225.6 -36.8645 -109.054 -37.4037 -4389.73 9.18951 -108.952 9.36779 -3777.25 ENERGY: 3205 3215.1415 4054.4729 5591.9363 13.0529 -111023.9918 4943.5736 0.0000 0.0000 0.0000 -93205.8146 0.0000 -93205.8146 -93205.8146 0.0000 -4136.8441 -4130.8608 369451.9076 -4136.8441 -4130.8608 LINE MINIMIZER BRACKET: DX 0.000589077 0.00117815 DU -0.612022 2.03358 DUDX -1817.07 -64.6604 3451.71 PRESSURE: 3206 -4231.15 -32.5494 -111.121 -32.5494 -4384.4 11.8996 -111.121 11.8996 -3780.16 GPRESSURE: 3206 -4227.86 -34.9373 -109.837 -35.72 -4390.29 9.98547 -109.875 8.99116 -3779.1 ENERGY: 3206 3212.2406 4052.7907 5591.9628 13.0627 -111020.6763 4942.8011 0.0000 0.0000 0.0000 -93207.8185 0.0000 -93207.8185 -93207.8185 0.0000 -4131.9040 -4132.4185 369451.9076 -4131.9040 -4132.4185 LINE MINIMIZER BRACKET: DX 0.000589077 0.000117815 DU -0.612022 0.029771 DUDX -1817.07 -64.6604 286.215 PRESSURE: 3207 -4230.79 -32.4725 -110.985 -32.4725 -4384.06 11.8675 -110.985 11.8675 -3779.81 GPRESSURE: 3207 -4228.09 -34.7375 -109.925 -35.5462 -4390.39 10.0672 -109.976 8.95667 -3779.31 ENERGY: 3207 3212.0745 4052.6734 5591.9670 13.0649 -111020.3598 4942.7332 0.0000 0.0000 0.0000 -93207.8468 0.0000 -93207.8468 -93207.8468 0.0000 -4131.5515 -4132.5954 369451.9076 -4131.5515 -4132.5954 LINE MINIMIZER BRACKET: DX 0.000589077 1.20024e-05 DU -0.612022 0.001403 DUDX -1817.07 -64.6604 -28.9227 PRESSURE: 3208 -4230.76 -32.4673 -110.963 -32.4673 -4384.02 11.874 -110.963 11.874 -3779.77 GPRESSURE: 3208 -4228.12 -34.7178 -109.928 -35.5297 -4390.4 10.0866 -109.982 8.96267 -3779.33 ENERGY: 3208 3212.0571 4052.6607 5591.9675 13.0651 -111020.3242 4942.7256 0.0000 0.0000 0.0000 -93207.8482 0.0000 -93207.8482 -93207.8482 0.0000 -4131.5132 -4132.6159 369451.9076 -4131.5132 -4132.6159 LINE MINIMIZER REDUCING GRADIENT FROM 4233.53 TO 4.23353 PRESSURE: 3209 -4233.85 -31.7788 -110.599 -31.7788 -4389.29 10.1078 -110.599 10.1078 -3778.84 GPRESSURE: 3209 -4229.07 -34.0278 -108.328 -34.4456 -4390.53 9.41781 -108.282 8.47849 -3774.77 ENERGY: 3209 3213.3816 4052.9340 5591.9037 12.9935 -111023.6647 4943.0083 0.0000 0.0000 0.0000 -93209.4436 0.0000 -93209.4436 -93209.4436 0.0000 -4133.9937 -4131.4570 369451.9076 -4133.9937 -4131.4570 PRESSURE: 3210 -4237.94 -31.1408 -110.24 -31.1408 -4395.44 8.37919 -110.24 8.37919 -3778.81 GPRESSURE: 3210 -4230.21 -33.3656 -106.738 -33.3848 -4390.75 8.77725 -106.594 8.02785 -3770.31 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3210 3215.5410 4053.5184 5591.8527 12.9294 -111027.0884 4943.3523 0.0000 0.0000 0.0000 -93209.8945 0.0000 -93209.8945 -93209.8945 0.0000 -4137.3979 -4130.4225 369451.9076 -4137.3979 -4130.4225 PRESSURE: 3211 -4248.46 -29.771 -109.468 -29.771 -4410.42 4.63233 -109.468 4.63233 -3781.2 GPRESSURE: 3211 -4232.47 -31.8726 -103.495 -31.0903 -4391.42 7.18456 -103.155 6.81511 -3761.43 ENERGY: 3211 3222.3667 4055.6214 5591.7893 12.8238 -111033.9189 4944.2297 0.0000 0.0000 0.0000 -93207.0880 0.0000 -93207.0880 -93207.0880 0.0000 -4146.6928 -4128.4408 369451.9076 -4146.6928 -4128.4408 LINE MINIMIZER BRACKET: DX 0.000531394 0.00106279 DU -0.450959 2.80655 DUDX -1958.1 321.211 4893.39 PRESSURE: 3212 -4237.32 -31.2323 -110.299 -31.2323 -4394.54 8.60227 -110.299 8.60227 -3778.78 GPRESSURE: 3212 -4230.05 -33.4625 -106.966 -33.5355 -4390.71 8.85354 -106.836 8.07556 -3770.94 ENERGY: 3212 3215.1951 4053.4197 5591.8589 12.9378 -111026.6201 4943.3014 0.0000 0.0000 0.0000 -93209.9072 0.0000 -93209.9072 -93209.9072 0.0000 -4136.8829 -4130.5643 369451.9076 -4136.8829 -4130.5643 LINE MINIMIZER BRACKET: DX 0.00045844 7.2954e-05 DU -0.463601 0.0126418 DUDX -1958.1 7.97125 321.211 PRESSURE: 3213 -4236.96 -31.2949 -110.339 -31.2949 -4394 8.76023 -110.339 8.76023 -3778.76 GPRESSURE: 3213 -4229.96 -33.527 -107.112 -33.6369 -4390.7 8.91907 -106.991 8.12313 -3771.32 ENERGY: 3213 3214.9857 4053.3607 5591.8630 12.9431 -111026.3288 4943.2700 0.0000 0.0000 0.0000 -93209.9062 0.0000 -93209.9062 -93209.9062 0.0000 -4136.5705 -4130.6578 369451.9076 -4136.5705 -4130.6578 LINE MINIMIZER BRACKET: DX 4.5844e-05 7.2954e-05 DU -0.000945879 0.0126418 DUDX -188.724 7.97125 321.211 PRESSURE: 3214 -4237.27 -31.2488 -110.306 -31.2488 -4394.47 8.62491 -110.306 8.62491 -3778.78 GPRESSURE: 3214 -4230.03 -33.479 -106.987 -33.5569 -4390.71 8.86316 -106.859 8.08282 -3770.99 ENERGY: 3214 3215.1655 4053.4114 5591.8595 12.9385 -111026.5794 4943.2970 0.0000 0.0000 0.0000 -93209.9075 0.0000 -93209.9075 -93209.9075 0.0000 -4136.8389 -4130.5771 369451.9076 -4136.8389 -4130.5771 LINE MINIMIZER BRACKET: DX 3.94562e-05 6.38786e-06 DU -0.00122424 0.00027836 DUDX -188.724 -19.435 7.97125 PRESSURE: 3215 -4237.28 -31.2442 -110.304 -31.2442 -4394.48 8.62554 -110.304 8.62554 -3778.78 GPRESSURE: 3215 -4230.04 -33.4744 -106.984 -33.5514 -4390.7 8.86574 -106.855 8.08581 -3770.98 ENERGY: 3215 3215.1701 4053.4127 5591.8594 12.9384 -111026.5845 4943.2977 0.0000 0.0000 0.0000 -93209.9062 0.0000 -93209.9062 -93209.9062 0.0000 -4136.8444 -4130.5738 369451.9076 -4136.8444 -4130.5738 LINE MINIMIZER BRACKET: DX 3.94562e-05 9.85123e-07 DU -0.00122424 0.00121986 DUDX -188.724 -19.435 -15.1935 PRESSURE: 3216 -4237.27 -31.2488 -110.306 -31.2488 -4394.47 8.62491 -110.306 8.62491 -3778.78 GPRESSURE: 3216 -4230.03 -33.479 -106.987 -33.5569 -4390.71 8.86315 -106.859 8.08281 -3770.99 ENERGY: 3216 3215.1655 4053.4114 5591.8595 12.9385 -111026.5794 4943.2970 0.0000 0.0000 0.0000 -93209.9075 0.0000 -93209.9075 -93209.9075 0.0000 -4136.8389 -4130.5771 369451.9076 -4136.8389 -4130.5771 LINE MINIMIZER REDUCING GRADIENT FROM 4065.3 TO 4.0653 PRESSURE: 3217 -4235.7 -30.7292 -111.703 -30.7292 -4396.61 7.56307 -111.703 7.56307 -3780.23 GPRESSURE: 3217 -4230.99 -33.9033 -109.698 -33.8276 -4393.08 8.92046 -109.8 7.04793 -3772.93 ENERGY: 3217 3215.3727 4052.9607 5591.8039 12.9171 -111028.1308 4943.6539 0.0000 0.0000 0.0000 -93211.4225 0.0000 -93211.4225 -93211.4225 0.0000 -4137.5135 -4132.3327 369451.9076 -4137.5135 -4132.3327 PRESSURE: 3218 -4235.02 -30.2147 -113.057 -30.2147 -4399.62 6.50413 -113.057 6.50413 -3782.58 GPRESSURE: 3218 -4232.08 -34.3074 -112.362 -34.074 -4395.54 8.97739 -112.7 6.00669 -3774.99 ENERGY: 3218 3216.4236 4052.7942 5591.7609 12.9073 -111029.7526 4944.0671 0.0000 0.0000 0.0000 -93211.7995 0.0000 -93211.7995 -93211.7995 0.0000 -4139.0721 -4134.2063 369451.9076 -4139.0721 -4134.2063 PRESSURE: 3219 -4236.19 -29.3615 -115.741 -29.3615 -4408.14 4.41609 -115.741 4.41609 -3790.16 GPRESSURE: 3219 -4234.57 -35.2115 -117.639 -34.6643 -4400.62 9.09154 -118.459 3.93381 -3779.65 ENERGY: 3219 3221.0552 4053.3140 5591.7130 12.9220 -111033.2009 4945.0688 0.0000 0.0000 0.0000 -93209.1280 0.0000 -93209.1280 -93209.1280 0.0000 -4144.8278 -4138.2832 369451.9076 -4144.8278 -4138.2832 LINE MINIMIZER BRACKET: DX 0.000535754 0.00107151 DU -0.377064 2.67155 DUDX -1852.43 361.803 4800.5 PRESSURE: 3220 -4235.1 -30.2894 -112.83 -30.2894 -4399.02 6.68535 -112.83 6.68535 -3782.1 GPRESSURE: 3220 -4231.92 -34.2271 -111.913 -34.0211 -4395.09 8.96937 -112.21 6.1845 -3774.62 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3220 3216.1858 4052.8024 5591.7673 12.9081 -111029.4676 4943.9930 0.0000 0.0000 0.0000 -93211.8111 0.0000 -93211.8111 -93211.8111 0.0000 -4138.7403 -4133.8751 369451.9076 -4138.7403 -4133.8751 LINE MINIMIZER BRACKET: DX 0.000444802 9.09519e-05 DU -0.388612 0.0115486 DUDX -1852.43 -14.1642 361.803 PRESSURE: 3221 -4235.1 -30.2855 -112.857 -30.2855 -4399.09 6.67499 -112.857 6.67499 -3782.16 GPRESSURE: 3221 -4231.94 -34.2393 -111.962 -34.0301 -4395.15 8.97857 -112.263 6.1745 -3774.66 ENERGY: 3221 3216.2084 4052.8012 5591.7667 12.9080 -111029.5045 4944.0003 0.0000 0.0000 0.0000 -93211.8199 0.0000 -93211.8199 -93211.8199 0.0000 -4138.7812 -4133.9169 369451.9076 -4138.7812 -4133.9169 LINE MINIMIZER BRACKET: DX 9.09519e-06 8.18567e-05 DU -0.00880154 0.0203501 DUDX -14.1642 23.3528 361.803 PRESSURE: 3222 -4235.09 -30.2851 -112.854 -30.2851 -4399.08 6.67689 -112.854 6.67689 -3782.15 GPRESSURE: 3222 -4231.94 -34.2373 -111.957 -34.0285 -4395.14 8.97851 -112.258 6.17639 -3774.66 ENERGY: 3222 3216.2062 4052.8014 5591.7667 12.9080 -111029.5005 4943.9996 0.0000 0.0000 0.0000 -93211.8187 0.0000 -93211.8187 -93211.8187 0.0000 -4138.7768 -4133.9124 369451.9076 -4138.7768 -4133.9124 LINE MINIMIZER BRACKET: DX 9.09519e-07 8.18567e-05 DU -0.00115441 0.0203501 DUDX 19.612 23.3528 361.803 PRESSURE: 3223 -4235.1 -30.2855 -112.857 -30.2855 -4399.09 6.67499 -112.857 6.67499 -3782.16 GPRESSURE: 3223 -4231.94 -34.2393 -111.962 -34.0301 -4395.15 8.97857 -112.263 6.1745 -3774.66 ENERGY: 3223 3216.2084 4052.8012 5591.7667 12.9080 -111029.5045 4944.0003 0.0000 0.0000 0.0000 -93211.8198 0.0000 -93211.8198 -93211.8198 0.0000 -4138.7812 -4133.9169 369451.9076 -4138.7812 -4133.9169 LINE MINIMIZER REDUCING GRADIENT FROM 3746.22 TO 3.74622 PRESSURE: 3224 -4231.53 -31.8682 -110.659 -31.8682 -4394.45 7.59455 -110.659 7.59455 -3775.87 GPRESSURE: 3224 -4232.1 -35.6579 -112.107 -35.7513 -4394.94 9.75568 -112.545 6.54191 -3774.14 ENERGY: 3224 3214.4791 4051.7564 5591.7121 12.9139 -111028.3194 4944.0278 0.0000 0.0000 0.0000 -93213.4300 0.0000 -93213.4300 -93213.4300 0.0000 -4133.9498 -4133.7281 369451.9076 -4133.9498 -4133.7281 PRESSURE: 3225 -4228.7 -33.4923 -108.536 -33.4923 -4390.46 8.5157 -108.536 8.5157 -3770.3 GPRESSURE: 3225 -4232.31 -37.0932 -112.312 -37.489 -4394.69 10.5311 -112.894 6.90681 -3773.62 ENERGY: 3225 3213.4615 4050.9889 5591.6696 12.9343 -111027.1045 4944.1066 0.0000 0.0000 0.0000 -93213.9437 0.0000 -93213.9437 -93213.9437 0.0000 -4129.8176 -4133.5393 369451.9076 -4129.8176 -4133.5393 PRESSURE: 3226 -4225.25 -36.7455 -104.179 -36.7455 -4384.8 10.3545 -104.179 10.3545 -3761.5 GPRESSURE: 3226 -4232.84 -39.894 -112.564 -40.887 -4394.42 12.0713 -113.425 7.62576 -3772.81 ENERGY: 3226 3213.5628 4050.2870 5591.6203 13.0184 -111024.7793 4944.4235 0.0000 0.0000 0.0000 -93211.8673 0.0000 -93211.8673 -93211.8673 0.0000 -4123.8484 -4133.3578 369451.9076 -4123.8484 -4133.3578 LINE MINIMIZER BRACKET: DX 0.000549973 0.00109995 DU -0.513611 2.07636 DUDX -1850.88 46.9422 3854.45 PRESSURE: 3227 -4228.95 -33.3315 -108.723 -33.3315 -4390.82 8.42986 -108.723 8.42986 -3770.84 GPRESSURE: 3227 -4232.28 -36.9514 -112.267 -37.3167 -4394.72 10.4611 -112.836 6.878 -3773.68 ENERGY: 3227 3213.5312 4051.0532 5591.6733 12.9316 -111027.2300 4944.0963 0.0000 0.0000 0.0000 -93213.9443 0.0000 -93213.9443 -93213.9443 0.0000 -4130.2021 -4133.5613 369451.9076 -4130.2021 -4133.5613 LINE MINIMIZER BRACKET: DX 0.000494976 5.49973e-05 DU -0.514259 0.000647829 DUDX -1850.88 -143.074 46.9422 PRESSURE: 3228 -4228.85 -33.3995 -108.627 -33.3995 -4390.66 8.4863 -108.627 8.4863 -3770.59 GPRESSURE: 3228 -4232.31 -37.011 -112.278 -37.3902 -4394.71 10.5092 -112.854 6.90783 -3773.65 ENERGY: 3228 3213.4981 4051.0232 5591.6716 12.9328 -111027.1795 4944.1010 0.0000 0.0000 0.0000 -93213.9528 0.0000 -93213.9528 -93213.9528 0.0000 -4130.0313 -4133.5588 369451.9076 -4130.0313 -4133.5588 LINE MINIMIZER BRACKET: DX 2.54069e-05 2.95904e-05 DU -0.00845554 0.00910337 DUDX -143.074 -55.3377 46.9422 PRESSURE: 3229 -4228.83 -33.4086 -108.617 -33.4086 -4390.63 8.48765 -108.617 8.48765 -3770.57 GPRESSURE: 3229 -4232.31 -37.0189 -112.28 -37.3998 -4394.71 10.5102 -112.856 6.90596 -3773.66 ENERGY: 3229 3213.4944 4051.0197 5591.6714 12.9330 -111027.1739 4944.1016 0.0000 0.0000 0.0000 -93213.9539 0.0000 -93213.9539 -93213.9539 0.0000 -4130.0119 -4133.5590 369451.9076 -4130.0119 -4133.5590 LINE MINIMIZER BRACKET: DX 2.95904e-06 2.66314e-05 DU -0.00117059 0.010274 DUDX -55.3377 -45.1031 46.9422 PRESSURE: 3230 -4228.83 -33.4156 -108.607 -33.4156 -4390.62 8.49233 -108.607 8.49233 -3770.55 GPRESSURE: 3230 -4232.32 -37.025 -112.282 -37.4074 -4394.71 10.514 -112.859 6.90781 -3773.66 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3230 3213.4910 4051.0166 5591.6712 12.9331 -111027.1733 4944.1020 0.0000 0.0000 0.0000 -93213.9593 0.0000 -93213.9593 -93213.9593 0.0000 -4129.9989 -4133.5635 369451.9076 -4129.9989 -4133.5635 LINE MINIMIZER BRACKET: DX 2.66314e-06 2.39682e-05 DU -0.00537825 0.0156522 DUDX -45.1031 -35.8745 46.9422 PRESSURE: 3231 -4228.81 -33.4243 -108.601 -33.4243 -4390.6 8.48889 -108.601 8.48889 -3770.51 GPRESSURE: 3231 -4232.31 -37.0328 -112.286 -37.4169 -4394.71 10.5098 -112.863 6.90178 -3773.65 ENERGY: 3231 3213.4880 4051.0138 5591.6710 12.9332 -111027.1608 4944.1025 0.0000 0.0000 0.0000 -93213.9523 0.0000 -93213.9523 -93213.9523 0.0000 -4129.9749 -4133.5554 369451.9076 -4129.9749 -4133.5554 LINE MINIMIZER BRACKET: DX 2.66314e-06 2.39682e-06 DU -0.00537825 0.00705742 DUDX -45.1031 -35.8745 -27.607 PRESSURE: 3232 -4228.83 -33.4156 -108.607 -33.4156 -4390.62 8.49233 -108.607 8.49233 -3770.55 GPRESSURE: 3232 -4232.32 -37.025 -112.282 -37.4074 -4394.71 10.514 -112.859 6.90781 -3773.66 ENERGY: 3232 3213.4910 4051.0166 5591.6712 12.9331 -111027.1733 4944.1020 0.0000 0.0000 0.0000 -93213.9593 0.0000 -93213.9593 -93213.9593 0.0000 -4129.9989 -4133.5635 369451.9076 -4129.9989 -4133.5635 LINE MINIMIZER REDUCING GRADIENT FROM 3630.79 TO 3.63079 PRESSURE: 3233 -4227.78 -33.4164 -107.704 -33.4164 -4389.82 8.86666 -107.704 8.86666 -3763.49 GPRESSURE: 3233 -4230.3 -35.3278 -111.054 -35.8737 -4392.75 11.1366 -111.458 7.41537 -3769.46 ENERGY: 3233 3212.8699 4050.2991 5591.6389 12.9306 -111027.2367 4944.0396 0.0000 0.0000 0.0000 -93215.4586 0.0000 -93215.4586 -93215.4586 0.0000 -4127.0274 -4130.8391 369451.9076 -4127.0274 -4130.8391 PRESSURE: 3234 -4227.45 -33.3756 -106.904 -33.3756 -4389.74 9.27795 -106.904 9.27795 -3757.12 GPRESSURE: 3234 -4228.36 -33.5539 -109.912 -34.2691 -4390.86 11.7996 -110.144 7.96757 -3765.32 ENERGY: 3234 3213.0833 4049.8526 5591.6158 12.9350 -111027.3190 4944.0257 0.0000 0.0000 0.0000 -93215.8067 0.0000 -93215.8067 -93215.8067 0.0000 -4124.7693 -4128.1823 369451.9076 -4124.7693 -4128.1823 PRESSURE: 3235 -4228.68 -33.4819 -105.283 -33.4819 -4391.67 9.98452 -105.283 9.98452 -3746.8 GPRESSURE: 3235 -4224.44 -30.0931 -107.551 -31.1758 -4387.2 13.0309 -107.454 8.97712 -3757.51 ENERGY: 3235 3216.0181 4049.7730 5591.5967 12.9643 -111027.5339 4944.1494 0.0000 0.0000 0.0000 -93213.0323 0.0000 -93213.0323 -93213.0323 0.0000 -4122.3817 -4123.0496 369451.9076 -4122.3817 -4123.0496 LINE MINIMIZER BRACKET: DX 0.000556918 0.00111384 DU -0.348087 2.77433 DUDX -1576.96 480.683 4610.43 PRESSURE: 3236 -4227.43 -33.3566 -107.055 -33.3566 -4389.65 9.22416 -107.055 9.22416 -3758.42 GPRESSURE: 3236 -4228.75 -33.9144 -110.139 -34.5921 -4391.22 11.6906 -110.409 7.88218 -3766.19 ENERGY: 3236 3212.9659 4049.9266 5591.6200 12.9335 -111027.2667 4944.0245 0.0000 0.0000 0.0000 -93215.7963 0.0000 -93215.7963 -93215.7963 0.0000 -4125.1652 -4128.7202 369451.9076 -4125.1652 -4128.7202 LINE MINIMIZER BRACKET: DX 0.000121054 0.00111384 DU -0.0104065 2.77433 DUDX 33.0817 480.683 4610.43 PRESSURE: 3237 -4227.45 -33.3756 -106.904 -33.3756 -4389.74 9.27795 -106.904 9.27795 -3757.12 GPRESSURE: 3237 -4228.36 -33.5539 -109.912 -34.2691 -4390.86 11.7996 -110.144 7.96758 -3765.32 ENERGY: 3237 3213.0833 4049.8526 5591.6158 12.9350 -111027.3190 4944.0257 0.0000 0.0000 0.0000 -93215.8067 0.0000 -93215.8067 -93215.8067 0.0000 -4124.7693 -4128.1823 369451.9076 -4124.7693 -4128.1823 LINE MINIMIZER REDUCING GRADIENT FROM 4708 TO 4.708 PRESSURE: 3238 -4229.85 -35.0145 -107.692 -35.0145 -4394.76 7.16119 -107.692 7.16119 -3762.34 GPRESSURE: 3238 -4226.57 -34.3321 -109.634 -34.798 -4390.74 10.3574 -109.476 5.72703 -3766.42 ENERGY: 3238 3214.1273 4049.6774 5591.6144 12.9574 -111030.0190 4944.2283 0.0000 0.0000 0.0000 -93217.4143 0.0000 -93217.4143 -93217.4143 0.0000 -4128.9813 -4127.9089 369451.9076 -4128.9813 -4127.9089 PRESSURE: 3239 -4233.29 -36.6866 -108.504 -36.6866 -4400.82 5.04136 -108.504 5.04136 -3768.54 GPRESSURE: 3239 -4224.85 -35.1072 -109.358 -35.3224 -4390.69 8.92871 -108.819 3.48585 -3767.6 ENERGY: 3239 3215.8998 4049.7906 5591.6239 12.9855 -111032.7799 4944.5032 0.0000 0.0000 0.0000 -93217.9769 0.0000 -93217.9769 -93217.9769 0.0000 -4134.2190 -4127.7103 369451.9076 -4134.2190 -4127.7103 PRESSURE: 3240 -4243.33 -40.2222 -110.256 -40.2222 -4415.99 0.661945 -110.256 0.661945 -3783.78 GPRESSURE: 3240 -4221.68 -36.7239 -108.884 -36.4411 -4390.68 5.95896 -107.598 -1.09197 -3770.02 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3240 3221.6422 4050.8826 5591.6757 13.0593 -111038.4287 4945.2819 0.0000 0.0000 0.0000 -93215.8870 0.0000 -93215.8870 -93215.8870 0.0000 -4147.7022 -4127.4624 369451.9076 -4147.7022 -4127.4624 LINE MINIMIZER BRACKET: DX 0.000454034 0.000908067 DU -0.562586 2.08993 DUDX -2362.89 -6.62246 4749.94 PRESSURE: 3241 -4234.14 -37.0407 -108.687 -37.0407 -4402.18 4.59486 -108.687 4.59486 -3769.92 GPRESSURE: 3241 -4224.55 -35.2774 -109.323 -35.4425 -4390.7 8.61757 -108.707 3.01821 -3767.86 ENERGY: 3241 3216.3419 4049.8479 5591.6271 12.9919 -111033.3617 4944.5671 0.0000 0.0000 0.0000 -93217.9859 0.0000 -93217.9859 -93217.9859 0.0000 -4135.4128 -4127.7033 369451.9076 -4135.4128 -4127.7033 LINE MINIMIZER BRACKET: DX 9.08067e-05 0.000817261 DU -0.00895744 2.09888 DUDX -6.62246 465.969 4749.94 PRESSURE: 3242 -4233.8 -36.8975 -108.621 -36.8975 -4401.64 4.76475 -108.621 4.76475 -3769.35 GPRESSURE: 3242 -4224.69 -35.2094 -109.347 -35.3963 -4390.72 8.73193 -108.763 3.19708 -3767.76 ENERGY: 3242 3216.1559 4049.8229 5591.6257 12.9892 -111033.1368 4944.5403 0.0000 0.0000 0.0000 -93218.0027 0.0000 -93218.0027 -93218.0027 0.0000 -4134.9314 -4127.7221 369451.9076 -4134.9314 -4127.7221 LINE MINIMIZER BRACKET: DX 5.33358e-05 3.7471e-05 DU -0.025774 0.0168165 DUDX -6.62246 270.951 465.969 PRESSURE: 3243 -4233.71 -36.8612 -108.602 -36.8612 -4401.5 4.81032 -108.602 4.81032 -3769.2 GPRESSURE: 3243 -4224.72 -35.1925 -109.351 -35.3847 -4390.73 8.76408 -108.775 3.24435 -3767.72 ENERGY: 3243 3216.1092 4049.8168 5591.6254 12.9886 -111033.0749 4944.5336 0.0000 0.0000 0.0000 -93218.0014 0.0000 -93218.0014 -93218.0014 0.0000 -4134.8048 -4127.7223 369451.9076 -4134.8048 -4127.7223 LINE MINIMIZER BRACKET: DX 9.58072e-06 3.7471e-05 DU -0.0012479 0.0168165 DUDX 221.154 270.951 465.969 PRESSURE: 3244 -4233.8 -36.8975 -108.621 -36.8975 -4401.64 4.76475 -108.621 4.76475 -3769.35 GPRESSURE: 3244 -4224.69 -35.2094 -109.347 -35.3963 -4390.72 8.73192 -108.763 3.19709 -3767.76 ENERGY: 3244 3216.1559 4049.8229 5591.6257 12.9892 -111033.1368 4944.5403 0.0000 0.0000 0.0000 -93218.0027 0.0000 -93218.0027 -93218.0027 0.0000 -4134.9314 -4127.7221 369451.9076 -4134.9314 -4127.7221 LINE MINIMIZER REDUCING GRADIENT FROM 4271.9 TO 4.2719 PRESSURE: 3245 -4236.19 -37.6737 -107.353 -37.6737 -4403.69 3.77053 -107.353 3.77053 -3775.5 GPRESSURE: 3245 -4226.32 -35.8768 -108.9 -35.7343 -4392.24 8.63573 -107.944 2.81701 -3769.59 ENERGY: 3245 3216.7658 4050.0260 5591.6229 12.9816 -111035.6083 4944.6645 0.0000 0.0000 0.0000 -93219.5476 0.0000 -93219.5476 -93219.5476 0.0000 -4138.4620 -4129.3832 369451.9076 -4138.4620 -4129.3832 PRESSURE: 3246 -4239.45 -38.4764 -106.092 -38.4764 -4406.59 2.80015 -106.092 2.80015 -3782.51 GPRESSURE: 3246 -4227.99 -36.5446 -108.44 -36.0671 -4393.79 8.5672 -107.114 2.46647 -3771.5 ENERGY: 3246 3218.2193 4050.5028 5591.6305 12.9816 -111038.1012 4944.8523 0.0000 0.0000 0.0000 -93219.9147 0.0000 -93219.9147 -93219.9147 0.0000 -4142.8510 -4131.0939 369451.9076 -4142.8510 -4131.0939 PRESSURE: 3247 -4248.4 -39.9101 -103.621 -39.9101 -4415.08 0.757575 -103.621 0.757575 -3799.18 GPRESSURE: 3247 -4231.34 -37.6066 -107.513 -36.4739 -4397.09 8.3355 -105.461 1.67524 -3775.6 ENERGY: 3247 3223.6613 4052.2772 5591.6768 13.0049 -111043.1749 4945.4294 0.0000 0.0000 0.0000 -93217.1252 0.0000 -93217.1252 -93217.1252 0.0000 -4154.2198 -4134.6747 369451.9076 -4154.2198 -4134.6747 LINE MINIMIZER BRACKET: DX 0.000498174 0.000996348 DU -0.367162 2.78955 DUDX -1930.44 416.465 5134.67 PRESSURE: 3248 -4238.8 -38.3043 -106.323 -38.3043 -4406.02 2.97711 -106.323 2.97711 -3781.13 GPRESSURE: 3248 -4227.68 -36.3994 -108.528 -35.9821 -4393.52 8.57887 -107.269 2.53255 -3771.11 ENERGY: 3248 3217.8944 4050.3965 5591.6283 12.9810 -111037.6392 4944.8136 0.0000 0.0000 0.0000 -93219.9253 0.0000 -93219.9253 -93219.9253 0.0000 -4141.9844 -4130.7708 369451.9076 -4141.9844 -4130.7708 LINE MINIMIZER BRACKET: DX 0.000408241 8.99331e-05 DU -0.37769 0.0105279 DUDX -1930.44 -7.71318 416.465 PRESSURE: 3249 -4238.87 -38.3168 -106.295 -38.3168 -4406.1 2.96064 -106.295 2.96064 -3781.28 GPRESSURE: 3249 -4227.72 -36.4095 -108.514 -35.986 -4393.57 8.57863 -107.249 2.52719 -3771.16 ENERGY: 3249 3217.9257 4050.4068 5591.6285 12.9811 -111037.6982 4944.8173 0.0000 0.0000 0.0000 -93219.9388 0.0000 -93219.9388 -93219.9388 0.0000 -4142.0833 -4130.8166 369451.9076 -4142.0833 -4130.8166 LINE MINIMIZER BRACKET: DX 8.99331e-06 8.09398e-05 DU -0.0135773 0.0241052 DUDX -7.71318 34.6657 416.465 PRESSURE: 3250 -4238.85 -38.3186 -106.304 -38.3186 -4406.09 2.96441 -106.304 2.96441 -3781.26 GPRESSURE: 3250 -4227.71 -36.4114 -108.521 -35.9887 -4393.56 8.58043 -107.257 2.52973 -3771.15 TIMING: 3250 CPU: 36.7165, 0.0110829/step Wall: 36.7165, 0.0110829/step, 0.00230894 hours remaining, 3786.484375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3250 3217.9225 4050.4057 5591.6285 12.9811 -111037.6871 4944.8170 0.0000 0.0000 0.0000 -93219.9323 0.0000 -93219.9323 -93219.9323 0.0000 -4142.0680 -4130.8066 369451.9076 -4142.0680 -4130.8066 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3250 LINE MINIMIZER BRACKET: DX 8.99331e-07 8.09398e-05 DU -0.00653049 0.0241052 DUDX 30.4771 34.6657 416.465 WRITING COORDINATES TO DCD FILE AT STEP 3250 WRITING COORDINATES TO RESTART FILE AT STEP 3250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3251 -4238.87 -38.3168 -106.295 -38.3168 -4406.1 2.96064 -106.295 2.96064 -3781.28 GPRESSURE: 3251 -4227.72 -36.4095 -108.514 -35.9861 -4393.57 8.57863 -107.249 2.52719 -3771.16 ENERGY: 3251 3217.9257 4050.4068 5591.6285 12.9811 -111037.6982 4944.8173 0.0000 0.0000 0.0000 -93219.9388 0.0000 -93219.9388 -93219.9388 0.0000 -4142.0833 -4130.8166 369451.9076 -4142.0833 -4130.8166 LINE MINIMIZER REDUCING GRADIENT FROM 4330.44 TO 4.33044 PRESSURE: 3252 -4237 -36.9949 -105.481 -36.9949 -4401.93 4.36722 -105.481 4.36722 -3774.99 GPRESSURE: 3252 -4229.86 -34.7819 -108.381 -34.2478 -4395.15 9.93539 -106.942 4.82873 -3767.79 ENERGY: 3252 3216.7325 4050.2825 5591.5966 12.9205 -111037.8373 4944.8303 0.0000 0.0000 0.0000 -93221.4748 0.0000 -93221.4748 -93221.4748 0.0000 -4137.9744 -4130.9305 369451.9076 -4137.9744 -4130.9305 PRESSURE: 3253 -4235.85 -35.7091 -104.757 -35.7091 -4398.63 5.76597 -104.757 5.76597 -3769.5 GPRESSURE: 3253 -4231.93 -33.1588 -108.32 -32.5132 -4396.77 11.2819 -106.716 7.13133 -3764.45 ENERGY: 3253 3216.4936 4050.4717 5591.5777 12.8755 -111037.9434 4944.9050 0.0000 0.0000 0.0000 -93221.6199 0.0000 -93221.6199 -93221.6199 0.0000 -4134.6596 -4131.0509 369451.9076 -4134.6596 -4131.0509 PRESSURE: 3254 -4236.23 -33.1437 -103.144 -33.1437 -4394.43 8.45923 -103.144 8.45923 -3761.06 GPRESSURE: 3254 -4236.35 -29.813 -107.997 -28.9363 -4400.04 13.904 -106.037 11.6524 -3758.08 ENERGY: 3254 3218.8811 4051.7908 5591.5784 12.8318 -111038.2224 4945.2499 0.0000 0.0000 0.0000 -93217.8904 0.0000 -93217.8904 -93217.8904 0.0000 -4130.5761 -4131.4883 369451.9076 -4130.5761 -4131.4883 LINE MINIMIZER BRACKET: DX 0.000500721 0.00100144 DU -0.145157 3.7295 DUDX -1679.72 976.144 6310.73 PRESSURE: 3255 -4236.17 -36.1816 -105.065 -36.1816 -4399.84 5.23534 -105.065 5.23534 -3771.5 GPRESSURE: 3255 -4231.11 -33.7658 -108.372 -33.1603 -4396.18 10.7689 -106.833 6.2525 -3765.71 ENERGY: 3255 3216.4727 4050.3617 5591.5835 12.8910 -111037.9017 4944.8687 0.0000 0.0000 0.0000 -93221.7242 0.0000 -93221.7242 -93221.7242 0.0000 -4135.8386 -4130.9985 369451.9076 -4135.8386 -4130.9985 LINE MINIMIZER BRACKET: DX 0.000307687 0.000193033 DU -0.24937 0.104213 DUDX -1679.72 -48.3114 976.144 PRESSURE: 3256 -4236.13 -36.1247 -105.033 -36.1247 -4399.69 5.28735 -105.033 5.28735 -3771.3 GPRESSURE: 3256 -4231.18 -33.695 -108.367 -33.0867 -4396.22 10.8195 -106.82 6.33977 -3765.59 ENERGY: 3256 3216.4684 4050.3706 5591.5828 12.8894 -111037.8980 4944.8719 0.0000 0.0000 0.0000 -93221.7150 0.0000 -93221.7150 -93221.7150 0.0000 -4135.7070 -4130.9957 369451.9076 -4135.7070 -4130.9957 LINE MINIMIZER BRACKET: DX 0.000307687 1.93033e-05 DU -0.24937 0.00914297 DUDX -1679.72 -48.3114 54.0806 PRESSURE: 3257 -4236.16 -36.1734 -105.06 -36.1734 -4399.83 5.23937 -105.06 5.23937 -3771.48 GPRESSURE: 3257 -4231.11 -33.7563 -108.37 -33.1506 -4396.18 10.7724 -106.829 6.25999 -3765.7 ENERGY: 3257 3216.4722 4050.3625 5591.5834 12.8909 -111037.9008 4944.8690 0.0000 0.0000 0.0000 -93221.7228 0.0000 -93221.7228 -93221.7228 0.0000 -4135.8250 -4130.9979 369451.9076 -4135.8250 -4130.9979 LINE MINIMIZER BRACKET: DX 0.000307687 1.93033e-06 DU -0.24937 0.00133288 DUDX -1679.72 -48.3114 -38.0773 PRESSURE: 3258 -4236.17 -36.1816 -105.065 -36.1816 -4399.84 5.23534 -105.065 5.23534 -3771.5 GPRESSURE: 3258 -4231.11 -33.7658 -108.372 -33.1603 -4396.18 10.7689 -106.833 6.2525 -3765.71 ENERGY: 3258 3216.4727 4050.3617 5591.5835 12.8910 -111037.9017 4944.8687 0.0000 0.0000 0.0000 -93221.7241 0.0000 -93221.7241 -93221.7241 0.0000 -4135.8386 -4130.9985 369451.9076 -4135.8386 -4130.9985 LINE MINIMIZER REDUCING GRADIENT FROM 3806.03 TO 3.80603 PRESSURE: 3259 -4229.84 -36.0984 -106.67 -36.0984 -4394.6 5.25646 -106.67 5.25646 -3764.7 GPRESSURE: 3259 -4229.46 -34.0589 -109.062 -33.4527 -4397.27 9.31584 -107.834 6.07033 -3764.04 ENERGY: 3259 3214.2850 4050.2250 5591.5300 12.8669 -111037.0464 4944.9710 0.0000 0.0000 0.0000 -93223.1685 0.0000 -93223.1685 -93223.1685 0.0000 -4129.7107 -4130.2540 369451.9076 -4129.7107 -4130.2540 LDB: ============= START OF LOAD BALANCING ============== 38.5842 LDB: ============== END OF LOAD BALANCING =============== 38.5844 LDB: =============== DONE WITH MIGRATION ================ 38.5853 Info: useSync: 1 useProxySync: 0 PRESSURE: 3260 -4224.13 -35.9923 -108.232 -35.9923 -4390.14 5.24194 -108.232 5.24194 -3758.64 GPRESSURE: 3260 -4227.74 -34.3114 -109.7 -33.7025 -4398.45 7.83664 -108.79 5.85676 -3762.47 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3260 3212.8403 4050.3940 5591.4881 12.8552 -111036.2008 4945.1282 0.0000 0.0000 0.0000 -93223.4951 0.0000 -93223.4951 -93223.4951 0.0000 -4124.3023 -4129.5524 369451.9076 -4124.3023 -4129.5524 PRESSURE: 3261 -4215.04 -35.8621 -111.467 -35.8621 -4383.45 5.13674 -111.467 5.13674 -3748.73 GPRESSURE: 3261 -4224.56 -34.8545 -111.062 -34.2598 -4400.97 4.82991 -110.784 5.3849 -3759.56 ENERGY: 3261 3212.1845 4051.6491 5591.4388 12.8689 -111034.6380 4945.6158 0.0000 0.0000 0.0000 -93220.8810 0.0000 -93220.8810 -93220.8810 0.0000 -4115.7407 -4128.3649 369451.9076 -4115.7407 -4128.3649 LINE MINIMIZER BRACKET: DX 0.000534208 0.00106842 DU -0.326594 2.61411 DUDX -1745.86 319.899 4471.72 PRESSURE: 3262 -4225.02 -36.0202 -107.96 -36.0202 -4390.82 5.24116 -107.96 5.24116 -3759.62 GPRESSURE: 3262 -4228 -34.2779 -109.587 -33.6706 -4398.21 8.08566 -108.624 5.88872 -3762.73 ENERGY: 3262 3213.0355 4050.3433 5591.4944 12.8563 -111036.3228 4945.0972 0.0000 0.0000 0.0000 -93223.4961 0.0000 -93223.4961 -93223.4961 0.0000 -4125.1565 -4129.6456 369451.9076 -4125.1565 -4129.6456 LINE MINIMIZER BRACKET: DX 0.000442455 9.17535e-05 DU -0.327626 0.00103236 DUDX -1745.86 -35.2234 319.899 PRESSURE: 3263 -4224.68 -36.0089 -108.061 -36.0089 -4390.56 5.24658 -108.061 5.24658 -3759.25 GPRESSURE: 3263 -4227.9 -34.2903 -109.628 -33.6833 -4398.3 7.99645 -108.684 5.88151 -3762.63 ENERGY: 3263 3212.9589 4050.3614 5591.4920 12.8559 -111036.2758 4945.1087 0.0000 0.0000 0.0000 -93223.4989 0.0000 -93223.4989 -93223.4989 0.0000 -4124.8296 -4129.6095 369451.9076 -4124.8296 -4129.6095 LINE MINIMIZER BRACKET: DX 3.47701e-05 5.69834e-05 DU -0.00277028 0.00380264 DUDX -35.2234 99.3053 319.899 PRESSURE: 3264 -4224.78 -36.0148 -108.032 -36.0148 -4390.62 5.24408 -108.032 5.24408 -3759.35 GPRESSURE: 3264 -4227.93 -34.2898 -109.616 -33.6831 -4398.27 8.02048 -108.666 5.88253 -3762.65 ENERGY: 3264 3212.9799 4050.3563 5591.4927 12.8560 -111036.2864 4945.1055 0.0000 0.0000 0.0000 -93223.4961 0.0000 -93223.4961 -93223.4961 0.0000 -4124.9175 -4129.6169 369451.9076 -4124.9175 -4129.6169 LINE MINIMIZER BRACKET: DX 9.64595e-06 5.69834e-05 DU -0.00275129 0.00380264 DUDX 61.9654 99.3053 319.899 PRESSURE: 3265 -4224.68 -36.0089 -108.061 -36.0089 -4390.56 5.24657 -108.061 5.24657 -3759.25 GPRESSURE: 3265 -4227.9 -34.2903 -109.628 -33.6833 -4398.3 7.99645 -108.684 5.88151 -3762.63 ENERGY: 3265 3212.9589 4050.3614 5591.4920 12.8559 -111036.2758 4945.1087 0.0000 0.0000 0.0000 -93223.4989 0.0000 -93223.4989 -93223.4989 0.0000 -4124.8296 -4129.6095 369451.9076 -4124.8296 -4129.6095 LINE MINIMIZER REDUCING GRADIENT FROM 3862.46 TO 3.86246 PRESSURE: 3266 -4222.07 -34.662 -108.981 -34.662 -4390.7 4.96986 -108.981 4.96986 -3761.27 GPRESSURE: 3266 -4224.99 -33.0716 -109.741 -32.9028 -4397.81 6.79779 -109.601 5.50447 -3763.21 ENERGY: 3266 3212.3632 4051.3066 5591.4310 12.8902 -111038.1381 4945.1865 0.0000 0.0000 0.0000 -93224.9606 0.0000 -93224.9606 -93224.9606 0.0000 -4124.6796 -4128.6688 369451.9076 -4124.6796 -4128.6688 PRESSURE: 3267 -4220.18 -33.2173 -109.845 -33.2173 -4391.49 4.67003 -109.845 4.67003 -3763.84 GPRESSURE: 3267 -4222.05 -31.7472 -109.785 -32.0175 -4397.24 5.59409 -110.452 5.12785 -3763.68 ENERGY: 3267 3212.5662 4052.5261 5591.3801 12.9299 -111039.9015 4945.3228 0.0000 0.0000 0.0000 -93225.1764 0.0000 -93225.1764 -93225.1764 0.0000 -4125.1660 -4127.6570 369451.9076 -4125.1660 -4127.6570 PRESSURE: 3268 -4218.82 -30.4664 -111.715 -30.4664 -4395.63 4.0787 -111.715 4.0787 -3771.32 GPRESSURE: 3268 -4216.43 -29.1867 -109.965 -30.3522 -4396.49 3.2189 -112.249 4.39877 -3764.94 ENERGY: 3268 3215.3764 4055.7886 5591.3086 13.0250 -111043.6553 4945.7802 0.0000 0.0000 0.0000 -93222.3763 0.0000 -93222.3763 -93222.3763 0.0000 -4128.5889 -4125.9532 369451.9076 -4128.5889 -4125.9532 LINE MINIMIZER BRACKET: DX 0.000515258 0.00103052 DU -0.215788 2.80007 DUDX -1694.38 481.243 4861.41 PRESSURE: 3269 -4220.63 -33.605 -109.619 -33.605 -4391.28 4.73919 -109.619 4.73919 -3763.1 GPRESSURE: 3269 -4222.85 -32.106 -109.779 -32.2575 -4397.46 5.90475 -110.229 5.21478 -3763.57 ENERGY: 3269 3212.4336 4052.1732 5591.3927 12.9188 -111039.4648 4945.2805 0.0000 0.0000 0.0000 -93225.2659 0.0000 -93225.2659 -93225.2659 0.0000 -4124.9999 -4127.9605 369451.9076 -4124.9999 -4127.9605 LINE MINIMIZER BRACKET: DX 0.000377506 0.000137752 DU -0.305335 0.0895466 DUDX -1694.38 -101.283 481.243 PRESSURE: 3270 -4220.6 -33.5676 -109.63 -33.5676 -4391.29 4.72635 -109.63 4.72635 -3763.17 GPRESSURE: 3270 -4222.79 -32.0715 -109.769 -32.2353 -4397.44 5.8685 -110.24 5.19964 -3763.58 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3270 3212.4443 4052.2076 5591.3914 12.9199 -111039.5129 4945.2845 0.0000 0.0000 0.0000 -93225.2652 0.0000 -93225.2652 -93225.2652 0.0000 -4125.0189 -4127.9345 369451.9076 -4125.0189 -4127.9345 LINE MINIMIZER BRACKET: DX 0.000377506 1.37752e-05 DU -0.305335 0.000742442 DUDX -1694.38 -101.283 -42.9999 PRESSURE: 3271 -4220.63 -33.605 -109.619 -33.605 -4391.28 4.73919 -109.619 4.73919 -3763.1 GPRESSURE: 3271 -4222.85 -32.1059 -109.779 -32.2575 -4397.46 5.90476 -110.229 5.21478 -3763.57 ENERGY: 3271 3212.4336 4052.1732 5591.3927 12.9188 -111039.4648 4945.2805 0.0000 0.0000 0.0000 -93225.2659 0.0000 -93225.2659 -93225.2659 0.0000 -4124.9999 -4127.9605 369451.9076 -4124.9999 -4127.9605 LINE MINIMIZER REDUCING GRADIENT FROM 3833.15 TO 3.83315 PRESSURE: 3272 -4225.84 -30.8578 -108.467 -30.8578 -4393.46 6.40264 -108.467 6.40264 -3764.72 GPRESSURE: 3272 -4224.78 -29.3382 -108.857 -30.3727 -4395.82 7.2245 -109.741 6.9162 -3761.09 ENERGY: 3272 3213.7731 4053.3478 5591.3374 12.9375 -111043.4679 4945.4343 0.0000 0.0000 0.0000 -93226.6377 0.0000 -93226.6377 -93226.6377 0.0000 -4128.0058 -4127.2315 369451.9076 -4128.0058 -4127.2315 PRESSURE: 3273 -4231.9 -28.1563 -107.398 -28.1563 -4396.42 8.06463 -107.398 8.06463 -3767.1 GPRESSURE: 3273 -4226.85 -26.6002 -107.993 -28.5196 -4394.27 8.55985 -109.318 8.62953 -3758.73 ENERGY: 3273 3215.8886 4054.8196 5591.2941 12.9631 -111047.5528 4945.6461 0.0000 0.0000 0.0000 -93226.9413 0.0000 -93226.9413 -93226.9413 0.0000 -4131.8074 -4126.6134 369451.9076 -4131.8074 -4126.6134 PRESSURE: 3274 -4246.44 -22.5992 -105.092 -22.5992 -4404.67 11.188 -105.092 11.188 -3774.11 GPRESSURE: 3274 -4231.3 -20.9106 -106.057 -24.6101 -4391.41 11.0832 -108.258 11.9022 -3754.25 ENERGY: 3274 3222.4530 4058.6550 5591.2431 13.0349 -111055.9188 4946.2523 0.0000 0.0000 0.0000 -93224.2805 0.0000 -93224.2805 -93224.2805 0.0000 -4141.7401 -4125.6538 369451.9076 -4141.7401 -4125.6538 LINE MINIMIZER BRACKET: DX 0.000526652 0.0010533 DU -0.303539 2.66073 DUDX -1704.35 430.317 4722.45 PRESSURE: 3275 -4230.55 -28.7182 -107.615 -28.7182 -4395.71 7.71145 -107.615 7.71145 -3766.53 GPRESSURE: 3275 -4226.41 -27.1711 -108.166 -28.9008 -4394.58 8.27556 -109.397 8.26257 -3759.22 ENERGY: 3275 3215.3712 4054.4801 5591.3023 12.9571 -111046.6729 4945.5959 0.0000 0.0000 0.0000 -93226.9663 0.0000 -93226.9663 -93226.9663 0.0000 -4130.9280 -4126.7361 369451.9076 -4130.9280 -4126.7361 LINE MINIMIZER BRACKET: DX 0.000414089 0.000112562 DU -0.328553 0.0250142 DUDX -1704.35 -26.5614 430.317 PRESSURE: 3276 -4230.68 -28.669 -107.585 -28.669 -4395.77 7.74152 -107.585 7.74152 -3766.58 GPRESSURE: 3276 -4226.45 -27.1208 -108.141 -28.8697 -4394.54 8.2985 -109.38 8.29434 -3759.17 ENERGY: 3276 3215.4214 4054.5134 5591.3015 12.9577 -111046.7558 4945.6008 0.0000 0.0000 0.0000 -93226.9611 0.0000 -93226.9611 -93226.9611 0.0000 -4131.0092 -4126.7187 369451.9076 -4131.0092 -4126.7187 LINE MINIMIZER BRACKET: DX 0.000414089 1.12562e-05 DU -0.328553 0.00522072 DUDX -1704.35 -26.5614 19.1349 PRESSURE: 3277 -4230.57 -28.7144 -107.612 -28.7144 -4395.71 7.71475 -107.612 7.71475 -3766.53 GPRESSURE: 3277 -4226.41 -27.1673 -108.164 -28.8987 -4394.58 8.2782 -109.395 8.26602 -3759.22 ENERGY: 3277 3215.3762 4054.4834 5591.3023 12.9571 -111046.6824 4945.5963 0.0000 0.0000 0.0000 -93226.9670 0.0000 -93226.9670 -93226.9670 0.0000 -4130.9374 -4126.7356 369451.9076 -4130.9374 -4126.7356 LINE MINIMIZER BRACKET: DX 1.12562e-06 1.01306e-05 DU -0.000738644 0.00595937 DUDX -26.5614 -21.9947 19.1349 PRESSURE: 3278 -4230.58 -28.7091 -107.61 -28.7091 -4395.72 7.7164 -107.61 7.7164 -3766.54 GPRESSURE: 3278 -4226.42 -27.1617 -108.162 -28.8949 -4394.57 8.27912 -109.395 8.26804 -3759.21 ENERGY: 3278 3215.3807 4054.4864 5591.3022 12.9572 -111046.6902 4945.5968 0.0000 0.0000 0.0000 -93226.9670 0.0000 -93226.9670 -93226.9670 0.0000 -4130.9451 -4126.7343 369451.9076 -4130.9451 -4126.7343 LINE MINIMIZER BRACKET: DX 1.12562e-06 1.01306e-06 DU -0.000738644 6.60227e-05 DUDX -26.5614 -21.9947 -17.8806 PRESSURE: 3279 -4230.57 -28.7144 -107.612 -28.7144 -4395.71 7.71475 -107.612 7.71475 -3766.53 GPRESSURE: 3279 -4226.41 -27.1673 -108.164 -28.8987 -4394.58 8.2782 -109.395 8.26601 -3759.22 ENERGY: 3279 3215.3762 4054.4834 5591.3023 12.9571 -111046.6824 4945.5963 0.0000 0.0000 0.0000 -93226.9670 0.0000 -93226.9670 -93226.9670 0.0000 -4130.9374 -4126.7356 369451.9076 -4130.9374 -4126.7356 LDB: ============= START OF LOAD BALANCING ============== 38.8042 LDB: Largest compute 2036 load 0.022830 is 12.0% of average load 0.189701 LDB: Average compute 0.005163 is 2.7% of average load 0.189701 LDB: TIME 38.8067 LOAD: AVG 0.189701 MAX 0.20437 PROXIES: TOTAL 779 MAXPE 7 MAXPATCH 8 None MEM: 3786.48 MB LDB: TIME 38.8092 LOAD: AVG 0.189701 MAX 0.20437 PROXIES: TOTAL 1253 MAXPE 17 MAXPATCH 15 RefineTorusLB MEM: 3786.48 MB LDB: TIME 38.8141 LOAD: AVG 0.189701 MAX 0.198895 PROXIES: TOTAL 1253 MAXPE 17 MAXPATCH 15 RefineTorusLB MEM: 3786.48 MB LDB: ============== END OF LOAD BALANCING =============== 38.8166 LDB: =============== DONE WITH MIGRATION ================ 38.8199 LINE MINIMIZER REDUCING GRADIENT FROM 4093.08 TO 4.09308 Info: useSync: 1 useProxySync: 0 PRESSURE: 3280 -4233.59 -27.5835 -107.179 -27.5835 -4394.65 8.13885 -107.179 8.13885 -3765.95 GPRESSURE: 3280 -4228.76 -27.0128 -107.602 -29.1074 -4393.61 7.76187 -108.457 7.93796 -3759.25 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3280 3215.8640 4054.7103 5591.2824 12.9677 -111049.4100 4946.0264 0.0000 0.0000 0.0000 -93228.5592 0.0000 -93228.5592 -93228.5592 0.0000 -4131.3975 -4127.2068 369451.9076 -4131.3975 -4127.2068 PRESSURE: 3281 -4237.47 -26.3823 -106.695 -26.3823 -4394.27 8.66206 -106.695 8.66206 -3765.99 GPRESSURE: 3281 -4231.19 -26.7726 -106.959 -29.2329 -4392.56 7.35455 -107.445 7.71133 -3759.21 ENERGY: 3281 3217.0673 4055.2090 5591.2754 12.9899 -111052.1001 4946.5217 0.0000 0.0000 0.0000 -93229.0368 0.0000 -93229.0368 -93229.0368 0.0000 -4132.5742 -4127.6529 369451.9076 -4132.5742 -4127.6529 PRESSURE: 3282 -4247.34 -24.0482 -105.823 -24.0482 -4395.89 9.72258 -105.823 9.72258 -3768.49 GPRESSURE: 3282 -4235.86 -26.3383 -105.706 -29.5292 -4390.57 6.58591 -105.452 7.27776 -3759.46 ENERGY: 3282 3221.6231 4057.0218 5591.3000 13.0695 -111057.5322 4947.7186 0.0000 0.0000 0.0000 -93226.7993 0.0000 -93226.7993 -93226.7993 0.0000 -4137.2422 -4128.6291 369451.9076 -4137.2422 -4128.6291 LINE MINIMIZER BRACKET: DX 0.000500429 0.00100086 DU -0.477587 2.23747 DUDX -2004.01 90.0315 4303.32 PRESSURE: 3283 -4237.05 -26.5107 -106.742 -26.5107 -4394.31 8.61705 -106.742 8.61705 -3765.97 GPRESSURE: 3283 -4230.95 -26.8061 -107.023 -29.2286 -4392.69 7.40278 -107.545 7.74022 -3759.23 ENERGY: 3283 3216.9147 4055.1469 5591.2755 12.9872 -111051.8485 4946.4692 0.0000 0.0000 0.0000 -93229.0550 0.0000 -93229.0550 -93229.0550 0.0000 -4132.4408 -4127.6264 369451.9076 -4132.4408 -4127.6264 LINE MINIMIZER BRACKET: DX 0.000450386 5.00429e-05 DU -0.495798 0.0182115 DUDX -2004.01 -119.748 90.0315 PRESSURE: 3284 -4237.1 -26.4965 -106.734 -26.4965 -4394.31 8.62407 -106.734 8.62407 -3765.97 GPRESSURE: 3284 -4230.98 -26.8034 -107.013 -29.2305 -4392.68 7.3983 -107.531 7.73756 -3759.24 ENERGY: 3284 3216.9332 4055.1544 5591.2755 12.9875 -111051.8835 4946.4756 0.0000 0.0000 0.0000 -93229.0572 0.0000 -93229.0572 -93229.0572 0.0000 -4132.4609 -4127.6336 369451.9076 -4132.4609 -4127.6336 LINE MINIMIZER BRACKET: DX 6.19493e-06 4.3848e-05 DU -0.00222088 0.0204323 DUDX -119.748 -93.7616 90.0315 PRESSURE: 3285 -4237.14 -26.4852 -106.73 -26.4852 -4394.3 8.62692 -106.73 8.62692 -3765.98 GPRESSURE: 3285 -4231 -26.8 -107.006 -29.2308 -4392.67 7.39316 -107.521 7.73424 -3759.23 ENERGY: 3285 3216.9464 4055.1598 5591.2755 12.9878 -111051.9048 4946.4802 0.0000 0.0000 0.0000 -93229.0551 0.0000 -93229.0551 -93229.0551 0.0000 -4132.4716 -4127.6349 369451.9076 -4132.4716 -4127.6349 LINE MINIMIZER BRACKET: DX 6.19493e-06 4.3848e-06 DU -0.00222088 0.002044 DUDX -119.748 -93.7616 -75.4038 PRESSURE: 3286 -4237.1 -26.4965 -106.734 -26.4965 -4394.31 8.62407 -106.734 8.62407 -3765.97 GPRESSURE: 3286 -4230.98 -26.8034 -107.013 -29.2305 -4392.68 7.3983 -107.531 7.73756 -3759.24 ENERGY: 3286 3216.9332 4055.1544 5591.2755 12.9875 -111051.8835 4946.4756 0.0000 0.0000 0.0000 -93229.0572 0.0000 -93229.0572 -93229.0572 0.0000 -4132.4609 -4127.6336 369451.9076 -4132.4609 -4127.6336 LINE MINIMIZER REDUCING GRADIENT FROM 4149.32 TO 4.14932 PRESSURE: 3287 -4230.73 -25.2041 -108.51 -25.2041 -4390.03 8.13197 -108.51 8.13197 -3761.32 GPRESSURE: 3287 -4228.36 -26.2861 -108.111 -28.4571 -4391.72 6.11334 -108.468 6.66086 -3761.05 ENERGY: 3287 3215.0771 4054.3902 5591.2974 13.0022 -111051.1552 4946.8824 0.0000 0.0000 0.0000 -93230.5059 0.0000 -93230.5059 -93230.5059 0.0000 -4127.3599 -4127.0453 369451.9076 -4127.3599 -4127.0453 PRESSURE: 3288 -4225.24 -24.0295 -110.252 -24.0295 -4386.63 7.56059 -110.252 7.56059 -3757.45 GPRESSURE: 3288 -4225.83 -25.8694 -109.165 -27.7958 -4390.88 4.76649 -109.365 5.52061 -3762.93 ENERGY: 3288 3214.0717 4053.8957 5591.3284 13.0272 -111050.5004 4947.3593 0.0000 0.0000 0.0000 -93230.8180 0.0000 -93230.8180 -93230.8180 0.0000 -4123.1068 -4126.5480 369451.9076 -4123.1068 -4126.5480 PRESSURE: 3289 -4216.53 -21.5881 -113.62 -21.5881 -4382.05 6.37005 -113.62 6.37005 -3751.95 GPRESSURE: 3289 -4220.74 -24.9108 -111.124 -26.338 -4389.14 2.09542 -111.01 3.23373 -3766.73 ENERGY: 3289 3214.6180 4053.7159 5591.4181 13.1080 -111049.1294 4948.5345 0.0000 0.0000 0.0000 -93227.7348 0.0000 -93227.7348 -93227.7348 0.0000 -4116.8421 -4125.5376 369451.9076 -4116.8421 -4125.5376 LINE MINIMIZER BRACKET: DX 0.00049802 0.000996041 DU -0.312119 3.0832 DUDX -1782.32 590.902 5367.8 PRESSURE: 3290 -4226.45 -24.3392 -109.815 -24.3392 -4387.35 7.70617 -109.815 7.70617 -3758.29 GPRESSURE: 3290 -4226.4 -25.9965 -108.899 -27.9819 -4391.05 5.09806 -109.134 5.80494 -3762.44 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3290 3214.2375 4053.9909 5591.3201 13.0202 -111050.6245 4947.2370 0.0000 0.0000 0.0000 -93230.8188 0.0000 -93230.8188 -93230.8188 0.0000 -4124.0316 -4126.6317 369451.9076 -4124.0316 -4126.6317 LINE MINIMIZER BRACKET: DX 0.000377178 0.000120843 DU -0.312945 0.000826261 DUDX -1782.32 14.5204 590.902 PRESSURE: 3291 -4226.86 -24.4138 -109.685 -24.4138 -4387.59 7.75938 -109.685 7.75938 -3758.57 GPRESSURE: 3291 -4226.6 -26.0143 -108.82 -28.0171 -4391.11 5.21098 -109.068 5.90093 -3762.29 ENERGY: 3291 3214.2995 4054.0239 5591.3176 13.0181 -111050.6721 4947.1997 0.0000 0.0000 0.0000 -93230.8133 0.0000 -93230.8133 -93230.8133 0.0000 -4124.3388 -4126.6670 369451.9076 -4124.3388 -4126.6670 LINE MINIMIZER BRACKET: DX 3.77178e-05 0.000120843 DU -0.00549377 0.000826261 DUDX -165.382 14.5204 590.902 PRESSURE: 3292 -4226.49 -24.3486 -109.8 -24.3486 -4387.37 7.71251 -109.8 7.71251 -3758.31 GPRESSURE: 3292 -4226.42 -26.0003 -108.889 -27.9874 -4391.05 5.1103 -109.125 5.81541 -3762.42 ENERGY: 3292 3214.2435 4053.9942 5591.3198 13.0200 -111050.6258 4947.2332 0.0000 0.0000 0.0000 -93230.8152 0.0000 -93230.8152 -93230.8152 0.0000 -4124.0586 -4126.6316 369451.9076 -4124.0586 -4126.6316 LINE MINIMIZER BRACKET: DX 3.77178e-06 0.000120843 DU -0.00363837 0.000826261 DUDX -3.47368 14.5204 590.902 LINE MINIMIZER REDUCING GRADIENT FROM 3730.1 TO 3.7301 PRESSURE: 3293 -4221.1 -23.0776 -109.298 -23.0776 -4385.21 7.97801 -109.298 7.97801 -3750.02 GPRESSURE: 3293 -4224.85 -24.4164 -108.776 -26.678 -4390.43 5.2137 -109.679 6.28119 -3759.08 ENERGY: 3293 3212.6747 4052.9952 5591.3450 13.0014 -111049.8289 4947.5755 0.0000 0.0000 0.0000 -93232.2370 0.0000 -93232.2370 -93232.2370 0.0000 -4118.7758 -4124.7854 369451.9076 -4118.7758 -4124.7854 PRESSURE: 3294 -4216.41 -21.8146 -108.777 -21.8146 -4383.67 8.22084 -108.777 8.22084 -3742.39 GPRESSURE: 3294 -4223.26 -22.8267 -108.635 -25.3695 -4389.75 5.31374 -110.205 6.75041 -3755.74 ENERGY: 3294 3211.7872 4052.2555 5591.3793 12.9891 -111048.9965 4947.9820 0.0000 0.0000 0.0000 -93232.6034 0.0000 -93232.6034 -93232.6034 0.0000 -4114.1532 -4122.9156 369451.9076 -4114.1532 -4122.9156 PRESSURE: 3295 -4209.35 -19.2476 -107.734 -19.2476 -4382.82 8.70966 -107.734 8.70966 -3729.47 GPRESSURE: 3295 -4220.25 -19.5768 -108.311 -22.6865 -4388.58 5.56664 -111.216 7.72118 -3749.42 ENERGY: 3295 3212.0635 4051.5533 5591.4753 12.9831 -111047.5396 4948.9973 0.0000 0.0000 0.0000 -93230.4669 0.0000 -93230.4669 -93230.4669 0.0000 -4107.2123 -4119.4167 369451.9076 -4107.2123 -4119.4167 LINE MINIMIZER BRACKET: DX 0.000515374 0.00103075 DU -0.366342 2.13644 DUDX -1805.57 126.598 4021.14 PRESSURE: 3296 -4216.82 -21.9344 -108.834 -21.9344 -4383.79 8.17897 -108.834 8.17897 -3743.12 GPRESSURE: 3296 -4223.4 -22.9796 -108.655 -25.4933 -4389.82 5.28642 -110.158 6.68465 -3756.07 ENERGY: 3296 3211.8452 4052.3179 5591.3755 12.9900 -111049.0714 4947.9384 0.0000 0.0000 0.0000 -93232.6044 0.0000 -93232.6044 -93232.6044 0.0000 -4114.5753 -4123.0931 369451.9076 -4114.5753 -4123.0931 LINE MINIMIZER BRACKET: DX 0.000463837 5.15374e-05 DU -0.367348 0.00100529 DUDX -1805.57 -67.0128 126.598 PRESSURE: 3297 -4216.67 -21.8831 -108.817 -21.8831 -4383.74 8.19998 -108.817 8.19998 -3742.85 GPRESSURE: 3297 -4223.35 -22.9159 -108.652 -25.4407 -4389.79 5.30169 -110.181 6.71477 -3755.95 ENERGY: 3297 3211.8220 4052.2934 5591.3769 12.9897 -111049.0516 4947.9552 0.0000 0.0000 0.0000 -93232.6144 0.0000 -93232.6144 -93232.6144 0.0000 -4114.4206 -4123.0342 369451.9076 -4114.4206 -4123.0342 LINE MINIMIZER BRACKET: DX 1.9959e-05 3.15784e-05 DU -0.0100244 0.0110297 DUDX -67.0128 7.90052 126.598 PRESSURE: 3298 -4216.69 -21.8876 -108.816 -21.8876 -4383.75 8.20066 -108.816 8.20066 -3742.87 GPRESSURE: 3298 -4223.36 -22.9217 -108.65 -25.4456 -4389.8 5.30274 -110.176 6.71437 -3755.96 ENERGY: 3298 3211.8242 4052.2958 5591.3768 12.9897 -111049.0537 4947.9535 0.0000 0.0000 0.0000 -93232.6137 0.0000 -93232.6137 -93232.6137 0.0000 -4114.4362 -4123.0403 369451.9076 -4114.4362 -4123.0403 LINE MINIMIZER BRACKET: DX 1.9959e-06 3.15784e-05 DU -0.00075966 0.0110297 DUDX 0.404118 7.90052 126.598 PRESSURE: 3299 -4216.67 -21.8831 -108.817 -21.8831 -4383.74 8.19998 -108.817 8.19998 -3742.85 GPRESSURE: 3299 -4223.35 -22.9159 -108.652 -25.4407 -4389.79 5.30169 -110.181 6.71477 -3755.95 ENERGY: 3299 3211.8220 4052.2934 5591.3769 12.9897 -111049.0515 4947.9552 0.0000 0.0000 0.0000 -93232.6144 0.0000 -93232.6144 -93232.6144 0.0000 -4114.4206 -4123.0342 369451.9076 -4114.4206 -4123.0342 LINE MINIMIZER REDUCING GRADIENT FROM 4130.34 TO 4.13034 PRESSURE: 3300 -4219.28 -22.0036 -105.782 -22.0036 -4386.99 7.67322 -105.782 7.67322 -3745.6 GPRESSURE: 3300 -4224.03 -22.4698 -106.282 -25.5287 -4389.7 4.98372 -108.2 7.05758 -3754.88 TIMING: 3300 CPU: 37.3178, 0.0120256/step Wall: 37.3178, 0.0120256/step, 0.00233831 hours remaining, 3786.484375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3300 3212.7426 4051.6446 5591.3808 12.9672 -111051.5021 4948.7055 0.0000 0.0000 0.0000 -93234.0614 0.0000 -93234.0614 -93234.0614 0.0000 -4117.2895 -4122.8666 369451.9076 -4117.2895 -4122.8666 PRESSURE: 3301 -4222.77 -22.0988 -102.702 -22.0988 -4390.98 7.11746 -102.702 7.11746 -3749.11 GPRESSURE: 3301 -4224.8 -21.9905 -103.87 -25.5835 -4389.6 4.65736 -106.173 7.38356 -3753.84 ENERGY: 3301 3214.4464 4051.2545 5591.3961 12.9508 -111053.9740 4949.5288 0.0000 0.0000 0.0000 -93234.3974 0.0000 -93234.3974 -93234.3974 0.0000 -4120.9535 -4122.7449 369451.9076 -4120.9535 -4122.7449 PRESSURE: 3302 -4232.3 -22.2952 -96.4526 -22.2952 -4401.39 5.85385 -96.4526 5.85385 -3758.65 GPRESSURE: 3302 -4226.51 -21.0071 -98.9314 -25.6771 -4389.6 3.91604 -102.008 7.9364 -3752.1 ENERGY: 3302 3220.2154 4051.2491 5591.4609 12.9362 -111059.0946 4951.4052 0.0000 0.0000 0.0000 -93231.8277 0.0000 -93231.8277 -93231.8277 0.0000 -4130.7781 -4122.7354 369451.9076 -4130.7781 -4122.7354 LINE MINIMIZER BRACKET: DX 0.000484992 0.000969983 DU -0.336067 2.56975 DUDX -1851.99 436.456 5054.73 PRESSURE: 3303 -4222.02 -22.0522 -103.286 -22.0522 -4390.13 7.22845 -103.286 7.22845 -3748.35 GPRESSURE: 3303 -4224.64 -22.0533 -104.325 -25.5438 -4389.59 4.72281 -106.552 7.32281 -3754.01 ENERGY: 3303 3214.0560 4051.3098 5591.3922 12.9535 -111053.4761 4949.3639 0.0000 0.0000 0.0000 -93234.4007 0.0000 -93234.4007 -93234.4007 0.0000 -4120.1642 -4122.7465 369451.9076 -4120.1642 -4122.7465 LINE MINIMIZER BRACKET: DX 0.000391278 9.37132e-05 DU -0.339373 0.0033057 DUDX -1851.99 -6.44037 436.456 PRESSURE: 3304 -4222.08 -22.0569 -103.234 -22.0569 -4390.22 7.21721 -103.234 7.21721 -3748.41 GPRESSURE: 3304 -4224.64 -22.0476 -104.287 -25.5475 -4389.6 4.71634 -106.521 7.32895 -3753.98 ENERGY: 3304 3214.0937 4051.3038 5591.3926 12.9532 -111053.5215 4949.3803 0.0000 0.0000 0.0000 -93234.3979 0.0000 -93234.3979 -93234.3979 0.0000 -4120.2372 -4122.7419 369451.9076 -4120.2372 -4122.7419 LINE MINIMIZER BRACKET: DX 0.000391278 9.37132e-06 DU -0.339373 0.00285736 DUDX -1851.99 -6.44037 37.8212 PRESSURE: 3305 -4222.02 -22.0505 -103.281 -22.0505 -4390.13 7.22662 -103.281 7.22662 -3748.35 GPRESSURE: 3305 -4224.63 -22.0506 -104.322 -25.5421 -4389.59 4.72122 -106.549 7.32268 -3754.01 ENERGY: 3305 3214.0598 4051.3092 5591.3923 12.9534 -111053.4782 4949.3655 0.0000 0.0000 0.0000 -93234.3981 0.0000 -93234.3981 -93234.3981 0.0000 -4120.1690 -4122.7436 369451.9076 -4120.1690 -4122.7436 LINE MINIMIZER BRACKET: DX 0.000391278 9.37132e-07 DU -0.339373 0.00267186 DUDX -1851.99 -6.44037 -2.02912 PRESSURE: 3306 -4222.02 -22.0522 -103.286 -22.0522 -4390.13 7.22845 -103.286 7.22845 -3748.35 GPRESSURE: 3306 -4224.64 -22.0533 -104.325 -25.5438 -4389.59 4.72281 -106.552 7.32282 -3754.01 ENERGY: 3306 3214.0560 4051.3098 5591.3922 12.9535 -111053.4761 4949.3639 0.0000 0.0000 0.0000 -93234.4007 0.0000 -93234.4007 -93234.4007 0.0000 -4120.1642 -4122.7465 369451.9076 -4120.1642 -4122.7465 LINE MINIMIZER REDUCING GRADIENT FROM 4074.57 TO 4.07457 PRESSURE: 3307 -4228 -21.9902 -103.675 -21.9902 -4396.07 6.04574 -103.675 6.04574 -3758.41 GPRESSURE: 3307 -4224.4 -21.5782 -104.333 -24.8445 -4390.03 4.12414 -106.332 7.52215 -3756.12 ENERGY: 3307 3216.1005 4050.9886 5591.3701 12.9372 -111057.6020 4950.3268 0.0000 0.0000 0.0000 -93235.8787 0.0000 -93235.8787 -93235.8787 0.0000 -4127.4918 -4123.5202 369451.9076 -4127.4918 -4123.5202 PRESSURE: 3308 -4234.84 -21.9234 -104.039 -21.9234 -4402.79 4.87955 -104.039 4.87955 -3769.37 GPRESSURE: 3308 -4224.26 -21.0814 -104.316 -24.1279 -4390.52 3.56509 -106.088 7.7537 -3758.42 ENERGY: 3308 3218.8228 4050.9486 5591.3607 12.9280 -111061.8163 4951.3591 0.0000 0.0000 0.0000 -93236.3971 0.0000 -93236.3971 -93236.3971 0.0000 -4135.6691 -4124.4005 369451.9076 -4135.6691 -4124.4005 PRESSURE: 3309 -4250.95 -21.7098 -104.681 -21.7098 -4418.42 2.45018 -104.681 2.45018 -3793.34 GPRESSURE: 3309 -4224.06 -19.9755 -104.19 -22.5914 -4391.51 2.41928 -105.502 8.16428 -3762.89 ENERGY: 3309 3226.3092 4051.7123 5591.3794 12.9307 -111070.1947 4953.6416 0.0000 0.0000 0.0000 -93234.2215 0.0000 -93234.2215 -93234.2215 0.0000 -4154.2367 -4126.1535 369451.9076 -4154.2367 -4126.1535 LINE MINIMIZER BRACKET: DX 0.000486478 0.000972956 DU -0.518436 2.17564 DUDX -1967.82 147.944 4414.95 PRESSURE: 3310 -4234.14 -21.9282 -104.025 -21.9282 -4402.11 5.02044 -104.025 5.02044 -3768.24 GPRESSURE: 3310 -4224.29 -21.1286 -104.341 -24.1982 -4390.49 3.64508 -106.135 7.75494 -3758.19 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3310 3218.5200 4050.9400 5591.3610 12.9286 -111061.4076 4951.2527 0.0000 0.0000 0.0000 -93236.4053 0.0000 -93236.4053 -93236.4053 0.0000 -4134.8306 -4124.3246 369451.9076 -4134.8306 -4124.3246 LINE MINIMIZER BRACKET: DX 0.00043783 4.86478e-05 DU -0.526601 0.00816544 DUDX -1967.82 -64.3136 147.944 PRESSURE: 3311 -4234.24 -21.9269 -104.03 -21.9269 -4402.2 5.00514 -104.03 5.00514 -3768.4 GPRESSURE: 3311 -4224.29 -21.1212 -104.34 -24.1883 -4390.49 3.63797 -106.131 7.75893 -3758.22 ENERGY: 3311 3218.5615 4050.9410 5591.3610 12.9285 -111061.4629 4951.2674 0.0000 0.0000 0.0000 -93236.4035 0.0000 -93236.4035 -93236.4035 0.0000 -4134.9450 -4124.3337 369451.9076 -4134.9450 -4124.3337 LINE MINIMIZER BRACKET: DX 0.00043783 6.73822e-06 DU -0.526601 0.00177008 DUDX -1967.82 -64.3136 -34.9504 PRESSURE: 3312 -4234.14 -21.9282 -104.025 -21.9282 -4402.11 5.02044 -104.025 5.02044 -3768.24 GPRESSURE: 3312 -4224.29 -21.1286 -104.341 -24.1982 -4390.49 3.64508 -106.135 7.75494 -3758.19 ENERGY: 3312 3218.5200 4050.9400 5591.3610 12.9286 -111061.4076 4951.2527 0.0000 0.0000 0.0000 -93236.4053 0.0000 -93236.4053 -93236.4053 0.0000 -4134.8306 -4124.3246 369451.9076 -4134.8306 -4124.3246 LINE MINIMIZER REDUCING GRADIENT FROM 3770.1 TO 3.7701 PRESSURE: 3313 -4234.64 -21.7495 -106.144 -21.7495 -4402.28 4.57728 -106.144 4.57728 -3764.25 GPRESSURE: 3313 -4223.58 -21.2463 -106.407 -23.4761 -4391.14 3.31253 -108.23 7.65404 -3753.63 ENERGY: 3313 3218.3836 4050.4233 5591.3534 12.8995 -111062.8162 4951.9760 0.0000 0.0000 0.0000 -93237.7805 0.0000 -93237.7805 -93237.7805 0.0000 -4133.7254 -4122.7838 369451.9076 -4133.7254 -4122.7838 PRESSURE: 3314 -4235.96 -21.4866 -108.408 -21.4866 -4403.19 4.17987 -108.408 4.17987 -3760.93 GPRESSURE: 3314 -4222.99 -21.2742 -108.617 -22.6588 -4391.87 3.04627 -110.47 7.61217 -3749.09 ENERGY: 3314 3219.0116 4050.1894 5591.3579 12.8777 -111064.2501 4952.7591 0.0000 0.0000 0.0000 -93238.0544 0.0000 -93238.0544 -93238.0544 0.0000 -4133.3570 -4121.3123 369451.9076 -4133.3570 -4121.3123 PRESSURE: 3315 -4240.61 -20.9914 -112.796 -20.9914 -4407.03 3.29376 -112.796 3.29376 -3756.54 GPRESSURE: 3315 -4221.7 -21.3311 -112.884 -21.0514 -4393.4 2.48036 -114.784 7.47895 -3740.28 ENERGY: 3315 3222.5660 4050.5697 5591.4031 12.8563 -111067.0966 4954.5124 0.0000 0.0000 0.0000 -93235.1890 0.0000 -93235.1890 -93235.1890 0.0000 -4134.7246 -4118.4591 369451.9076 -4134.7246 -4118.4591 LINE MINIMIZER BRACKET: DX 0.000505203 0.00101041 DU -0.273849 2.86534 DUDX -1574.17 626.813 5052.76 PRESSURE: 3316 -4235.52 -21.5716 -107.804 -21.5716 -4402.9 4.26689 -107.804 4.26689 -3761.72 GPRESSURE: 3316 -4223.12 -21.2812 -108.025 -22.8918 -4391.69 3.09435 -109.872 7.60289 -3750.28 ENERGY: 3316 3218.7682 4050.2244 5591.3555 12.8828 -111063.8604 4952.5432 0.0000 0.0000 0.0000 -93238.0864 0.0000 -93238.0864 -93238.0864 0.0000 -4133.3807 -4121.6982 369451.9076 -4133.3807 -4121.6982 LINE MINIMIZER BRACKET: DX 0.000369744 0.000135459 DU -0.305882 0.032033 DUDX -1574.17 36.2176 626.813 PRESSURE: 3317 -4235.4 -21.5962 -107.638 -21.5962 -4402.8 4.29728 -107.638 4.29728 -3761.97 GPRESSURE: 3317 -4223.16 -21.2838 -107.863 -22.9566 -4391.62 3.11587 -109.708 7.60714 -3750.62 ENERGY: 3317 3218.7113 4050.2374 5591.3550 12.8843 -111063.7501 4952.4850 0.0000 0.0000 0.0000 -93238.0772 0.0000 -93238.0772 -93238.0772 0.0000 -4133.3919 -4121.8001 369451.9076 -4133.3919 -4121.8001 LINE MINIMIZER BRACKET: DX 3.69744e-05 0.000135459 DU -0.00925864 0.032033 DUDX -125.088 36.2176 626.813 PRESSURE: 3318 -4235.49 -21.5659 -107.786 -21.5659 -4402.89 4.26555 -107.786 4.26555 -3761.75 GPRESSURE: 3318 -4223.12 -21.2733 -108.009 -22.8901 -4391.68 3.09192 -109.855 7.59901 -3750.31 ENERGY: 3318 3218.7623 4050.2256 5591.3554 12.8830 -111063.8451 4952.5373 0.0000 0.0000 0.0000 -93238.0815 0.0000 -93238.0815 -93238.0815 0.0000 -4133.3771 -4121.7039 369451.9076 -4133.3771 -4121.7039 LINE MINIMIZER BRACKET: DX 3.69744e-06 0.000135459 DU -0.00493214 0.032033 DUDX 20.0548 36.2176 626.813 PRESSURE: 3319 -4235.52 -21.5716 -107.804 -21.5716 -4402.9 4.26689 -107.804 4.26689 -3761.72 GPRESSURE: 3319 -4223.12 -21.2812 -108.025 -22.8918 -4391.69 3.09434 -109.872 7.6029 -3750.28 ENERGY: 3319 3218.7682 4050.2244 5591.3555 12.8828 -111063.8604 4952.5432 0.0000 0.0000 0.0000 -93238.0864 0.0000 -93238.0864 -93238.0864 0.0000 -4133.3807 -4121.6982 369451.9076 -4133.3807 -4121.6982 LINE MINIMIZER REDUCING GRADIENT FROM 3686.99 TO 3.68699 PRESSURE: 3320 -4230.02 -21.9682 -106.303 -21.9682 -4396.25 4.62046 -106.303 4.62046 -3752.78 GPRESSURE: 3320 -4223.19 -21.9672 -107.227 -22.8974 -4391.08 3.21796 -109.292 7.3284 -3746.1 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3320 3216.4325 4049.7175 5591.3777 12.8820 -111063.1458 4953.3205 0.0000 0.0000 0.0000 -93239.4156 0.0000 -93239.4156 -93239.4156 0.0000 -4126.3504 -4120.1218 369451.9076 -4126.3504 -4120.1218 PRESSURE: 3321 -4225.22 -22.4112 -104.86 -22.4112 -4390.28 4.88019 -104.86 4.88019 -3744.61 GPRESSURE: 3321 -4223.24 -22.6766 -106.481 -22.93 -4390.51 3.27279 -108.765 6.98338 -3742.04 ENERGY: 3321 3214.7814 4049.5026 5591.4104 12.8904 -111062.4486 4954.1537 0.0000 0.0000 0.0000 -93239.7101 0.0000 -93239.7101 -93239.7101 0.0000 -4120.0379 -4118.5961 369451.9076 -4120.0379 -4118.5961 PRESSURE: 3322 -4217.99 -23.3555 -101.959 -23.3555 -4380.23 5.3038 -101.959 5.3038 -3730.29 GPRESSURE: 3322 -4223.6 -24.1309 -104.968 -23.0249 -4389.34 3.35264 -107.695 6.26257 -3733.97 ENERGY: 3322 3213.5385 4049.9478 5591.5073 12.9343 -111061.0512 4955.9945 0.0000 0.0000 0.0000 -93237.1287 0.0000 -93237.1287 -93237.1287 0.0000 -4109.5046 -4115.6373 369451.9076 -4109.5046 -4115.6373 LINE MINIMIZER BRACKET: DX 0.000500019 0.00100004 DU -0.294517 2.5814 DUDX -1614.83 462.898 4638.56 PRESSURE: 3323 -4226.23 -22.3013 -105.182 -22.3013 -4391.56 4.84923 -105.182 4.84923 -3746.37 GPRESSURE: 3323 -4223.24 -22.5083 -106.652 -22.9136 -4390.66 3.28619 -108.885 7.08485 -3742.95 ENERGY: 3323 3215.0859 4049.5248 5591.4023 12.8878 -111062.6226 4953.9655 0.0000 0.0000 0.0000 -93239.7563 0.0000 -93239.7563 -93239.7563 0.0000 -4121.3884 -4118.9504 369451.9076 -4121.3884 -4118.9504 LINE MINIMIZER BRACKET: DX 0.000390001 0.000110018 DU -0.34067 0.0461531 DUDX -1614.83 5.20259 462.898 PRESSURE: 3324 -4226.61 -22.2626 -105.301 -22.2626 -4392.02 4.81634 -105.301 4.81634 -3747.02 GPRESSURE: 3324 -4223.26 -22.4492 -106.716 -22.9051 -4390.71 3.26776 -108.933 7.09828 -3743.28 ENERGY: 3324 3215.2018 4049.5361 5591.3995 12.8869 -111062.6936 4953.8994 0.0000 0.0000 0.0000 -93239.7697 0.0000 -93239.7697 -93239.7697 0.0000 -4121.8850 -4119.0860 369451.9076 -4121.8850 -4119.0860 LINE MINIMIZER BRACKET: DX 0.000351001 3.90001e-05 DU -0.354127 0.0134561 DUDX -1614.83 -156.845 5.20259 PRESSURE: 3325 -4226.55 -22.2669 -105.288 -22.2669 -4391.95 4.82126 -105.288 4.82126 -3746.91 GPRESSURE: 3325 -4223.25 -22.4566 -106.711 -22.9043 -4390.7 3.27091 -108.931 7.0957 -3743.23 ENERGY: 3325 3215.1834 4049.5342 5591.4000 12.8871 -111062.6783 4953.9097 0.0000 0.0000 0.0000 -93239.7638 0.0000 -93239.7638 -93239.7638 0.0000 -4121.8027 -4119.0604 369451.9076 -4121.8027 -4119.0604 LINE MINIMIZER BRACKET: DX 0.000351001 6.09419e-06 DU -0.354127 0.00588207 DUDX -1614.83 -156.845 -131.507 PRESSURE: 3326 -4226.61 -22.2626 -105.301 -22.2626 -4392.02 4.81634 -105.301 4.81634 -3747.02 GPRESSURE: 3326 -4223.26 -22.4492 -106.716 -22.9051 -4390.71 3.26778 -108.933 7.09828 -3743.28 ENERGY: 3326 3215.2018 4049.5361 5591.3995 12.8869 -111062.6936 4953.8994 0.0000 0.0000 0.0000 -93239.7697 0.0000 -93239.7697 -93239.7697 0.0000 -4121.8850 -4119.0860 369451.9076 -4121.8850 -4119.0860 LINE MINIMIZER REDUCING GRADIENT FROM 3424.58 TO 3.42458 PRESSURE: 3327 -4221.9 -23.1851 -103.875 -23.1851 -4387.82 5.43377 -103.875 5.43377 -3746.06 GPRESSURE: 3327 -4223.91 -22.3324 -104.812 -22.5695 -4390.21 4.31578 -106.949 7.53226 -3745.24 ENERGY: 3327 3213.7770 4049.8327 5591.4071 12.9161 -111063.9216 4954.9314 0.0000 0.0000 0.0000 -93241.0573 0.0000 -93241.0573 -93241.0573 0.0000 -4118.5947 -4119.7865 369451.9076 -4118.5947 -4119.7865 PRESSURE: 3328 -4217.94 -24.0258 -102.427 -24.0258 -4384.16 6.11565 -102.427 6.11565 -3745.8 GPRESSURE: 3328 -4224.69 -22.1337 -102.883 -22.1605 -4389.67 5.43596 -104.939 8.03842 -3747.31 ENERGY: 3328 3213.0330 4050.3774 5591.4232 12.9522 -111065.1783 4956.0085 0.0000 0.0000 0.0000 -93241.3839 0.0000 -93241.3839 -93241.3839 0.0000 -4115.9669 -4120.5576 369451.9076 -4115.9669 -4120.5576 PRESSURE: 3329 -4211.73 -25.8418 -99.5039 -25.8418 -4378.64 7.20599 -99.5039 7.20599 -3747.29 GPRESSURE: 3329 -4226.14 -21.9046 -98.9824 -21.522 -4388.69 7.44572 -100.897 8.81682 -3751.69 ENERGY: 3329 3213.5928 4052.2107 5591.4808 13.0453 -111067.6417 4958.3033 0.0000 0.0000 0.0000 -93239.0087 0.0000 -93239.0087 -93239.0087 0.0000 -4112.5540 -4122.1720 369451.9076 -4112.5540 -4122.1720 LINE MINIMIZER BRACKET: DX 0.000527503 0.00105501 DU -0.326635 2.37519 DUDX -1571.99 284.347 4014.88 PRESSURE: 3330 -4218.56 -23.8878 -102.655 -23.8878 -4384.71 6.01521 -102.655 6.01521 -3745.82 GPRESSURE: 3330 -4224.6 -22.1572 -103.186 -22.219 -4389.76 5.26513 -105.256 7.96594 -3747.01 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3330 3213.1049 4050.2753 5591.4201 12.9461 -111065.0034 4955.8360 0.0000 0.0000 0.0000 -93241.4210 0.0000 -93241.4210 -93241.4210 0.0000 -4116.3624 -4120.4575 369451.9076 -4116.3624 -4120.4575 LINE MINIMIZER BRACKET: DX 0.000444501 8.30019e-05 DU -0.363754 0.0371192 DUDX -1571.99 -8.14826 284.347 PRESSURE: 3331 -4218.5 -23.9019 -102.635 -23.9019 -4384.65 6.02804 -102.635 6.02804 -3745.82 GPRESSURE: 3331 -4224.61 -22.1552 -103.158 -22.213 -4389.75 5.28504 -105.227 7.97545 -3747.04 ENERGY: 3331 3213.0969 4050.2852 5591.4204 12.9467 -111065.0206 4955.8532 0.0000 0.0000 0.0000 -93241.4181 0.0000 -93241.4181 -93241.4181 0.0000 -4116.3218 -4120.4673 369451.9076 -4116.3218 -4120.4673 LINE MINIMIZER BRACKET: DX 0.000444501 8.30019e-06 DU -0.363754 0.00291363 DUDX -1571.99 -8.14826 21.0454 PRESSURE: 3332 -4218.55 -23.8892 -102.655 -23.8892 -4384.7 6.01611 -102.655 6.01611 -3745.83 GPRESSURE: 3332 -4224.61 -22.157 -103.185 -22.2184 -4389.76 5.26678 -105.255 7.96655 -3747.01 ENERGY: 3332 3213.1041 4050.2763 5591.4202 12.9461 -111065.0074 4955.8377 0.0000 0.0000 0.0000 -93241.4230 0.0000 -93241.4230 -93241.4230 0.0000 -4116.3607 -4120.4609 369451.9076 -4116.3607 -4120.4609 LINE MINIMIZER BRACKET: DX 8.30019e-07 7.47017e-06 DU -0.00197496 0.00488859 DUDX -8.14826 -5.22945 21.0454 PRESSURE: 3333 -4218.54 -23.8922 -102.652 -23.8922 -4384.7 6.01635 -102.652 6.01635 -3745.82 GPRESSURE: 3333 -4224.6 -22.1586 -103.181 -22.2194 -4389.76 5.2677 -105.251 7.96623 -3747.01 ENERGY: 3333 3213.1034 4050.2771 5591.4202 12.9462 -111065.0057 4955.8393 0.0000 0.0000 0.0000 -93241.4195 0.0000 -93241.4195 -93241.4195 0.0000 -4116.3536 -4120.4584 369451.9076 -4116.3536 -4120.4584 LINE MINIMIZER BRACKET: DX 8.30019e-07 7.47017e-07 DU -0.00197496 0.00345801 DUDX -8.14826 -5.22945 -2.61123 PRESSURE: 3334 -4218.55 -23.8892 -102.655 -23.8892 -4384.7 6.01611 -102.655 6.01611 -3745.83 GPRESSURE: 3334 -4224.61 -22.157 -103.185 -22.2184 -4389.76 5.26679 -105.255 7.96654 -3747.01 ENERGY: 3334 3213.1041 4050.2763 5591.4202 12.9461 -111065.0074 4955.8377 0.0000 0.0000 0.0000 -93241.4230 0.0000 -93241.4230 -93241.4230 0.0000 -4116.3607 -4120.4609 369451.9076 -4116.3607 -4120.4609 LINE MINIMIZER REDUCING GRADIENT FROM 3932.82 TO 3.93282 PRESSURE: 3335 -4218.33 -25.4939 -104.285 -25.4939 -4386.61 5.3884 -104.285 5.3884 -3744.6 GPRESSURE: 3335 -4223.96 -23.0068 -103.453 -22.8154 -4390.71 5.30405 -105.214 7.03891 -3745.58 ENERGY: 3335 3214.1348 4051.3440 5591.3955 12.9339 -111069.4291 4956.9590 0.0000 0.0000 0.0000 -93242.6620 0.0000 -93242.6620 -93242.6620 0.0000 -4116.5123 -4120.0860 369451.9076 -4116.5123 -4120.0860 PRESSURE: 3336 -4218.92 -27.0284 -105.932 -27.0284 -4389.31 4.71811 -105.932 4.71811 -3744.28 GPRESSURE: 3336 -4223.41 -23.7898 -103.74 -23.3568 -4391.79 5.3177 -105.19 6.08135 -3744.36 ENERGY: 3336 3215.9032 4052.6707 5591.3812 12.9262 -111073.9437 4958.1328 0.0000 0.0000 0.0000 -93242.9295 0.0000 -93242.9295 -93242.9295 0.0000 -4117.5058 -4119.8536 369451.9076 -4117.5058 -4119.8536 PRESSURE: 3337 -4222.44 -29.9495 -109.138 -29.9495 -4396.92 3.44533 -109.138 3.44533 -3745.95 GPRESSURE: 3337 -4222.41 -25.2565 -104.236 -24.3541 -4394.13 5.45941 -105.061 4.26742 -3742.13 ENERGY: 3337 3221.6602 4056.1009 5591.3836 12.9239 -111083.0191 4960.6440 0.0000 0.0000 0.0000 -93240.3065 0.0000 -93240.3065 -93240.3065 0.0000 -4121.7727 -4119.5583 369451.9076 -4121.7727 -4119.5583 LINE MINIMIZER BRACKET: DX 0.000478288 0.000956576 DU -0.267531 2.62298 DUDX -1737.33 463.364 4888.85 PRESSURE: 3338 -4218.72 -26.6793 -105.56 -26.6793 -4388.66 4.86456 -105.56 4.86456 -3744.35 GPRESSURE: 3338 -4223.53 -23.6093 -103.676 -23.2305 -4391.57 5.30939 -105.197 6.29139 -3744.69 ENERGY: 3338 3215.4379 4052.3475 5591.3835 12.9275 -111072.9454 4957.8622 0.0000 0.0000 0.0000 -93242.9867 0.0000 -93242.9867 -93242.9867 0.0000 -4117.2412 -4119.9292 369451.9076 -4117.2412 -4119.9292 LINE MINIMIZER BRACKET: DX 0.000369938 0.000108349 DU -0.324722 0.0571909 DUDX -1737.33 -35.4508 463.364 PRESSURE: 3339 -4218.74 -26.7078 -105.6 -26.7078 -4388.73 4.84619 -105.6 4.84619 -3744.32 GPRESSURE: 3339 -4223.52 -23.6203 -103.684 -23.237 -4391.59 5.30689 -105.198 6.26585 -3744.64 ENERGY: 3339 3215.4827 4052.3792 5591.3833 12.9274 -111073.0409 4957.8891 0.0000 0.0000 0.0000 -93242.9792 0.0000 -93242.9792 -93242.9792 0.0000 -4117.2614 -4119.9164 369451.9076 -4117.2614 -4119.9164 LINE MINIMIZER BRACKET: DX 0.000369938 1.08349e-05 DU -0.324722 0.00754219 DUDX -1737.33 -35.4508 14.4108 PRESSURE: 3340 -4218.72 -26.6832 -105.563 -26.6832 -4388.67 4.86384 -105.563 4.86384 -3744.35 GPRESSURE: 3340 -4223.53 -23.6115 -103.676 -23.2321 -4391.57 5.31015 -105.196 6.29008 -3744.69 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3340 3215.4424 4052.3507 5591.3835 12.9275 -111072.9571 4957.8649 0.0000 0.0000 0.0000 -93242.9882 0.0000 -93242.9882 -93242.9882 0.0000 -4117.2455 -4119.9302 369451.9076 -4117.2455 -4119.9302 LINE MINIMIZER BRACKET: DX 1.08349e-06 9.75145e-06 DU -0.00146764 0.00900983 DUDX -35.4508 -30.4685 14.4108 PRESSURE: 3341 -4218.72 -26.6862 -105.566 -26.6862 -4388.67 4.86272 -105.566 4.86272 -3744.34 GPRESSURE: 3341 -4223.53 -23.613 -103.675 -23.2331 -4391.57 5.31045 -105.195 6.28832 -3744.68 ENERGY: 3341 3215.4464 4052.3535 5591.3835 12.9275 -111072.9659 4957.8673 0.0000 0.0000 0.0000 -93242.9877 0.0000 -93242.9877 -93242.9877 0.0000 -4117.2475 -4119.9293 369451.9076 -4117.2475 -4119.9293 LINE MINIMIZER BRACKET: DX 1.08349e-06 9.75145e-07 DU -0.00146764 0.000497095 DUDX -35.4508 -30.4685 -25.98 PRESSURE: 3342 -4218.72 -26.6832 -105.563 -26.6832 -4388.67 4.86384 -105.563 4.86384 -3744.35 GPRESSURE: 3342 -4223.53 -23.6116 -103.676 -23.2321 -4391.57 5.31016 -105.196 6.29008 -3744.69 ENERGY: 3342 3215.4424 4052.3507 5591.3835 12.9275 -111072.9572 4957.8649 0.0000 0.0000 0.0000 -93242.9882 0.0000 -93242.9882 -93242.9882 0.0000 -4117.2455 -4119.9302 369451.9076 -4117.2455 -4119.9302 LINE MINIMIZER REDUCING GRADIENT FROM 3575.95 TO 3.57595 PRESSURE: 3343 -4220.56 -26.7568 -106.208 -26.7568 -4389.24 3.75106 -106.208 3.75106 -3743.76 GPRESSURE: 3343 -4220.81 -24.7434 -104.13 -23.8955 -4389.61 4.57945 -105.354 4.47323 -3741.77 ENERGY: 3343 3216.8579 4053.4108 5591.3543 12.8878 -111077.5316 4958.7213 0.0000 0.0000 0.0000 -93244.2995 0.0000 -93244.2995 -93244.2995 0.0000 -4117.8524 -4117.3960 369451.9076 -4117.8524 -4117.3960 PRESSURE: 3344 -4223.05 -26.7586 -106.901 -26.7586 -4390.33 2.57324 -106.901 2.57324 -3744.02 GPRESSURE: 3344 -4218.08 -25.8045 -104.624 -24.5019 -4387.56 3.80294 -105.559 2.61031 -3739.06 ENERGY: 3344 3218.8788 4054.6424 5591.3353 12.8549 -111082.1162 4959.6262 0.0000 0.0000 0.0000 -93244.7786 0.0000 -93244.7786 -93244.7786 0.0000 -4119.1317 -4114.9000 369451.9076 -4119.1317 -4114.9000 PRESSURE: 3345 -4230.26 -26.7772 -108.224 -26.7772 -4394.62 0.180593 -108.224 0.180593 -3746.74 GPRESSURE: 3345 -4212.84 -27.9712 -105.552 -25.7527 -4383.76 2.27964 -105.9 -1.0911 -3733.94 ENERGY: 3345 3224.7384 4057.6195 5591.3276 12.8095 -111091.4732 4961.5858 0.0000 0.0000 0.0000 -93243.3924 0.0000 -93243.3924 -93243.3924 0.0000 -4123.8702 -4110.1835 369451.9076 -4123.8702 -4110.1835 LINE MINIMIZER BRACKET: DX 0.000500637 0.00100127 DU -0.479162 1.38625 DUDX -1916.62 -255.149 3079.85 PRESSURE: 3346 -4223.65 -26.7508 -107.025 -26.7508 -4390.67 2.33848 -107.025 2.33848 -3744.14 GPRESSURE: 3346 -4217.57 -26.0097 -104.709 -24.6133 -4387.2 3.65071 -105.583 2.24163 -3738.51 ENERGY: 3346 3219.3556 4054.9092 5591.3327 12.8492 -111083.0515 4959.8131 0.0000 0.0000 0.0000 -93244.7917 0.0000 -93244.7917 -93244.7917 0.0000 -4119.4862 -4114.4249 369451.9076 -4119.4862 -4114.4249 LINE MINIMIZER BRACKET: DX 0.000100127 0.000901147 DU -0.013081 1.39933 DUDX -255.149 77.3316 3079.85 PRESSURE: 3347 -4223.54 -26.7618 -106.999 -26.7618 -4390.62 2.37204 -106.999 2.37204 -3744.12 GPRESSURE: 3347 -4217.66 -25.9808 -104.69 -24.6018 -4387.28 3.66793 -105.575 2.3 -3738.62 ENERGY: 3347 3219.2651 4054.8591 5591.3331 12.8502 -111082.8854 4959.7782 0.0000 0.0000 0.0000 -93244.7996 0.0000 -93244.7996 -93244.7996 0.0000 -4119.4265 -4114.5216 369451.9076 -4119.4265 -4114.5216 LINE MINIMIZER BRACKET: DX 8.15122e-05 1.86152e-05 DU -0.020972 0.00789094 DUDX -255.149 15.665 77.3316 PRESSURE: 3348 -4223.5 -26.7643 -106.989 -26.7643 -4390.59 2.39426 -106.989 2.39426 -3744.12 GPRESSURE: 3348 -4217.71 -25.9659 -104.683 -24.5943 -4387.31 3.68308 -105.573 2.33296 -3738.68 ENERGY: 3348 3219.2258 4054.8372 5591.3333 12.8507 -111082.8130 4959.7629 0.0000 0.0000 0.0000 -93244.8030 0.0000 -93244.8030 -93244.8030 0.0000 -4119.4010 -4114.5643 369451.9076 -4119.4010 -4114.5643 LINE MINIMIZER BRACKET: DX 7.3361e-05 8.15122e-06 DU -0.0243989 0.00342697 DUDX -255.149 -11.4244 15.665 PRESSURE: 3349 -4223.5 -26.7641 -106.99 -26.7641 -4390.59 2.39212 -106.99 2.39212 -3744.12 GPRESSURE: 3349 -4217.71 -25.9676 -104.684 -24.5951 -4387.3 3.68181 -105.574 2.32978 -3738.67 ENERGY: 3349 3219.2297 4054.8394 5591.3333 12.8506 -111082.8208 4959.7644 0.0000 0.0000 0.0000 -93244.8034 0.0000 -93244.8034 -93244.8034 0.0000 -4119.4041 -4114.5607 369451.9076 -4119.4041 -4114.5607 LINE MINIMIZER BRACKET: DX 8.15122e-07 7.3361e-06 DU -0.000305799 0.00373277 DUDX -11.4244 -8.71077 15.665 PRESSURE: 3350 -4223.51 -26.7654 -106.99 -26.7654 -4390.59 2.38978 -106.99 2.38978 -3744.12 GPRESSURE: 3350 -4217.7 -25.9703 -104.684 -24.5972 -4387.3 3.6801 -105.574 2.32651 -3738.67 TIMING: 3350 CPU: 37.8631, 0.0109047/step Wall: 37.8631, 0.0109047/step, 0.0019689 hours remaining, 3786.484375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3350 3219.2332 4054.8414 5591.3333 12.8506 -111082.8263 4959.7658 0.0000 0.0000 0.0000 -93244.8020 0.0000 -93244.8020 -93244.8020 0.0000 -4119.4053 -4114.5558 369451.9076 -4119.4053 -4114.5558 LINE MINIMIZER BRACKET: DX 8.15122e-07 7.3361e-07 DU -0.000305799 0.00136336 DUDX -11.4244 -8.71077 -6.26557 PRESSURE: 3351 -4223.5 -26.7641 -106.99 -26.7641 -4390.59 2.39212 -106.99 2.39212 -3744.12 GPRESSURE: 3351 -4217.71 -25.9676 -104.684 -24.5951 -4387.3 3.68181 -105.574 2.32978 -3738.67 ENERGY: 3351 3219.2297 4054.8394 5591.3333 12.8506 -111082.8209 4959.7644 0.0000 0.0000 0.0000 -93244.8034 0.0000 -93244.8034 -93244.8034 0.0000 -4119.4041 -4114.5607 369451.9076 -4119.4041 -4114.5607 LINE MINIMIZER REDUCING GRADIENT FROM 5317.1 TO 5.3171 PRESSURE: 3352 -4223.15 -25.1582 -105.725 -25.1582 -4387.04 3.63363 -105.725 3.63363 -3745.35 GPRESSURE: 3352 -4215.7 -25.5129 -103.955 -23.8161 -4382.53 5.31665 -104.802 3.29224 -3738.64 ENERGY: 3352 3218.5999 4055.4963 5591.3244 12.8380 -111085.6727 4960.9051 0.0000 0.0000 0.0000 -93246.5090 0.0000 -93246.5090 -93246.5090 0.0000 -4118.5135 -4112.2918 369451.9076 -4118.5135 -4112.2918 PRESSURE: 3353 -4223.67 -23.5564 -104.414 -23.5564 -4384.3 4.91352 -104.414 4.91352 -3747.4 GPRESSURE: 3353 -4213.58 -25.0836 -103.18 -23.0696 -4377.68 7.00632 -103.991 4.31724 -3738.54 ENERGY: 3353 3218.6835 4056.3489 5591.3280 12.8350 -111088.4083 4962.1145 0.0000 0.0000 0.0000 -93247.0984 0.0000 -93247.0984 -93247.0984 0.0000 -4118.4577 -4109.9330 369451.9076 -4118.4577 -4109.9330 PRESSURE: 3354 -4227.77 -20.2957 -101.72 -20.2957 -4381.72 7.23283 -101.72 7.23283 -3754.64 GPRESSURE: 3354 -4209.47 -24.2576 -101.544 -21.6311 -4368.19 10.2186 -102.279 6.17466 -3738.75 ENERGY: 3354 3220.9974 4058.6410 5591.3731 12.8580 -111094.0379 4964.7481 0.0000 0.0000 0.0000 -93245.4202 0.0000 -93245.4202 -93245.4202 0.0000 -4121.3756 -4105.4676 369451.9076 -4121.3756 -4105.4676 LINE MINIMIZER BRACKET: DX 0.000406853 0.000813707 DU -0.589411 1.67819 DUDX -2902.63 -479.994 4399.86 PRESSURE: 3355 -4223.91 -23.2336 -104.139 -23.2336 -4383.86 5.13695 -104.139 5.13695 -3747.92 GPRESSURE: 3355 -4213.18 -24.9978 -103.008 -22.9224 -4376.71 7.31684 -103.814 4.49101 -3738.52 ENERGY: 3355 3218.7859 4056.5429 5591.3302 12.8355 -111088.9573 4962.3649 0.0000 0.0000 0.0000 -93247.0979 0.0000 -93247.0979 -93247.0979 0.0000 -4118.5632 -4109.4671 369451.9076 -4118.5632 -4109.4671 LINE MINIMIZER BRACKET: DX 0.000406853 8.13707e-05 DU -0.589411 0.000503226 DUDX -2902.63 -479.994 5.50271 PRESSURE: 3356 -4223.76 -23.3908 -104.278 -23.3908 -4384.08 5.00522 -104.278 5.00522 -3747.65 GPRESSURE: 3356 -4213.37 -25.0349 -103.095 -22.9906 -4377.2 7.14124 -103.903 4.38346 -3738.53 ENERGY: 3356 3218.7305 4056.4437 5591.3290 12.8352 -111088.6742 4962.2377 0.0000 0.0000 0.0000 -93247.0980 0.0000 -93247.0980 -93247.0980 0.0000 -4118.4996 -4109.6976 369451.9076 -4118.4996 -4109.6976 LINE MINIMIZER BRACKET: DX 0.000406853 4.01678e-05 DU -0.589411 0.000382753 DUDX -2902.63 -479.994 -240.294 PRESSURE: 3357 -4223.67 -23.5564 -104.414 -23.5564 -4384.3 4.91352 -104.414 4.91352 -3747.4 GPRESSURE: 3357 -4213.58 -25.0836 -103.18 -23.0696 -4377.68 7.00632 -103.991 4.31725 -3738.54 ENERGY: 3357 3218.6835 4056.3489 5591.3280 12.8350 -111088.4083 4962.1145 0.0000 0.0000 0.0000 -93247.0984 0.0000 -93247.0984 -93247.0984 0.0000 -4118.4577 -4109.9330 369451.9076 -4118.4577 -4109.9330 LINE MINIMIZER REDUCING GRADIENT FROM 4887.06 TO 4.88706 PRESSURE: 3358 -4216.66 -23.2685 -103.402 -23.2685 -4380.63 7.06588 -103.402 7.06588 -3739.25 GPRESSURE: 3358 -4213.54 -24.722 -102.403 -22.8153 -4377.93 9.12069 -103.703 6.57744 -3735.93 ENERGY: 3358 3215.9963 4055.5418 5591.3029 12.8225 -111087.6416 4963.3408 0.0000 0.0000 0.0000 -93248.6373 0.0000 -93248.6373 -93248.6373 0.0000 -4112.1797 -4109.1305 369451.9076 -4112.1797 -4109.1305 PRESSURE: 3359 -4210.59 -23.0936 -102.366 -23.0936 -4377.86 9.17508 -102.366 9.17508 -3732.02 GPRESSURE: 3359 -4213.58 -24.5014 -101.589 -22.703 -4378.3 11.2084 -103.376 8.81392 -3733.44 ENERGY: 3359 3214.1180 4054.9857 5591.2852 12.8154 -111086.9453 4964.6258 0.0000 0.0000 0.0000 -93249.1153 0.0000 -93249.1153 -93249.1153 0.0000 -4106.8251 -4108.4403 369451.9076 -4106.8251 -4108.4403 PRESSURE: 3360 -4201.34 -22.6441 -100.259 -22.6441 -4374.89 13.3264 -100.259 13.3264 -3720.13 GPRESSURE: 3360 -4213.98 -24.0266 -99.9013 -22.4595 -4379.28 15.3717 -102.657 13.263 -3728.62 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3360 3212.7916 4054.6264 5591.2719 12.8175 -111085.6758 4967.3783 0.0000 0.0000 0.0000 -93246.7901 0.0000 -93246.7901 -93246.7901 0.0000 -4098.7888 -4107.2946 369451.9076 -4098.7888 -4107.2946 LINE MINIMIZER BRACKET: DX 0.000441808 0.000883617 DU -0.478023 2.32518 DUDX -2359.65 171.313 5254.69 PRESSURE: 3361 -4211.14 -23.1163 -102.45 -23.1163 -4378.11 8.96918 -102.45 8.96918 -3732.71 GPRESSURE: 3361 -4213.55 -24.5266 -101.651 -22.7172 -4378.28 11.005 -103.39 8.59461 -3733.7 ENERGY: 3361 3214.2694 4055.0300 5591.2867 12.8158 -111087.0140 4964.4946 0.0000 0.0000 0.0000 -93249.1175 0.0000 -93249.1175 -93249.1175 0.0000 -4107.3214 -4108.5074 369451.9076 -4107.3214 -4108.5074 LINE MINIMIZER BRACKET: DX 0.000397628 4.41808e-05 DU -0.480256 0.00223264 DUDX -2359.65 -82.074 171.313 PRESSURE: 3362 -4210.96 -23.1121 -102.422 -23.1121 -4378.03 9.04011 -102.422 9.04011 -3732.49 GPRESSURE: 3362 -4213.55 -24.5218 -101.629 -22.7158 -4378.28 11.0746 -103.384 8.66965 -3733.61 ENERGY: 3362 3214.2217 4055.0160 5591.2862 12.8157 -111086.9888 4964.5351 0.0000 0.0000 0.0000 -93249.1141 0.0000 -93249.1141 -93249.1141 0.0000 -4107.1628 -4108.4823 369451.9076 -4107.1628 -4108.4823 LINE MINIMIZER BRACKET: DX 0.000397628 1.36722e-05 DU -0.480256 0.00344302 DUDX -2359.65 -82.074 -3.63174 PRESSURE: 3363 -4211.14 -23.1163 -102.45 -23.1163 -4378.11 8.96918 -102.45 8.96918 -3732.71 GPRESSURE: 3363 -4213.55 -24.5266 -101.651 -22.7172 -4378.28 11.005 -103.39 8.59462 -3733.7 ENERGY: 3363 3214.2694 4055.0300 5591.2867 12.8158 -111087.0140 4964.4946 0.0000 0.0000 0.0000 -93249.1175 0.0000 -93249.1175 -93249.1175 0.0000 -4107.3214 -4108.5074 369451.9076 -4107.3214 -4108.5074 LINE MINIMIZER REDUCING GRADIENT FROM 3919.65 TO 3.91965 PRESSURE: 3364 -4205.13 -24.334 -102.792 -24.334 -4376.58 8.18819 -102.792 8.18819 -3724.38 GPRESSURE: 3364 -4213 -25.2192 -101.848 -23.4456 -4381.43 10.374 -104.174 8.03627 -3731.22 ENERGY: 3364 3213.2808 4053.5495 5591.2133 12.7972 -111086.8481 4965.5803 0.0000 0.0000 0.0000 -93250.4271 0.0000 -93250.4271 -93250.4271 0.0000 -4102.0274 -4108.5494 369451.9076 -4102.0274 -4108.5494 PRESSURE: 3365 -4199.87 -25.4935 -103.122 -25.4935 -4375.99 7.38607 -103.122 7.38607 -3716.83 GPRESSURE: 3365 -4212.47 -25.8683 -102.017 -24.1431 -4384.86 9.74596 -104.934 7.47773 -3728.87 ENERGY: 3365 3213.0523 4052.3402 5591.1499 12.7845 -111086.7642 4966.7102 0.0000 0.0000 0.0000 -93250.7272 0.0000 -93250.7272 -93250.7272 0.0000 -4097.5625 -4108.7350 369451.9076 -4097.5625 -4108.7350 PRESSURE: 3366 -4191.46 -27.8097 -103.783 -27.8097 -4376.66 5.68807 -103.783 5.68807 -3704.17 GPRESSURE: 3366 -4211.35 -27.2458 -102.325 -25.6068 -4391.58 8.44963 -106.428 6.32907 -3724.62 ENERGY: 3366 3214.8760 4050.7358 5591.0532 12.7771 -111086.5062 4969.1069 0.0000 0.0000 0.0000 -93247.9573 0.0000 -93247.9573 -93247.9573 0.0000 -4090.7641 -4109.1842 369451.9076 -4090.7641 -4109.1842 LINE MINIMIZER BRACKET: DX 0.000472508 0.000945016 DU -0.300148 2.76995 DUDX -1635.95 648.878 5230.54 PRESSURE: 3367 -4201.07 -25.2251 -103.043 -25.2251 -4376.04 7.57941 -103.043 7.57941 -3718.65 GPRESSURE: 3367 -4212.55 -25.7268 -101.978 -23.9891 -4383.96 9.89453 -104.75 7.60876 -3729.44 ENERGY: 3367 3213.0383 4052.6201 5591.1650 12.7871 -111086.7534 4966.4205 0.0000 0.0000 0.0000 -93250.7224 0.0000 -93250.7224 -93250.7224 0.0000 -4098.5869 -4108.6482 369451.9076 -4098.5869 -4108.6482 LINE MINIMIZER BRACKET: DX 0.000119383 0.000945016 DU -0.00479614 2.76995 DUDX 71.3438 648.878 5230.54 PRESSURE: 3368 -4199.87 -25.4935 -103.122 -25.4935 -4375.99 7.38607 -103.122 7.38607 -3716.83 GPRESSURE: 3368 -4212.47 -25.8682 -102.017 -24.1431 -4384.86 9.74596 -104.934 7.47772 -3728.87 ENERGY: 3368 3213.0523 4052.3402 5591.1499 12.7845 -111086.7642 4966.7102 0.0000 0.0000 0.0000 -93250.7272 0.0000 -93250.7272 -93250.7272 0.0000 -4097.5625 -4108.7350 369451.9076 -4097.5625 -4108.7350 LINE MINIMIZER REDUCING GRADIENT FROM 3780.82 TO 3.78082 PRESSURE: 3369 -4204.03 -26.0887 -103.536 -26.0887 -4376.05 7.23594 -103.536 7.23594 -3724.03 GPRESSURE: 3369 -4212.3 -25.5725 -102.034 -24.0913 -4383.22 10.4094 -105.348 8.279 -3732.69 ENERGY: 3369 3214.4082 4051.6739 5591.0850 12.8135 -111089.6672 4967.7937 0.0000 0.0000 0.0000 -93251.8929 0.0000 -93251.8929 -93251.8929 0.0000 -4101.3709 -4109.4044 369451.9076 -4101.3709 -4109.4044 PRESSURE: 3370 -4209.01 -26.7024 -103.939 -26.7024 -4376.86 7.07808 -103.939 7.07808 -3732.02 GPRESSURE: 3370 -4212.1 -25.3238 -102.029 -24.0843 -4381.57 11.0796 -105.742 9.0935 -3736.56 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3370 3216.4691 4051.2646 5591.0334 12.8527 -111092.5200 4968.9229 0.0000 0.0000 0.0000 -93251.9773 0.0000 -93251.9773 -93251.9773 0.0000 -4105.9625 -4110.0772 369451.9076 -4105.9625 -4110.0772 PRESSURE: 3371 -4221.66 -27.7995 -104.786 -27.7995 -4381.06 6.73705 -104.786 6.73705 -3750.42 GPRESSURE: 3371 -4211.88 -24.7809 -102.044 -24.0369 -4378.59 12.4402 -106.533 10.731 -3744.47 ENERGY: 3371 3222.7107 4051.2170 5590.9706 12.9614 -111098.2877 4971.3241 0.0000 0.0000 0.0000 -93249.1040 0.0000 -93249.1040 -93249.1040 0.0000 -4117.7129 -4111.6466 369451.9076 -4117.7129 -4111.6466 LINE MINIMIZER BRACKET: DX 0.000432434 0.000864869 DU -0.0844069 2.87333 DUDX -1430.49 925.767 5659.53 PRESSURE: 3372 -4206.84 -26.4762 -103.757 -26.4762 -4376.38 7.15908 -103.757 7.15908 -3728.64 GPRESSURE: 3372 -4212.17 -25.4519 -102.015 -24.1099 -4382.2 10.8154 -105.564 8.77205 -3734.97 ENERGY: 3372 3215.5326 4051.4025 5591.0531 12.8353 -111091.3301 4968.4510 0.0000 0.0000 0.0000 -93252.0556 0.0000 -93252.0556 -93252.0556 0.0000 -4103.9528 -4109.7792 369451.9076 -4103.9528 -4109.7792 LINE MINIMIZER BRACKET: DX 0.000253867 0.000178568 DU -0.162753 0.0783464 DUDX -1430.49 -47.8482 925.767 PRESSURE: 3373 -4207.05 -26.4941 -103.775 -26.4941 -4376.43 7.15014 -103.775 7.15014 -3728.98 GPRESSURE: 3373 -4212.16 -25.4338 -102.016 -24.1021 -4382.15 10.8412 -105.581 8.80309 -3735.14 ENERGY: 3373 3215.6208 4051.3867 5591.0510 12.8370 -111091.4559 4968.4978 0.0000 0.0000 0.0000 -93252.0626 0.0000 -93252.0626 -93252.0626 0.0000 -4104.1545 -4109.8158 369451.9076 -4104.1545 -4109.8158 LINE MINIMIZER BRACKET: DX 1.78568e-05 0.000160711 DU -0.0069348 0.0852812 DUDX -47.8482 49.5538 925.767 PRESSURE: 3374 -4207.02 -26.4898 -103.774 -26.4898 -4376.42 7.15268 -103.774 7.15268 -3728.95 GPRESSURE: 3374 -4212.16 -25.4329 -102.017 -24.1005 -4382.14 10.8404 -105.581 8.80162 -3735.12 ENERGY: 3374 3215.6119 4051.3883 5591.0512 12.8368 -111091.4390 4968.4931 0.0000 0.0000 0.0000 -93252.0576 0.0000 -93252.0576 -93252.0576 0.0000 -4104.1297 -4109.8075 369451.9076 -4104.1297 -4109.8075 LINE MINIMIZER BRACKET: DX 1.78568e-06 0.000160711 DU -0.00496081 0.0852812 DUDX 39.815 49.5538 925.767 PRESSURE: 3375 -4207.05 -26.4941 -103.775 -26.4941 -4376.43 7.15014 -103.775 7.15014 -3728.98 GPRESSURE: 3375 -4212.16 -25.4338 -102.016 -24.1021 -4382.15 10.8412 -105.581 8.80309 -3735.14 ENERGY: 3375 3215.6208 4051.3867 5591.0510 12.8370 -111091.4559 4968.4978 0.0000 0.0000 0.0000 -93252.0626 0.0000 -93252.0626 -93252.0626 0.0000 -4104.1545 -4109.8158 369451.9076 -4104.1545 -4109.8158 LINE MINIMIZER REDUCING GRADIENT FROM 3572.35 TO 3.57235 PRESSURE: 3376 -4216.75 -27.2043 -102.755 -27.2043 -4380.16 8.9616 -102.755 8.9616 -3739.27 GPRESSURE: 3376 -4211.85 -25.9023 -100.395 -25.3566 -4378.75 12.2193 -104.123 10.5227 -3735.24 ENERGY: 3376 3217.7456 4051.4638 5591.0389 12.8818 -111095.7654 4969.3702 0.0000 0.0000 0.0000 -93253.2651 0.0000 -93253.2651 -93253.2651 0.0000 -4112.0592 -4108.6140 369451.9076 -4112.0592 -4108.6140 PRESSURE: 3377 -4227.14 -27.9057 -101.74 -27.9057 -4384.48 10.751 -101.74 10.751 -3750.28 GPRESSURE: 3377 -4211.55 -26.3904 -98.7581 -26.6295 -4375.34 13.5864 -102.649 12.2276 -3735.46 ENERGY: 3377 3220.6284 4051.7627 5591.0367 12.9360 -111100.0541 4970.2765 0.0000 0.0000 0.0000 -93253.4138 0.0000 -93253.4138 -93253.4138 0.0000 -4120.6296 -4107.4503 369451.9076 -4120.6296 -4107.4503 PRESSURE: 3378 -4250.15 -29.2099 -99.7107 -29.2099 -4395.23 14.247 -99.7107 14.247 -3774.45 GPRESSURE: 3378 -4211.17 -27.3413 -95.4371 -29.1713 -4368.81 16.2582 -99.6409 15.592 -3736.25 ENERGY: 3378 3228.6720 4053.0258 5591.0625 13.0724 -111108.7422 4972.1954 0.0000 0.0000 0.0000 -93250.7142 0.0000 -93250.7142 -93250.7142 0.0000 -4139.9444 -4105.4114 369451.9076 -4139.9444 -4105.4114 LINE MINIMIZER BRACKET: DX 0.000482717 0.000965434 DU -0.148709 2.69965 DUDX -1456.13 663.583 4916.64 PRESSURE: 3379 -4223.5 -27.6463 -102.062 -27.6463 -4382.96 10.1369 -102.062 10.1369 -3746.44 GPRESSURE: 3379 -4211.64 -26.2022 -99.2935 -26.1719 -4376.53 13.1145 -103.131 11.6417 -3735.37 ENERGY: 3379 3219.5587 4051.6357 5591.0363 12.9164 -111098.5926 4969.9631 0.0000 0.0000 0.0000 -93253.4823 0.0000 -93253.4823 -93253.4823 0.0000 -4117.6290 -4107.8442 369451.9076 -4117.6290 -4107.8442 LINE MINIMIZER BRACKET: DX 0.000317883 0.000164834 DU -0.21719 0.0684813 DUDX -1456.13 -60.5494 663.583 PRESSURE: 3380 -4223.86 -27.6881 -102.036 -27.6881 -4383.09 10.1947 -102.036 10.1947 -3746.82 GPRESSURE: 3380 -4211.63 -26.2372 -99.2451 -26.2339 -4376.4 13.1577 -103.09 11.6967 -3735.38 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3380 3219.6617 4051.6472 5591.0363 12.9183 -111098.7392 4969.9942 0.0000 0.0000 0.0000 -93253.4814 0.0000 -93253.4814 -93253.4814 0.0000 -4117.9259 -4107.8049 369451.9076 -4117.9259 -4107.8049 LINE MINIMIZER BRACKET: DX 0.000317883 1.64834e-05 DU -0.21719 0.000927374 DUDX -1456.13 -60.5494 11.8185 PRESSURE: 3381 -4223.59 -27.6597 -102.054 -27.6597 -4383 10.1561 -102.054 10.1561 -3746.53 GPRESSURE: 3381 -4211.63 -26.2136 -99.2793 -26.1906 -4376.5 13.1302 -103.119 11.66 -3735.37 ENERGY: 3381 3219.5854 4051.6387 5591.0363 12.9169 -111098.6320 4969.9712 0.0000 0.0000 0.0000 -93253.4836 0.0000 -93253.4836 -93253.4836 0.0000 -4117.7073 -4107.8354 369451.9076 -4117.7073 -4107.8354 LINE MINIMIZER BRACKET: DX 4.27215e-06 1.22113e-05 DU -0.00131135 0.00223872 DUDX -60.5494 -41.7737 11.8185 PRESSURE: 3382 -4223.62 -27.6622 -102.053 -27.6622 -4383.01 10.159 -102.053 10.159 -3746.56 GPRESSURE: 3382 -4211.63 -26.2157 -99.2768 -26.1946 -4376.49 13.1321 -103.116 11.6627 -3735.37 ENERGY: 3382 3219.5930 4051.6395 5591.0363 12.9171 -111098.6433 4969.9735 0.0000 0.0000 0.0000 -93253.4840 0.0000 -93253.4840 -93253.4840 0.0000 -4117.7297 -4107.8330 369451.9076 -4117.7297 -4107.8330 LINE MINIMIZER BRACKET: DX 1.22113e-06 1.09902e-05 DU -0.000375421 0.00261414 DUDX -41.7737 -36.4078 11.8185 PRESSURE: 3383 -4223.64 -27.6642 -102.049 -27.6642 -4383.01 10.1632 -102.049 10.1632 -3746.59 GPRESSURE: 3383 -4211.63 -26.2176 -99.2714 -26.1979 -4376.48 13.1355 -103.112 11.6668 -3735.37 ENERGY: 3383 3219.5998 4051.6403 5591.0363 12.9172 -111098.6490 4969.9755 0.0000 0.0000 0.0000 -93253.4798 0.0000 -93253.4798 -93253.4798 0.0000 -4117.7453 -4107.8260 369451.9076 -4117.7453 -4107.8260 LINE MINIMIZER BRACKET: DX 1.22113e-06 1.09902e-06 DU -0.000375421 0.00415301 DUDX -41.7737 -36.4078 -31.5834 PRESSURE: 3384 -4223.62 -27.6622 -102.053 -27.6622 -4383.01 10.159 -102.053 10.159 -3746.56 GPRESSURE: 3384 -4211.63 -26.2157 -99.2768 -26.1946 -4376.49 13.1321 -103.116 11.6627 -3735.37 ENERGY: 3384 3219.5930 4051.6395 5591.0363 12.9171 -111098.6433 4969.9735 0.0000 0.0000 0.0000 -93253.4840 0.0000 -93253.4840 -93253.4840 0.0000 -4117.7297 -4107.8330 369451.9076 -4117.7297 -4107.8330 LINE MINIMIZER REDUCING GRADIENT FROM 4329.54 TO 4.32954 PRESSURE: 3385 -4226.65 -28.7919 -100.585 -28.7919 -4387.75 11.4397 -100.585 11.4397 -3744.81 GPRESSURE: 3385 -4209.65 -27.958 -96.9439 -28.7389 -4376.72 12.1845 -101.045 10.8559 -3727.85 ENERGY: 3385 3220.5760 4051.2554 5591.0426 12.9329 -111101.4872 4970.8343 0.0000 0.0000 0.0000 -93254.8460 0.0000 -93254.8460 -93254.8460 0.0000 -4119.7356 -4104.7413 369451.9076 -4119.7356 -4104.7413 PRESSURE: 3386 -4230.47 -29.9342 -99.132 -29.9342 -4393.29 12.7393 -99.132 12.7393 -3743.91 GPRESSURE: 3386 -4207.7 -29.7594 -94.6038 -31.3438 -4377.02 11.2571 -98.9694 10.076 -3720.49 ENERGY: 3386 3222.3065 4051.1345 5591.0593 12.9572 -111104.3511 4971.7331 0.0000 0.0000 0.0000 -93255.1605 0.0000 -93255.1605 -93255.1605 0.0000 -4122.5560 -4101.7335 369451.9076 -4122.5560 -4101.7335 PRESSURE: 3387 -4240.71 -32.023 -96.2766 -32.023 -4406.72 15.2337 -96.2766 15.2337 -3744.5 GPRESSURE: 3387 -4204.05 -33.2903 -89.922 -36.4738 -4377.81 9.31489 -94.8208 8.42978 -3706.08 ENERGY: 3387 3228.0150 4051.6824 5591.1241 13.0312 -111110.1472 4973.6512 0.0000 0.0000 0.0000 -93252.6433 0.0000 -93252.6433 -93252.6433 0.0000 -4130.6422 -4095.9803 369451.9076 -4130.6422 -4095.9803 LINE MINIMIZER BRACKET: DX 0.000439248 0.000878496 DU -0.314449 2.51718 DUDX -1932.3 470.995 5296.63 PRESSURE: 3388 -4229.66 -29.717 -99.3951 -29.717 -4392.1 12.4813 -99.3951 12.4813 -3744.04 GPRESSURE: 3388 -4208.09 -29.4081 -95.0427 -30.8331 -4376.92 11.4411 -99.358 10.2306 -3721.96 ENERGY: 3388 3221.9036 4051.1376 5591.0551 12.9517 -111103.7823 4971.5517 0.0000 0.0000 0.0000 -93255.1825 0.0000 -93255.1825 -93255.1825 0.0000 -4121.9328 -4102.3248 369451.9076 -4121.9328 -4102.3248 LINE MINIMIZER BRACKET: DX 0.000352093 8.71548e-05 DU -0.336516 0.022067 DUDX -1932.3 -6.46573 470.995 PRESSURE: 3389 -4229.75 -29.7355 -99.3765 -29.7355 -4392.22 12.4996 -99.3765 12.4996 -3744.03 GPRESSURE: 3389 -4208.06 -29.4395 -95.0061 -30.8811 -4376.93 11.4151 -99.3263 10.2078 -3721.82 ENERGY: 3389 3221.9426 4051.1368 5591.0555 12.9522 -111103.8444 4971.5698 0.0000 0.0000 0.0000 -93255.1875 0.0000 -93255.1875 -93255.1875 0.0000 -4121.9992 -4102.2714 369451.9076 -4121.9992 -4102.2714 LINE MINIMIZER BRACKET: DX 8.71548e-06 7.84393e-05 DU -0.00497857 0.0270456 DUDX -6.46573 41.264 470.995 PRESSURE: 3390 -4229.74 -29.7363 -99.3762 -29.7363 -4392.2 12.4951 -99.3762 12.4951 -3744.03 GPRESSURE: 3390 -4208.06 -29.4389 -95.0075 -30.879 -4376.93 11.4151 -99.3274 10.2076 -3721.83 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3390 3221.9387 4051.1369 5591.0555 12.9522 -111103.8347 4971.5679 0.0000 0.0000 0.0000 -93255.1835 0.0000 -93255.1835 -93255.1835 0.0000 -4121.9889 -4102.2731 369451.9076 -4121.9889 -4102.2731 LINE MINIMIZER BRACKET: DX 8.71548e-07 7.84393e-05 DU -0.00397193 0.0270456 DUDX 36.4917 41.264 470.995 PRESSURE: 3391 -4229.75 -29.7355 -99.3765 -29.7355 -4392.22 12.4996 -99.3765 12.4996 -3744.03 GPRESSURE: 3391 -4208.06 -29.4395 -95.0061 -30.8811 -4376.93 11.4151 -99.3263 10.2078 -3721.82 ENERGY: 3391 3221.9426 4051.1368 5591.0555 12.9522 -111103.8444 4971.5698 0.0000 0.0000 0.0000 -93255.1875 0.0000 -93255.1875 -93255.1875 0.0000 -4121.9992 -4102.2714 369451.9076 -4121.9992 -4102.2714 LINE MINIMIZER REDUCING GRADIENT FROM 4209.69 TO 4.20969 PRESSURE: 3392 -4222.05 -29.9128 -99.2426 -29.9128 -4389.01 12.7456 -99.2426 12.7456 -3736.4 GPRESSURE: 3392 -4206.59 -29.622 -94.1086 -31.0112 -4377.73 10.0426 -98.7908 8.75546 -3719.69 ENERGY: 3392 3220.3676 4050.1486 5591.0286 12.9437 -111103.4255 4972.2953 0.0000 0.0000 0.0000 -93256.6417 0.0000 -93256.6417 -93256.6417 0.0000 -4115.8209 -4101.3358 369451.9076 -4115.8209 -4101.3358 PRESSURE: 3393 -4215.14 -29.986 -99.1214 -29.986 -4386.5 12.9296 -99.1214 12.9296 -3729.43 GPRESSURE: 3393 -4205.14 -29.7355 -93.2079 -31.0659 -4378.51 8.60598 -98.2538 7.24778 -3717.53 ENERGY: 3393 3219.4609 4049.3436 5591.0092 12.9403 -111102.9571 4973.0623 0.0000 0.0000 0.0000 -93257.1409 0.0000 -93257.1409 -93257.1409 0.0000 -4110.3579 -4100.3926 369451.9076 -4110.3579 -4100.3926 PRESSURE: 3394 -4203.67 -30.2535 -98.976 -30.2535 -4383.68 13.376 -98.976 13.376 -3717.93 GPRESSURE: 3394 -4202.28 -30.1694 -91.4446 -31.3971 -4380.11 5.83206 -97.2358 4.30554 -3713.58 ENERGY: 3394 3219.6561 4048.2838 5590.9923 12.9486 -111102.0528 4974.7284 0.0000 0.0000 0.0000 -93255.4436 0.0000 -93255.4436 -93255.4436 0.0000 -4101.7595 -4098.6574 369451.9076 -4101.7595 -4098.6574 LINE MINIMIZER BRACKET: DX 0.000439547 0.000879093 DU -0.499201 1.69731 DUDX -2181.62 -149.841 3933.27 PRESSURE: 3395 -4213.85 -30.0221 -99.1106 -30.0221 -4386.06 12.9468 -99.1106 12.9468 -3728.08 GPRESSURE: 3395 -4204.85 -29.7828 -93.037 -31.1037 -4378.64 8.3024 -98.1589 6.92762 -3717.06 ENERGY: 3395 3219.3598 4049.2046 5591.0061 12.9402 -111102.8362 4973.2209 0.0000 0.0000 0.0000 -93257.1046 0.0000 -93257.1046 -93257.1046 0.0000 -4109.3288 -4100.1796 369451.9076 -4109.3288 -4100.1796 LINE MINIMIZER BRACKET: DX 0.000439547 8.79093e-05 DU -0.499201 0.0362821 DUDX -2181.62 -149.841 257.023 PRESSURE: 3396 -4214.95 -29.9947 -99.1174 -29.9947 -4386.42 12.9399 -99.1174 12.9399 -3729.24 GPRESSURE: 3396 -4205.08 -29.745 -93.1824 -31.0747 -4378.51 8.57279 -98.2381 7.21453 -3717.46 ENERGY: 3396 3219.4459 4049.3247 5591.0087 12.9403 -111102.9287 4973.0833 0.0000 0.0000 0.0000 -93257.1258 0.0000 -93257.1258 -93257.1258 0.0000 -4110.2062 -4100.3513 369451.9076 -4110.2062 -4100.3513 LINE MINIMIZER BRACKET: DX 0.000439547 1.17075e-05 DU -0.499201 0.015066 DUDX -2181.62 -149.841 -95.6547 PRESSURE: 3397 -4215.14 -29.986 -99.1214 -29.986 -4386.5 12.9296 -99.1214 12.9296 -3729.43 GPRESSURE: 3397 -4205.14 -29.7355 -93.2079 -31.0659 -4378.51 8.60598 -98.2538 7.24777 -3717.53 ENERGY: 3397 3219.4609 4049.3436 5591.0092 12.9403 -111102.9571 4973.0623 0.0000 0.0000 0.0000 -93257.1409 0.0000 -93257.1409 -93257.1409 0.0000 -4110.3579 -4100.3926 369451.9076 -4110.3579 -4100.3926 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 5185.11 TO 5.18511 PRESSURE: 3398 -4216.3 -32.018 -94.7469 -32.018 -4330.11 13.2739 -94.7469 13.2739 -3784.94 GPRESSURE: 3398 -4231.46 -20.9771 -95.5283 -20.2937 -4358.16 29.757 -98.3066 35.7671 -3801.52 ENERGY: 3398 3247.2944 4063.9110 5590.7993 13.0447 -111103.7238 4972.0347 0.0000 0.0000 0.0000 -93216.6396 0.0000 -93216.6396 -93216.6396 0.0000 -4110.4466 -4130.3832 369451.9076 -4110.4466 -4130.3832 LINE MINIMIZER BRACKET: DX 0 0.004096 DU 0 40.5013 DUDX -5185.11 -5185.11 24957.6 PRESSURE: 3399 -4214.49 -30.3822 -98.2232 -30.3822 -4375.7 13.1102 -98.2232 13.1102 -3737.22 GPRESSURE: 3399 -4209.3 -28.2569 -93.5355 -29.2412 -4374.45 12.3681 -98.1804 12.2782 -3730.9 ENERGY: 3399 3217.5584 4049.9236 5590.9318 12.9224 -111103.0862 4972.7957 0.0000 0.0000 0.0000 -93258.9544 0.0000 -93258.9544 -93258.9544 0.0000 -4109.1369 -4104.8837 369451.9076 -4109.1369 -4104.8837 LINE MINIMIZER BRACKET: DX 0.000704506 0.00339149 DU -1.81353 42.3148 DUDX -5185.11 -4.7818 24957.6 LINE MINIMIZER REDUCING GRADIENT FROM 3449.18 TO 3.44918 PRESSURE: 3400 -4209.33 -30.0975 -98.3597 -30.0975 -4374.94 11.1312 -98.3597 11.1312 -3729.09 GPRESSURE: 3400 -4208.33 -28.4127 -94.4974 -29.381 -4378.1 11.159 -98.822 11.7064 -3728.52 TIMING: 3400 CPU: 38.4123, 0.0109846/step Wall: 38.4123, 0.0109846/step, 0.00183077 hours remaining, 3786.484375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3400 3216.7590 4050.4268 5590.8900 12.8625 -111104.0156 4972.6109 0.0000 0.0000 0.0000 -93260.4663 0.0000 -93260.4663 -93260.4663 0.0000 -4104.4525 -4104.9850 369451.9076 -4104.4525 -4104.9850 PRESSURE: 3401 -4204.35 -29.8243 -98.5029 -29.8243 -4374.32 9.14729 -98.5029 9.14729 -3721.11 GPRESSURE: 3401 -4207.41 -28.5843 -95.4511 -29.5376 -4381.77 9.95026 -99.4545 11.1358 -3726.16 ENERGY: 3401 3216.6386 4051.3026 5590.8615 12.8171 -111104.9035 4972.4509 0.0000 0.0000 0.0000 -93260.8329 0.0000 -93260.8329 -93260.8329 0.0000 -4099.9261 -4105.1111 369451.9076 -4099.9261 -4105.1111 PRESSURE: 3402 -4194.96 -29.2449 -98.9088 -29.2449 -4373.62 5.1348 -98.9088 5.1348 -3705.87 GPRESSURE: 3402 -4205.75 -28.9087 -97.4412 -29.8302 -4389.24 7.50665 -100.802 9.96701 -3721.75 ENERGY: 3402 3218.4359 4054.1704 5590.8436 12.7695 -111106.6847 4972.2047 0.0000 0.0000 0.0000 -93258.2606 0.0000 -93258.2606 -93258.2606 0.0000 -4091.4832 -4105.5799 369451.9076 -4091.4832 -4105.5799 LINE MINIMIZER BRACKET: DX 0.000591699 0.0011834 DU -0.366578 2.57227 DUDX -1584.3 280.248 4008.29 PRESSURE: 3403 -4205.13 -29.873 -98.4773 -29.873 -4374.42 9.45805 -98.4773 9.45805 -3722.34 GPRESSURE: 3403 -4207.56 -28.5632 -95.2999 -29.5196 -4381.21 10.1397 -99.3535 11.226 -3726.52 ENERGY: 3403 3216.6127 4051.1417 5590.8650 12.8232 -111104.7729 4972.4742 0.0000 0.0000 0.0000 -93260.8561 0.0000 -93260.8561 -93260.8561 0.0000 -4100.6258 -4105.0948 369451.9076 -4100.6258 -4105.0948 LINE MINIMIZER BRACKET: DX 0.000499553 9.21458e-05 DU -0.389775 0.023197 DUDX -1584.3 -10.1005 280.248 PRESSURE: 3404 -4205.05 -29.8644 -98.4787 -29.8644 -4374.4 9.42829 -98.4787 9.42829 -3722.21 GPRESSURE: 3404 -4207.55 -28.5614 -95.314 -29.5176 -4381.26 10.1221 -99.3626 11.2182 -3726.48 ENERGY: 3404 3216.6146 4051.1574 5590.8647 12.8226 -111104.7845 4972.4718 0.0000 0.0000 0.0000 -93260.8535 0.0000 -93260.8535 -93260.8535 0.0000 -4100.5541 -4105.0948 369451.9076 -4100.5541 -4105.0948 LINE MINIMIZER BRACKET: DX 0.000499553 9.21458e-06 DU -0.389775 0.00259151 DUDX -1584.3 -10.1005 18.9353 PRESSURE: 3405 -4205.12 -29.8725 -98.4776 -29.8725 -4374.41 9.45517 -98.4776 9.45517 -3722.32 GPRESSURE: 3405 -4207.56 -28.5634 -95.3015 -29.5198 -4381.21 10.138 -99.3546 11.2253 -3726.51 ENERGY: 3405 3216.6129 4051.1433 5590.8650 12.8231 -111104.7745 4972.4739 0.0000 0.0000 0.0000 -93260.8562 0.0000 -93260.8562 -93260.8562 0.0000 -4100.6191 -4105.0952 369451.9076 -4100.6191 -4105.0952 LINE MINIMIZER BRACKET: DX 9.21458e-07 8.29312e-06 DU -0.000117253 0.00270876 DUDX -10.1005 -7.19716 18.9353 PRESSURE: 3406 -4205.11 -29.8721 -98.4778 -29.8721 -4374.41 9.45238 -98.4778 9.45238 -3722.31 GPRESSURE: 3406 -4207.56 -28.5636 -95.3028 -29.52 -4381.22 10.1363 -99.3555 11.2245 -3726.51 ENERGY: 3406 3216.6131 4051.1447 5590.8650 12.8231 -111104.7758 4972.4737 0.0000 0.0000 0.0000 -93260.8562 0.0000 -93260.8562 -93260.8562 0.0000 -4100.6128 -4105.0954 369451.9076 -4100.6128 -4105.0954 LINE MINIMIZER BRACKET: DX 8.29312e-07 7.46381e-06 DU -4.0095e-05 0.00274885 DUDX -7.19716 -4.584 18.9353 PRESSURE: 3407 -4205.11 -29.8717 -98.478 -29.8717 -4374.41 9.44986 -98.478 9.44986 -3722.3 GPRESSURE: 3407 -4207.56 -28.5638 -95.3041 -29.5201 -4381.22 10.1348 -99.3563 11.2238 -3726.51 ENERGY: 3407 3216.6132 4051.1460 5590.8649 12.8230 -111104.7769 4972.4735 0.0000 0.0000 0.0000 -93260.8562 0.0000 -93260.8562 -93260.8562 0.0000 -4100.6072 -4105.0957 369451.9076 -4100.6072 -4105.0957 LINE MINIMIZER BRACKET: DX 7.46381e-07 6.71743e-06 DU -6.2233e-06 0.00275508 DUDX -4.584 -2.23216 18.9353 LINE MINIMIZER REDUCING GRADIENT FROM 3277.34 TO 3.27734 PRESSURE: 3408 -4204.13 -28.6436 -99.4869 -28.6436 -4375.42 9.76019 -99.4869 9.76019 -3723.15 GPRESSURE: 3408 -4206.91 -27.6369 -96.6103 -28.4705 -4380.31 10.6289 -100.427 11.6807 -3727.08 ENERGY: 3408 3216.0949 4052.2484 5590.8786 12.8191 -111106.5140 4972.3333 0.0000 0.0000 0.0000 -93262.1397 0.0000 -93262.1397 -93262.1397 0.0000 -4100.8999 -4104.7678 369451.9076 -4100.8999 -4104.7678 PRESSURE: 3409 -4203.26 -27.4306 -100.55 -27.4306 -4376.61 10.0497 -100.55 10.0497 -3724.14 GPRESSURE: 3409 -4206.26 -26.7182 -97.9667 -27.4356 -4379.47 11.105 -101.551 12.1214 -3727.69 ENERGY: 3409 3215.9454 4053.5125 5590.8997 12.8194 -111108.2671 4972.2199 0.0000 0.0000 0.0000 -93262.8703 0.0000 -93262.8703 -93262.8703 0.0000 -4101.3406 -4104.4734 369451.9076 -4101.3406 -4104.4734 PRESSURE: 3410 -4201.99 -25.0437 -102.694 -25.0437 -4379.23 10.5826 -102.694 10.5826 -3726.73 GPRESSURE: 3410 -4205.05 -24.8984 -100.692 -25.3783 -4377.71 12.034 -103.801 12.9751 -3729.14 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3410 3216.7530 4056.5264 5590.9644 12.8322 -111111.8036 4972.0733 0.0000 0.0000 0.0000 -93262.6542 0.0000 -93262.6542 -93262.6542 0.0000 -4102.6472 -4103.9695 369451.9076 -4102.6472 -4103.9695 LINE MINIMIZER BRACKET: DX 0.000483473 0.000966945 DU -0.730522 0.216011 DUDX -2099.73 -922 1433.73 PRESSURE: 3411 -4202.7 -26.4657 -101.401 -26.4657 -4377.61 10.2843 -101.401 10.2843 -3725.09 GPRESSURE: 3411 -4205.77 -25.9855 -99.0525 -26.6052 -4378.76 11.4968 -102.446 12.4816 -3728.24 ENERGY: 3411 3216.0931 4054.6476 5590.9221 12.8225 -111109.6861 4972.1480 0.0000 0.0000 0.0000 -93263.0527 0.0000 -93263.0527 -93263.0527 0.0000 -4101.7988 -4104.2564 369451.9076 -4101.7988 -4104.2564 LINE MINIMIZER BRACKET: DX 0.000389177 0.000577768 DU -0.182453 0.398465 DUDX -922 26.0646 1433.73 PRESSURE: 3412 -4202.75 -26.5606 -101.317 -26.5606 -4377.52 10.2574 -101.317 10.2574 -3724.99 GPRESSURE: 3412 -4205.82 -26.0573 -98.9452 -26.6872 -4378.84 11.4543 -102.358 12.4421 -3728.19 ENERGY: 3412 3216.0676 4054.5294 5590.9197 12.8221 -111109.5481 4972.1545 0.0000 0.0000 0.0000 -93263.0550 0.0000 -93263.0550 -93263.0550 0.0000 -4101.7532 -4104.2820 369451.9076 -4101.7532 -4104.2820 LINE MINIMIZER BRACKET: DX 0.000350259 3.89177e-05 DU -0.184715 0.00226177 DUDX -922 -68.7384 26.0646 PRESSURE: 3413 -4202.74 -26.535 -101.342 -26.535 -4377.54 10.2639 -101.342 10.2639 -3725.02 GPRESSURE: 3413 -4205.82 -26.0381 -98.9764 -26.665 -4378.82 11.4653 -102.384 12.4521 -3728.2 ENERGY: 3413 3216.0742 4054.5613 5590.9203 12.8222 -111109.5873 4972.1527 0.0000 0.0000 0.0000 -93263.0565 0.0000 -93263.0565 -93263.0565 0.0000 -4101.7674 -4104.2771 369451.9076 -4101.7674 -4104.2771 LINE MINIMIZER BRACKET: DX 1.05441e-05 2.83736e-05 DU -0.00156789 0.00382965 DUDX -68.7384 -43.052 26.0646 PRESSURE: 3414 -4202.74 -26.5276 -101.348 -26.5276 -4377.54 10.2679 -101.348 10.2679 -3725.03 GPRESSURE: 3414 -4205.81 -26.0327 -98.9841 -26.6585 -4378.8 11.4707 -102.39 12.4572 -3728.21 ENERGY: 3414 3216.0764 4054.5717 5590.9206 12.8223 -111109.5988 4972.1521 0.0000 0.0000 0.0000 -93263.0557 0.0000 -93263.0557 -93263.0557 0.0000 -4101.7706 -4104.2740 369451.9076 -4101.7706 -4104.2740 LINE MINIMIZER BRACKET: DX 1.05441e-05 3.43083e-06 DU -0.00156789 0.000855651 DUDX -68.7384 -43.052 -34.6944 PRESSURE: 3415 -4202.74 -26.535 -101.342 -26.535 -4377.54 10.2639 -101.342 10.2639 -3725.02 GPRESSURE: 3415 -4205.82 -26.0381 -98.9764 -26.665 -4378.82 11.4653 -102.384 12.4521 -3728.2 ENERGY: 3415 3216.0742 4054.5613 5590.9203 12.8222 -111109.5873 4972.1527 0.0000 0.0000 0.0000 -93263.0565 0.0000 -93263.0565 -93263.0565 0.0000 -4101.7674 -4104.2771 369451.9076 -4101.7674 -4104.2771 LINE MINIMIZER REDUCING GRADIENT FROM 4891.31 TO 4.89131 PRESSURE: 3416 -4201.77 -26.861 -99.4693 -26.861 -4376.77 9.11683 -99.4693 9.11683 -3725.17 GPRESSURE: 3416 -4204.74 -26.7464 -98.2432 -27.1465 -4377.35 10.6394 -101.425 11.3586 -3727.83 ENERGY: 3416 3215.6870 4055.5036 5590.9409 12.8214 -111111.4519 4971.9054 0.0000 0.0000 0.0000 -93264.5936 0.0000 -93264.5936 -93264.5936 0.0000 -4101.2371 -4103.3079 369451.9076 -4101.2371 -4103.3079 PRESSURE: 3417 -4200.95 -27.1623 -97.627 -27.1623 -4376.21 7.96045 -97.627 7.96045 -3725.49 GPRESSURE: 3417 -4203.64 -27.4307 -97.5425 -27.6029 -4375.96 9.81042 -100.495 10.2632 -3727.46 ENERGY: 3417 3215.6290 4056.5808 5590.9664 12.8216 -111113.3320 4971.6963 0.0000 0.0000 0.0000 -93265.6379 0.0000 -93265.6379 -93265.6379 0.0000 -4100.8790 -4102.3552 369451.9076 -4100.8790 -4102.3552 PRESSURE: 3418 -4199.75 -27.8172 -93.8718 -27.8172 -4375.41 5.60565 -93.8718 5.60565 -3726.55 GPRESSURE: 3418 -4201.41 -28.8389 -96.0657 -28.56 -4373.07 8.13872 -98.5633 8.05483 -3726.69 ENERGY: 3418 3216.5017 4059.1388 5591.0320 12.8255 -111117.0353 4971.3926 0.0000 0.0000 0.0000 -93266.1446 0.0000 -93266.1446 -93266.1446 0.0000 -4100.5714 -4100.3919 369451.9076 -4100.5714 -4100.3919 PRESSURE: 3419 -4199.21 -29.1082 -86.439 -29.1082 -4375.62 0.67172 -86.439 0.67172 -3730.99 GPRESSURE: 3419 -4196.84 -31.5856 -93.1799 -30.4285 -4367.36 4.68192 -94.7755 3.52224 -3725.55 ENERGY: 3419 3222.2102 4065.8669 5591.2223 12.8468 -111124.5497 4971.2416 0.0000 0.0000 0.0000 -93261.1618 0.0000 -93261.1618 -93261.1618 0.0000 -4101.9424 -4096.5827 369451.9076 -4101.9424 -4096.5827 LINE MINIMIZER BRACKET: DX 0.000733419 0.00146684 DU -0.506731 4.98281 DUDX -2123.02 645.599 6188.69 PRESSURE: 3420 -4199.98 -27.6706 -94.7773 -27.6706 -4375.52 6.16732 -94.7773 6.16732 -3726.24 GPRESSURE: 3420 -4201.95 -28.5128 -96.4202 -28.3425 -4373.75 8.53338 -99.029 8.57768 -3726.88 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3420 3216.1701 4058.4717 5591.0144 12.8242 -111116.1357 4971.4519 0.0000 0.0000 0.0000 -93266.2034 0.0000 -93266.2034 -93266.2034 0.0000 -4100.5832 -4100.8607 369451.9076 -4100.5832 -4100.8607 LINE MINIMIZER BRACKET: DX 0.000556281 0.000177138 DU -0.565516 0.0587851 DUDX -2123.02 -23.1422 645.599 PRESSURE: 3421 -4199.97 -27.6899 -94.6819 -27.6899 -4375.52 6.10732 -94.6819 6.10732 -3726.27 GPRESSURE: 3421 -4201.91 -28.5497 -96.3802 -28.3687 -4373.69 8.49001 -98.9774 8.52154 -3726.86 ENERGY: 3421 3216.1998 4058.5370 5591.0161 12.8243 -111116.2313 4971.4456 0.0000 0.0000 0.0000 -93266.2085 0.0000 -93266.2085 -93266.2085 0.0000 -4100.5862 -4100.8197 369451.9076 -4100.5862 -4100.8197 LINE MINIMIZER BRACKET: DX 1.77138e-05 0.000159424 DU -0.00505166 0.0638367 DUDX -23.1422 43.7354 645.599 PRESSURE: 3422 -4199.97 -27.6872 -94.6904 -27.6872 -4375.51 6.11408 -94.6904 6.11408 -3726.27 GPRESSURE: 3422 -4201.91 -28.5451 -96.383 -28.3652 -4373.69 8.4951 -98.9814 8.52784 -3726.86 ENERGY: 3422 3216.1968 4058.5305 5591.0159 12.8243 -111116.2183 4971.4462 0.0000 0.0000 0.0000 -93266.2045 0.0000 -93266.2045 -93266.2045 0.0000 -4100.5823 -4100.8202 369451.9076 -4100.5823 -4100.8202 LINE MINIMIZER BRACKET: DX 1.77138e-06 0.000159424 DU -0.00392363 0.0638367 DUDX 37.0425 43.7354 645.599 PRESSURE: 3423 -4199.97 -27.6899 -94.6819 -27.6899 -4375.52 6.10732 -94.6819 6.10732 -3726.27 GPRESSURE: 3423 -4201.91 -28.5497 -96.3802 -28.3687 -4373.69 8.49001 -98.9774 8.52155 -3726.86 ENERGY: 3423 3216.1998 4058.5370 5591.0161 12.8243 -111116.2313 4971.4456 0.0000 0.0000 0.0000 -93266.2085 0.0000 -93266.2085 -93266.2085 0.0000 -4100.5862 -4100.8197 369451.9076 -4100.5862 -4100.8197 LINE MINIMIZER REDUCING GRADIENT FROM 5599.18 TO 5.59918 PRESSURE: 3424 -4200.49 -28.7293 -98.2732 -28.7293 -4370.77 5.65474 -98.2732 5.65474 -3720.1 GPRESSURE: 3424 -4205.36 -28.7229 -99.8315 -28.6254 -4373.31 9.30658 -102.146 9.10173 -3725.86 ENERGY: 3424 3215.8557 4058.7521 5591.0000 12.8155 -111118.4935 4971.1926 0.0000 0.0000 0.0000 -93268.8776 0.0000 -93268.8776 -93268.8776 0.0000 -4097.1198 -4101.5085 369451.9076 -4097.1198 -4101.5085 PRESSURE: 3425 -4201.71 -29.7486 -101.823 -29.7486 -4366.86 5.10764 -101.823 5.10764 -3714.84 GPRESSURE: 3425 -4208.71 -28.8598 -103.259 -28.8508 -4373.02 10.0578 -105.294 9.61317 -3724.95 ENERGY: 3425 3217.1372 4059.4287 5590.9960 12.8172 -111120.8041 4971.1346 0.0000 0.0000 0.0000 -93269.2904 0.0000 -93269.2904 -93269.2904 0.0000 -4094.4693 -4102.2268 369451.9076 -4094.4693 -4102.2268 PRESSURE: 3426 -4206.48 -31.911 -108.761 -31.911 -4361.1 3.90438 -108.761 3.90438 -3706.75 GPRESSURE: 3426 -4215.34 -29.1955 -110.009 -29.3799 -4372.27 11.5365 -111.477 10.6079 -3723.11 ENERGY: 3426 3224.5814 4062.1672 5591.0244 12.8522 -111125.4057 4971.6007 0.0000 0.0000 0.0000 -93263.1798 0.0000 -93263.1798 -93263.1798 0.0000 -4091.4449 -4103.5730 369451.9076 -4091.4449 -4103.5730 LINE MINIMIZER BRACKET: DX 0.000683406 0.00136681 DU -0.412775 6.11053 DUDX -2228.42 1140.66 7885.55 PRESSURE: 3427 -4201.25 -29.4391 -100.673 -29.4391 -4368.08 5.30278 -100.673 5.30278 -3716.51 GPRESSURE: 3427 -4207.64 -28.8401 -102.147 -28.8022 -4373.13 9.8237 -104.273 9.45964 -3725.29 ENERGY: 3427 3216.5394 4059.1567 5590.9960 12.8155 -111120.0744 4971.1322 0.0000 0.0000 0.0000 -93269.4346 0.0000 -93269.4346 -93269.4346 0.0000 -4095.2784 -4102.0216 369451.9076 -4095.2784 -4102.0216 LINE MINIMIZER BRACKET: DX 0.00046 0.000223406 DU -0.55702 0.144245 DUDX -2228.42 39.3686 1140.66 PRESSURE: 3428 -4201.17 -29.3737 -100.435 -29.3737 -4368.32 5.33511 -100.435 5.33511 -3716.85 GPRESSURE: 3428 -4207.43 -28.8345 -101.918 -28.7905 -4373.14 9.76784 -104.062 9.42088 -3725.35 ENERGY: 3428 3216.4379 4059.1069 5590.9961 12.8153 -111119.9169 4971.1342 0.0000 0.0000 0.0000 -93269.4264 0.0000 -93269.4264 -93269.4264 0.0000 -4095.4475 -4101.9715 369451.9076 -4095.4475 -4101.9715 LINE MINIMIZER BRACKET: DX 4.6e-05 0.000223406 DU -0.00816802 0.144245 DUDX -187.362 39.3686 1140.66 PRESSURE: 3429 -4201.24 -29.4307 -100.648 -29.4307 -4368.1 5.30778 -100.648 5.30778 -3716.53 GPRESSURE: 3429 -4207.62 -28.8378 -102.123 -28.7991 -4373.13 9.81988 -104.251 9.45743 -3725.28 ENERGY: 3429 3216.5289 4059.1517 5590.9960 12.8155 -111120.0562 4971.1323 0.0000 0.0000 0.0000 -93269.4318 0.0000 -93269.4318 -93269.4318 0.0000 -4095.2925 -4102.0139 369451.9076 -4095.2925 -4102.0139 LINE MINIMIZER BRACKET: DX 4.6e-06 0.000223406 DU -0.00284385 0.144245 DUDX 16.6858 39.3686 1140.66 PRESSURE: 3430 -4201.25 -29.4391 -100.673 -29.4391 -4368.08 5.30278 -100.673 5.30278 -3716.51 GPRESSURE: 3430 -4207.64 -28.8401 -102.147 -28.8022 -4373.13 9.82371 -104.273 9.45965 -3725.29 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3430 3216.5394 4059.1567 5590.9960 12.8155 -111120.0744 4971.1322 0.0000 0.0000 0.0000 -93269.4346 0.0000 -93269.4346 -93269.4346 0.0000 -4095.2784 -4102.0216 369451.9076 -4095.2784 -4102.0216 LINE MINIMIZER REDUCING GRADIENT FROM 5908.96 TO 5.90896 PRESSURE: 3431 -4198.59 -29.6217 -99.4232 -29.6217 -4370.39 4.4819 -99.4232 4.4819 -3724.25 GPRESSURE: 3431 -4207.54 -28.5126 -99.4049 -28.3427 -4378.46 8.43983 -100.984 8.22671 -3733.79 ENERGY: 3431 3215.7764 4057.3748 5590.9504 12.8506 -111120.6641 4971.5461 0.0000 0.0000 0.0000 -93272.1657 0.0000 -93272.1657 -93272.1657 0.0000 -4097.7419 -4106.5939 369451.9076 -4097.7419 -4106.5939 PRESSURE: 3432 -4196.72 -29.8259 -98.1635 -29.8259 -4373.35 3.59903 -98.1635 3.59903 -3732.91 GPRESSURE: 3432 -4207.41 -28.1958 -96.6671 -27.9008 -4383.73 7.01714 -97.7011 6.95992 -3742.42 ENERGY: 3432 3216.5039 4056.0295 5590.9260 12.9042 -111121.2812 4972.1412 0.0000 0.0000 0.0000 -93272.7765 0.0000 -93272.7765 -93272.7765 0.0000 -4100.9945 -4111.1835 369451.9076 -4100.9945 -4111.1835 PRESSURE: 3433 -4195.26 -30.2549 -95.6506 -30.2549 -4381.36 1.80514 -95.6506 1.80514 -3752.78 GPRESSURE: 3433 -4206.97 -27.5282 -91.2429 -27.008 -4394.21 4.22522 -91.1907 4.45959 -3759.83 ENERGY: 3433 3222.4382 4054.6510 5590.9401 13.0666 -111122.5289 4973.8708 0.0000 0.0000 0.0000 -93267.5621 0.0000 -93267.5621 -93267.5621 0.0000 -4109.7971 -4120.3377 369451.9076 -4109.7971 -4120.3377 LINE MINIMIZER BRACKET: DX 0.00064483 0.00128966 DU -0.610759 5.2144 DUDX -2583.69 740.29 7401.01 PRESSURE: 3434 -4197.04 -29.7734 -98.4487 -29.7734 -4372.66 3.78421 -98.4487 3.78421 -3730.94 GPRESSURE: 3434 -4207.42 -28.2583 -97.2756 -27.9907 -4382.59 7.31695 -98.4291 7.22544 -3740.53 ENERGY: 3434 3216.2167 4056.2872 5590.9295 12.8909 -111121.1462 4971.9952 0.0000 0.0000 0.0000 -93272.8267 0.0000 -93272.8267 -93272.8267 0.0000 -4100.2162 -4110.1781 369451.9076 -4100.2162 -4110.1781 LINE MINIMIZER BRACKET: DX 0.000503386 0.000141444 DU -0.661009 0.0502502 DUDX -2583.69 11.0739 740.29 PRESSURE: 3435 -4197.17 -29.7708 -98.5412 -29.7708 -4372.42 3.86483 -98.5412 3.86483 -3730.26 GPRESSURE: 3435 -4207.42 -28.2962 -97.4819 -28.0392 -4382.18 7.43856 -98.6785 7.33549 -3739.87 ENERGY: 3435 3216.1318 4056.3840 5590.9310 12.8863 -111121.0991 4971.9453 0.0000 0.0000 0.0000 -93272.8206 0.0000 -93272.8206 -93272.8206 0.0000 -4099.9491 -4109.8214 369451.9076 -4099.9491 -4109.8214 LINE MINIMIZER BRACKET: DX 5.03386e-05 0.000141444 DU -0.00608643 0.0502502 DUDX -248.441 11.0739 740.29 PRESSURE: 3436 -4197.05 -29.7741 -98.4597 -29.7741 -4372.64 3.78964 -98.4597 3.78964 -3730.88 GPRESSURE: 3436 -4207.42 -28.2631 -97.2983 -27.9964 -4382.55 7.3269 -98.4557 7.23413 -3740.47 ENERGY: 3436 3216.2078 4056.2967 5590.9297 12.8904 -111121.1424 4971.9902 0.0000 0.0000 0.0000 -93272.8277 0.0000 -93272.8277 -93272.8277 0.0000 -4100.1904 -4110.1434 369451.9076 -4100.1904 -4110.1434 LINE MINIMIZER BRACKET: DX 4.53047e-05 5.03386e-06 DU -0.00704753 0.000961103 DUDX -248.441 -14.8811 11.0739 PRESSURE: 3437 -4197.05 -29.7746 -98.4589 -29.7746 -4372.64 3.78961 -98.4589 3.78961 -3730.89 GPRESSURE: 3437 -4207.42 -28.2632 -97.2963 -27.9964 -4382.55 7.32634 -98.4533 7.2338 -3740.47 ENERGY: 3437 3216.2087 4056.2958 5590.9297 12.8904 -111121.1423 4971.9907 0.0000 0.0000 0.0000 -93272.8271 0.0000 -93272.8271 -93272.8271 0.0000 -4100.1925 -4110.1463 369451.9076 -4100.1925 -4110.1463 LINE MINIMIZER BRACKET: DX 4.53047e-05 5.03386e-07 DU -0.00704753 0.000565762 DUDX -248.441 -14.8811 -12.2852 PRESSURE: 3438 -4197.05 -29.7741 -98.4597 -29.7741 -4372.64 3.78964 -98.4597 3.78964 -3730.88 GPRESSURE: 3438 -4207.42 -28.2631 -97.2983 -27.9964 -4382.55 7.3269 -98.4557 7.23412 -3740.47 ENERGY: 3438 3216.2078 4056.2967 5590.9297 12.8904 -111121.1425 4971.9902 0.0000 0.0000 0.0000 -93272.8277 0.0000 -93272.8277 -93272.8277 0.0000 -4100.1904 -4110.1434 369451.9076 -4100.1904 -4110.1434 LINE MINIMIZER REDUCING GRADIENT FROM 5639 TO 5.639 PRESSURE: 3439 -4205.47 -29.3753 -97.9446 -29.3753 -4375.99 7.69249 -97.9446 7.69249 -3730.27 GPRESSURE: 3439 -4212.05 -28.1368 -97.0931 -28.045 -4382.09 9.24311 -98.519 9.61419 -3734.93 ENERGY: 3439 3216.6872 4053.7797 5590.8390 12.8877 -111121.8338 4972.3984 0.0000 0.0000 0.0000 -93275.2417 0.0000 -93275.2417 -93275.2417 0.0000 -4103.9101 -4109.6917 369451.9076 -4103.9101 -4109.6917 PRESSURE: 3440 -4214.5 -28.9879 -97.4252 -28.9879 -4380.01 11.4673 -97.4252 11.4673 -3730.51 GPRESSURE: 3440 -4216.58 -27.9945 -96.8961 -28.0853 -4381.68 11.0688 -98.5855 11.8967 -3729.53 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3440 3218.8341 4051.7845 5590.7715 12.8965 -111122.5092 4972.9553 0.0000 0.0000 0.0000 -93275.2674 0.0000 -93275.2674 -93275.2674 0.0000 -4108.3400 -4109.2656 369451.9076 -4108.3400 -4109.2656 PRESSURE: 3441 -4234.74 -28.3693 -96.4182 -28.3693 -4389.85 18.8888 -96.4182 18.8888 -3733.41 GPRESSURE: 3441 -4225.67 -27.7967 -96.5643 -28.2574 -4380.79 14.6889 -98.7758 16.4339 -3719 ENERGY: 3441 3228.1459 4049.3568 5590.7072 12.9483 -111123.8132 4974.5123 0.0000 0.0000 0.0000 -93268.1427 0.0000 -93268.1427 -93268.1427 0.0000 -4119.3339 -4108.4882 369451.9076 -4119.3339 -4108.4882 LINE MINIMIZER BRACKET: DX 0.000633827 0.00126765 DU -0.0256181 7.12468 DUDX -1897.08 1846.67 9352.5 PRESSURE: 3442 -4209.98 -29.1881 -97.699 -29.1881 -4377.94 9.66629 -97.699 9.66629 -3730.28 GPRESSURE: 3442 -4214.36 -28.0777 -97.0131 -28.078 -4381.85 10.2176 -98.5721 10.8205 -3732.15 ENERGY: 3442 3217.5752 4052.6956 5590.8016 12.8907 -111122.1656 4972.6643 0.0000 0.0000 0.0000 -93275.5382 0.0000 -93275.5382 -93275.5382 0.0000 -4106.0679 -4109.4544 369451.9076 -4106.0679 -4109.4544 LINE MINIMIZER BRACKET: DX 0.000323701 0.000310126 DU -0.296471 0.270853 DUDX -1897.08 14.4798 1846.67 PRESSURE: 3443 -4209.54 -29.2088 -97.7188 -29.2088 -4377.75 9.47676 -97.7188 9.47676 -3730.29 GPRESSURE: 3443 -4214.14 -28.0856 -97.0164 -28.0775 -4381.89 10.1275 -98.5612 10.7076 -3732.45 ENERGY: 3443 3217.4668 4052.7979 5590.8051 12.8903 -111122.1466 4972.6359 0.0000 0.0000 0.0000 -93275.5506 0.0000 -93275.5506 -93275.5506 0.0000 -4105.8584 -4109.4927 369451.9076 -4105.8584 -4109.4927 LINE MINIMIZER BRACKET: DX 0.000291331 3.23701e-05 DU -0.308845 0.0123734 DUDX -1897.08 -176.71 14.4798 PRESSURE: 3444 -4209.61 -29.2078 -97.7134 -29.2078 -4377.78 9.50907 -97.7134 9.50907 -3730.3 GPRESSURE: 3444 -4214.18 -28.0864 -97.0137 -28.0797 -4381.89 10.1437 -98.5608 10.7276 -3732.41 ENERGY: 3444 3217.4836 4052.7816 5590.8045 12.8904 -111122.1543 4972.6404 0.0000 0.0000 0.0000 -93275.5538 0.0000 -93275.5538 -93275.5538 0.0000 -4105.8964 -4109.4915 369451.9076 -4105.8964 -4109.4915 LINE MINIMIZER BRACKET: DX 5.11677e-06 2.72533e-05 DU -0.0032095 0.0155829 DUDX -176.71 -146.493 14.4798 PRESSURE: 3445 -4209.65 -29.2057 -97.7087 -29.2057 -4377.8 9.5262 -97.7087 9.5262 -3730.29 GPRESSURE: 3445 -4214.2 -28.0858 -97.0103 -28.0792 -4381.88 10.1528 -98.5589 10.7375 -3732.38 ENERGY: 3445 3217.4928 4052.7728 5590.8042 12.8904 -111122.1539 4972.6428 0.0000 0.0000 0.0000 -93275.5508 0.0000 -93275.5508 -93275.5508 0.0000 -4105.9121 -4109.4860 369451.9076 -4105.9121 -4109.4860 LINE MINIMIZER BRACKET: DX 5.11677e-06 2.77918e-06 DU -0.0032095 0.00298043 DUDX -176.71 -146.493 -130.082 PRESSURE: 3446 -4209.61 -29.2078 -97.7134 -29.2078 -4377.78 9.50907 -97.7134 9.50907 -3730.3 GPRESSURE: 3446 -4214.18 -28.0864 -97.0138 -28.0797 -4381.89 10.1437 -98.5608 10.7276 -3732.41 ENERGY: 3446 3217.4836 4052.7816 5590.8045 12.8904 -111122.1544 4972.6404 0.0000 0.0000 0.0000 -93275.5538 0.0000 -93275.5538 -93275.5538 0.0000 -4105.8964 -4109.4915 369451.9076 -4105.8964 -4109.4915 LINE MINIMIZER REDUCING GRADIENT FROM 4294.63 TO 4.29463 PRESSURE: 3447 -4213.69 -28.6129 -98.6859 -28.6129 -4383.07 9.019 -98.6859 9.019 -3734.21 GPRESSURE: 3447 -4211.28 -27.5213 -98.0031 -27.5367 -4380.3 8.36558 -99.7996 10.0193 -3728.69 ENERGY: 3447 3218.1044 4051.0815 5590.7082 12.8839 -111123.1293 4972.6768 0.0000 0.0000 0.0000 -93277.6745 0.0000 -93277.6745 -93277.6745 0.0000 -4110.3222 -4106.7569 369451.9076 -4110.3222 -4106.7569 PRESSURE: 3448 -4218.27 -28.0158 -99.6536 -28.0158 -4388.84 8.63579 -99.6536 8.63579 -3738.66 GPRESSURE: 3448 -4208.39 -26.9557 -98.986 -27.0022 -4378.72 6.68653 -101.033 9.40956 -3725.02 ENERGY: 3448 3219.8319 4049.8594 5590.6309 12.8833 -111124.0947 4972.8046 0.0000 0.0000 0.0000 -93278.0844 0.0000 -93278.0844 -93278.0844 0.0000 -4115.2554 -4104.0444 369451.9076 -4115.2554 -4104.0444 PRESSURE: 3449 -4228.84 -26.8568 -101.524 -26.8568 -4401.66 7.70664 -101.524 7.70664 -3749.05 GPRESSURE: 3449 -4202.6 -25.8482 -100.872 -25.9725 -4375.41 3.14211 -103.442 7.9955 -3717.7 ENERGY: 3449 3226.6101 4048.8513 5590.5330 12.9002 -111125.8735 4973.3331 0.0000 0.0000 0.0000 -93273.6458 0.0000 -93273.6458 -93273.6458 0.0000 -4126.5166 -4098.5701 369451.9076 -4126.5166 -4098.5701 LINE MINIMIZER BRACKET: DX 0.000686904 0.00137381 DU -0.409871 4.43857 DUDX -1815.98 662.487 5623.7 PRESSURE: 3450 -4217.01 -28.1993 -99.4057 -28.1993 -4387.28 8.74492 -99.4057 8.74492 -3737.43 GPRESSURE: 3450 -4209.14 -27.131 -98.7366 -27.1688 -4379.14 7.1368 -100.716 9.57934 -3725.98 TIMING: 3450 CPU: 38.9629, 0.0110121/step Wall: 38.9629, 0.0110121/step, 0.0016824 hours remaining, 3786.484375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3450 3219.2702 4050.1345 5590.6494 12.8829 -111123.8388 4972.7622 0.0000 0.0000 0.0000 -93278.1396 0.0000 -93278.1396 -93278.1396 0.0000 -4113.9055 -4104.7522 369451.9076 -4113.9055 -4104.7522 LINE MINIMIZER BRACKET: DX 0.000506205 0.000180699 DU -0.465059 0.0551879 DUDX -1815.98 10.4977 662.487 PRESSURE: 3451 -4216.66 -28.2409 -99.3331 -28.2409 -4386.83 8.78331 -99.3331 8.78331 -3737.08 GPRESSURE: 3451 -4209.34 -27.1708 -98.6622 -27.2061 -4379.25 7.2706 -100.624 9.63493 -3726.23 ENERGY: 3451 3219.1265 4050.2176 5590.6549 12.8828 -111123.7569 4972.7514 0.0000 0.0000 0.0000 -93278.1237 0.0000 -93278.1237 -93278.1237 0.0000 -4113.5231 -4104.9401 369451.9076 -4113.5231 -4104.9401 LINE MINIMIZER BRACKET: DX 5.06205e-05 0.000180699 DU -0.0158764 0.0551879 DUDX -172.167 10.4977 662.487 PRESSURE: 3452 -4216.97 -28.2038 -99.3987 -28.2038 -4387.23 8.74986 -99.3987 8.74986 -3737.4 GPRESSURE: 3452 -4209.16 -27.1352 -98.7295 -27.1729 -4379.15 7.15144 -100.707 9.586 -3726 ENERGY: 3452 3219.2555 4050.1427 5590.6500 12.8829 -111123.8308 4972.7611 0.0000 0.0000 0.0000 -93278.1386 0.0000 -93278.1386 -93278.1386 0.0000 -4113.8673 -4104.7711 369451.9076 -4113.8673 -4104.7711 LINE MINIMIZER BRACKET: DX 5.06205e-06 0.000180699 DU -0.0010171 0.0551879 DUDX -7.76489 10.4977 662.487 PRESSURE: 3453 -4217 -28.1998 -99.405 -28.1998 -4387.27 8.74525 -99.405 8.74525 -3737.43 GPRESSURE: 3453 -4209.14 -27.1314 -98.7359 -27.1692 -4379.14 7.1381 -100.715 9.57984 -3725.98 ENERGY: 3453 3219.2687 4050.1354 5590.6495 12.8829 -111123.8381 4972.7621 0.0000 0.0000 0.0000 -93278.1396 0.0000 -93278.1396 -93278.1396 0.0000 -4113.9018 -4104.7542 369451.9076 -4113.9018 -4104.7542 LINE MINIMIZER BRACKET: DX 4.55585e-06 5.06205e-07 DU -0.00101912 2.0209e-06 DUDX -7.76489 8.67122 10.4977 LINE MINIMIZER REDUCING GRADIENT FROM 3871.01 TO 3.87101 PRESSURE: 3454 -4218.81 -27.9512 -99.953 -27.9512 -4387.04 8.95268 -99.953 8.95268 -3744.92 GPRESSURE: 3454 -4210.81 -27.8519 -99.0149 -28.4374 -4379.01 6.04576 -100.667 9.43974 -3732.29 ENERGY: 3454 3219.5404 4048.9348 5590.5971 12.8762 -111125.1111 4973.2639 0.0000 0.0000 0.0000 -93279.8987 0.0000 -93279.8987 -93279.8987 0.0000 -4116.9239 -4107.3672 369451.9076 -4116.9239 -4107.3672 PRESSURE: 3455 -4221.03 -27.6962 -100.478 -27.6962 -4387.19 9.11797 -100.478 9.11797 -3752.86 GPRESSURE: 3455 -4212.48 -28.5392 -99.2747 -29.6761 -4378.85 4.93264 -100.596 9.27591 -3738.65 ENERGY: 3455 3220.7852 4048.2071 5590.5573 12.8774 -111126.3492 4973.8411 0.0000 0.0000 0.0000 -93280.0811 0.0000 -93280.0811 -93280.0811 0.0000 -4120.3598 -4109.9965 369451.9076 -4120.3598 -4109.9965 PRESSURE: 3456 -4226.76 -27.3698 -101.403 -27.3698 -4388.96 9.29557 -101.403 9.29557 -3770.08 GPRESSURE: 3456 -4215.93 -30.0127 -99.6681 -32.2637 -4378.82 2.60021 -100.327 8.85917 -3751.51 ENERGY: 3456 3226.1941 4048.1685 5590.5158 12.9036 -111128.8465 4975.2202 0.0000 0.0000 0.0000 -93275.8444 0.0000 -93275.8444 -93275.8444 0.0000 -4128.6040 -4115.4214 369451.9076 -4128.6040 -4115.4214 LINE MINIMIZER BRACKET: DX 0.000656863 0.00131373 DU -0.182402 4.23676 DUDX -1519.6 829.651 5525.64 PRESSURE: 3457 -4220.13 -27.7809 -100.277 -27.7809 -4387.06 9.03494 -100.277 9.03494 -3749.84 GPRESSURE: 3457 -4211.84 -28.2729 -99.174 -29.2045 -4378.89 5.32822 -100.618 9.31327 -3736.27 ENERGY: 3457 3220.2049 4048.4243 5590.5707 12.8760 -111125.8790 4973.6161 0.0000 0.0000 0.0000 -93280.1870 0.0000 -93280.1870 -93280.1870 0.0000 -4119.0132 -4108.9991 369451.9076 -4119.0132 -4108.9991 LINE MINIMIZER BRACKET: DX 0.000410792 0.000246071 DU -0.288284 0.105881 DUDX -1519.6 -50.2373 829.651 PRESSURE: 3458 -4220.23 -27.7743 -100.297 -27.7743 -4387.08 9.03972 -100.297 9.03972 -3750.15 GPRESSURE: 3458 -4211.91 -28.3012 -99.1842 -29.2541 -4378.88 5.28479 -100.615 9.30666 -3736.52 ENERGY: 3458 3220.2568 4048.3996 5590.5693 12.8761 -111125.9310 4973.6381 0.0000 0.0000 0.0000 -93280.1911 0.0000 -93280.1911 -93280.1911 0.0000 -4119.1502 -4109.1036 369451.9076 -4119.1502 -4109.1036 LINE MINIMIZER BRACKET: DX 2.46071e-05 0.000221464 DU -0.00406255 0.109944 DUDX -50.2373 37.7466 829.651 PRESSURE: 3459 -4220.22 -27.7745 -100.295 -27.7745 -4387.08 9.03964 -100.295 9.03964 -3750.12 GPRESSURE: 3459 -4211.9 -28.298 -99.1835 -29.2487 -4378.89 5.28961 -100.616 9.30776 -3736.49 ENERGY: 3459 3220.2515 4048.4021 5590.5695 12.8761 -111125.9262 4973.6359 0.0000 0.0000 0.0000 -93280.1912 0.0000 -93280.1912 -93280.1912 0.0000 -4119.1370 -4109.0936 369451.9076 -4119.1370 -4109.0936 LINE MINIMIZER BRACKET: DX 2.21464e-05 2.46071e-06 DU -0.00420246 0.000139909 DUDX -50.2373 28.945 37.7466 PRESSURE: 3460 -4220.21 -27.7755 -100.292 -27.7755 -4387.07 9.03844 -100.292 9.03844 -3750.09 GPRESSURE: 3460 -4211.89 -28.2959 -99.1816 -29.2447 -4378.89 5.29275 -100.615 9.30769 -3736.47 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3460 3220.2468 4048.4043 5590.5696 12.8761 -111125.9224 4973.6339 0.0000 0.0000 0.0000 -93280.1918 0.0000 -93280.1918 -93280.1918 0.0000 -4119.1255 -4109.0851 369451.9076 -4119.1255 -4109.0851 LINE MINIMIZER BRACKET: DX 1.99317e-05 2.21464e-06 DU -0.00476762 0.000565158 DUDX -50.2373 21.0273 28.945 PRESSURE: 3461 -4220.2 -27.7746 -100.291 -27.7746 -4387.08 9.03736 -100.291 9.03736 -3750.07 GPRESSURE: 3461 -4211.89 -28.2923 -99.1811 -29.2392 -4378.89 5.29553 -100.616 9.30755 -3736.46 ENERGY: 3461 3220.2426 4048.4063 5590.5697 12.8761 -111125.9197 4973.6321 0.0000 0.0000 0.0000 -93280.1929 0.0000 -93280.1929 -93280.1929 0.0000 -4119.1160 -4109.0781 369451.9076 -4119.1160 -4109.0781 LINE MINIMIZER BRACKET: DX 1.79386e-05 1.99317e-06 DU -0.00595607 0.00118845 DUDX -50.2373 13.8966 21.0273 PRESSURE: 3462 -4220.2 -27.7743 -100.29 -27.7743 -4387.08 9.03695 -100.29 9.03695 -3750.05 GPRESSURE: 3462 -4211.89 -28.2896 -99.1812 -29.2348 -4378.89 5.29846 -100.617 9.30788 -3736.44 ENERGY: 3462 3220.2388 4048.4081 5590.5698 12.8761 -111125.9184 4973.6305 0.0000 0.0000 0.0000 -93280.1951 0.0000 -93280.1951 -93280.1951 0.0000 -4119.1085 -4109.0732 369451.9076 -4119.1085 -4109.0732 LINE MINIMIZER BRACKET: DX 1.61447e-05 1.79386e-06 DU -0.00814883 0.00219276 DUDX -50.2373 7.47899 13.8966 PRESSURE: 3463 -4220.19 -27.7749 -100.289 -27.7749 -4387.08 9.03659 -100.289 9.03659 -3750.03 GPRESSURE: 3463 -4211.88 -28.2878 -99.1806 -29.2317 -4378.89 5.30124 -100.617 9.30831 -3736.43 ENERGY: 3463 3220.2353 4048.4097 5590.5699 12.8760 -111125.9152 4973.6291 0.0000 0.0000 0.0000 -93280.1952 0.0000 -93280.1952 -93280.1952 0.0000 -4119.0998 -4109.0666 369451.9076 -4119.0998 -4109.0666 LINE MINIMIZER BRACKET: DX 1.45302e-05 1.61447e-06 DU -0.00820203 5.31978e-05 DUDX -50.2373 1.70526 7.47899 LINE MINIMIZER REDUCING GRADIENT FROM 4182.96 TO 4.18296 PRESSURE: 3464 -4216.96 -26.4855 -99.2334 -26.4855 -4385.51 9.17974 -99.2334 9.17974 -3742.18 GPRESSURE: 3464 -4211.92 -26.5194 -98.0096 -27.8227 -4379.43 5.96174 -99.5641 10.1241 -3734.04 ENERGY: 3464 3219.8470 4047.8662 5590.5199 12.8611 -111126.8395 4973.8101 0.0000 0.0000 0.0000 -93281.9352 0.0000 -93281.9352 -93281.9352 0.0000 -4114.8813 -4108.4655 369451.9076 -4114.8813 -4108.4655 PRESSURE: 3465 -4214.17 -25.2392 -98.1814 -25.2392 -4384.37 9.29012 -98.1814 9.29012 -3734.83 GPRESSURE: 3465 -4211.99 -24.7719 -96.8395 -26.4404 -4379.99 6.60746 -98.5046 10.9187 -3731.72 ENERGY: 3465 3220.4119 4047.7307 5590.4830 12.8564 -111127.7637 4974.0718 0.0000 0.0000 0.0000 -93282.2100 0.0000 -93282.2100 -93282.2100 0.0000 -4111.1268 -4107.9006 369451.9076 -4111.1268 -4107.9006 PRESSURE: 3466 -4210.07 -22.6924 -96.1018 -22.6924 -4383.56 9.37891 -96.1018 9.37891 -3721.8 GPRESSURE: 3466 -4212.3 -21.1567 -94.5084 -23.5684 -4381.33 7.82228 -96.3999 12.4275 -3727.44 ENERGY: 3466 3224.3988 4048.6859 5590.4481 12.8786 -111129.7390 4974.8357 0.0000 0.0000 0.0000 -93278.4919 0.0000 -93278.4919 -93278.4919 0.0000 -4105.1433 -4107.0215 369451.9076 -4105.1433 -4107.0215 LINE MINIMIZER BRACKET: DX 0.000600177 0.00120035 DU -0.274829 3.71806 DUDX -1737.96 705.814 5592.26 PRESSURE: 3467 -4214.97 -25.5964 -98.5046 -25.5964 -4384.67 9.28399 -98.5046 9.28399 -3736.98 GPRESSURE: 3467 -4211.97 -25.2833 -97.2007 -26.8394 -4379.82 6.43582 -98.8304 10.7046 -3732.39 ENERGY: 3467 3220.1399 4047.7286 5590.4928 12.8567 -111127.4766 4973.9840 0.0000 0.0000 0.0000 -93282.2745 0.0000 -93282.2745 -93282.2745 0.0000 -4112.2091 -4108.0605 369451.9076 -4112.2091 -4108.0605 LINE MINIMIZER BRACKET: DX 0.00041817 0.000182007 DU -0.339356 0.0645272 DUDX -1737.96 -35.2263 705.814 PRESSURE: 3468 -4214.89 -25.5629 -98.4742 -25.5629 -4384.65 9.29212 -98.4742 9.29212 -3736.78 GPRESSURE: 3468 -4211.97 -25.2351 -97.1668 -26.8018 -4379.85 6.4606 -98.8 10.7332 -3732.33 ENERGY: 3468 3220.1632 4047.7271 5590.4918 12.8567 -111127.5109 4973.9924 0.0000 0.0000 0.0000 -93282.2797 0.0000 -93282.2797 -93282.2797 0.0000 -4112.1049 -4108.0499 369451.9076 -4112.1049 -4108.0499 LINE MINIMIZER BRACKET: DX 1.82007e-05 0.000163806 DU -0.00522003 0.0697473 DUDX -35.2263 38.9112 705.814 PRESSURE: 3469 -4214.9 -25.5662 -98.4748 -25.5662 -4384.65 9.29348 -98.4748 9.29348 -3736.79 GPRESSURE: 3469 -4211.97 -25.2399 -97.1678 -26.8056 -4379.85 6.46018 -98.8007 10.7327 -3732.33 ENERGY: 3469 3220.1608 4047.7273 5590.4919 12.8567 -111127.5063 4973.9916 0.0000 0.0000 0.0000 -93282.2781 0.0000 -93282.2781 -93282.2781 0.0000 -4112.1140 -4108.0497 369451.9076 -4112.1140 -4108.0497 LINE MINIMIZER BRACKET: DX 1.82007e-06 0.000163806 DU -0.00165621 0.0697473 DUDX 31.5048 38.9112 705.814 PRESSURE: 3470 -4214.89 -25.5629 -98.4742 -25.5629 -4384.65 9.29212 -98.4742 9.29212 -3736.78 GPRESSURE: 3470 -4211.97 -25.2351 -97.1668 -26.8018 -4379.85 6.46059 -98.8 10.7332 -3732.33 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3470 3220.1632 4047.7271 5590.4918 12.8567 -111127.5109 4973.9924 0.0000 0.0000 0.0000 -93282.2797 0.0000 -93282.2797 -93282.2797 0.0000 -4112.1049 -4108.0499 369451.9076 -4112.1049 -4108.0499 LINE MINIMIZER REDUCING GRADIENT FROM 3588.83 TO 3.58883 PRESSURE: 3471 -4213.24 -25.8249 -98.7331 -25.8249 -4381.38 8.73124 -98.7331 8.73124 -3735.33 GPRESSURE: 3471 -4212.15 -26.5139 -97.8052 -27.7465 -4378.41 5.65811 -99.7257 9.15402 -3733.99 ENERGY: 3471 3219.1516 4048.3665 5590.4504 12.9006 -111129.0882 4974.3056 0.0000 0.0000 0.0000 -93283.9134 0.0000 -93283.9134 -93283.9134 0.0000 -4109.9834 -4108.1830 369451.9076 -4109.9834 -4108.1830 PRESSURE: 3472 -4211.98 -26.0502 -98.9857 -26.0502 -4378.54 8.17589 -98.9857 8.17589 -3734.29 GPRESSURE: 3472 -4212.34 -27.7537 -98.4379 -28.6494 -4377.01 4.87124 -100.644 7.58884 -3735.67 ENERGY: 3472 3218.9261 4049.3227 5590.4209 12.9526 -111130.6697 4974.6923 0.0000 0.0000 0.0000 -93284.3552 0.0000 -93284.3552 -93284.3552 0.0000 -4108.2679 -4108.3411 369451.9076 -4108.2679 -4108.3411 PRESSURE: 3473 -4210.62 -26.4612 -99.5834 -26.4612 -4374.09 6.97714 -99.5834 6.97714 -3733.58 GPRESSURE: 3473 -4212.75 -30.1762 -99.7957 -30.3913 -4374.3 3.25699 -102.565 4.41147 -3739.26 ENERGY: 3473 3220.8325 4052.1854 5590.3974 13.0807 -111133.8829 4975.6842 0.0000 0.0000 0.0000 -93281.7027 0.0000 -93281.7027 -93281.7027 0.0000 -4106.0939 -4108.7729 369451.9076 -4106.0939 -4108.7729 LINE MINIMIZER BRACKET: DX 0.000619556 0.00123911 DU -0.441767 2.65253 DUDX -1658.09 271.048 4126.38 PRESSURE: 3474 -4212.15 -26.0177 -98.9606 -26.0177 -4378.93 8.25933 -98.9606 8.25933 -3734.41 GPRESSURE: 3474 -4212.34 -27.5814 -98.3608 -28.5233 -4377.24 4.98625 -100.527 7.81095 -3735.44 ENERGY: 3474 3218.9105 4049.1722 5590.4242 12.9450 -111130.4708 4974.6347 0.0000 0.0000 0.0000 -93284.3842 0.0000 -93284.3842 -93284.3842 0.0000 -4108.5000 -4108.3379 369451.9076 -4108.5000 -4108.3379 LINE MINIMIZER BRACKET: DX 0.000534233 8.53224e-05 DU -0.470771 0.0290033 DUDX -1658.09 5.45824 271.048 PRESSURE: 3475 -4212.25 -26.0027 -98.9401 -26.0027 -4379.16 8.3113 -98.9401 8.3113 -3734.49 GPRESSURE: 3475 -4212.32 -27.4791 -98.3077 -28.4495 -4377.35 5.05717 -100.449 7.94913 -3735.29 ENERGY: 3475 3218.9083 4049.0810 5590.4264 12.9403 -111130.3317 4974.5993 0.0000 0.0000 0.0000 -93284.3763 0.0000 -93284.3763 -93284.3763 0.0000 -4108.6340 -4108.3208 369451.9076 -4108.6340 -4108.3208 LINE MINIMIZER BRACKET: DX 5.34233e-05 8.53224e-05 DU -0.0079333 0.0290033 DUDX -160.843 5.45824 271.048 PRESSURE: 3476 -4212.17 -26.0186 -98.9591 -26.0186 -4378.96 8.2649 -98.9591 8.2649 -3734.42 GPRESSURE: 3476 -4212.34 -27.5732 -98.356 -28.518 -4377.25 4.99333 -100.52 7.82486 -3735.42 ENERGY: 3476 3218.9100 4049.1630 5590.4244 12.9445 -111130.4592 4974.6311 0.0000 0.0000 0.0000 -93284.3861 0.0000 -93284.3861 -93284.3861 0.0000 -4108.5158 -4108.3387 369451.9076 -4108.5158 -4108.3387 LINE MINIMIZER BRACKET: DX 4.8081e-05 5.34233e-06 DU -0.00986132 0.00192802 DUDX -160.843 -11.1614 5.45824 PRESSURE: 3477 -4212.17 -26.0185 -98.96 -26.0185 -4378.96 8.26079 -98.96 8.26079 -3734.42 GPRESSURE: 3477 -4212.34 -27.574 -98.3573 -28.5187 -4377.25 4.9891 -100.521 7.81987 -3735.43 ENERGY: 3477 3218.9101 4049.1639 5590.4244 12.9445 -111130.4638 4974.6315 0.0000 0.0000 0.0000 -93284.3894 0.0000 -93284.3894 -93284.3894 0.0000 -4108.5178 -4108.3422 369451.9076 -4108.5178 -4108.3422 LINE MINIMIZER BRACKET: DX 5.34233e-07 4.8081e-06 DU -0.00331378 0.00524181 DUDX -11.1614 -9.50414 5.45824 PRESSURE: 3478 -4212.17 -26.0184 -98.9591 -26.0184 -4378.96 8.26303 -98.9591 8.26303 -3734.42 GPRESSURE: 3478 -4212.34 -27.5747 -98.3567 -28.5194 -4377.25 4.99134 -100.521 7.82137 -3735.43 ENERGY: 3478 3218.9101 4049.1648 5590.4244 12.9446 -111130.4627 4974.6318 0.0000 0.0000 0.0000 -93284.3871 0.0000 -93284.3871 -93284.3871 0.0000 -4108.5141 -4108.3398 369451.9076 -4108.5141 -4108.3398 LINE MINIMIZER BRACKET: DX 5.34233e-07 4.8081e-07 DU -0.00331378 0.00232402 DUDX -11.1614 -9.50414 -8.0055 PRESSURE: 3479 -4212.17 -26.0185 -98.96 -26.0185 -4378.96 8.26079 -98.96 8.26079 -3734.42 GPRESSURE: 3479 -4212.34 -27.574 -98.3573 -28.5187 -4377.25 4.9891 -100.521 7.81987 -3735.43 ENERGY: 3479 3218.9101 4049.1639 5590.4244 12.9445 -111130.4638 4974.6315 0.0000 0.0000 0.0000 -93284.3894 0.0000 -93284.3894 -93284.3894 0.0000 -4108.5178 -4108.3422 369451.9076 -4108.5178 -4108.3422 LINE MINIMIZER REDUCING GRADIENT FROM 3388.64 TO 3.38864 PRESSURE: 3480 -4210.5 -23.5791 -100.348 -23.5791 -4374.38 9.16093 -100.348 9.16093 -3732.71 GPRESSURE: 3480 -4210.09 -25.6534 -99.9286 -26.6541 -4373.46 6.16197 -101.786 8.27812 -3735.37 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3480 3218.2716 4050.4161 5590.3838 12.9649 -111132.7367 4974.8184 0.0000 0.0000 0.0000 -93285.8820 0.0000 -93285.8820 -93285.8820 0.0000 -4105.8620 -4106.3054 369451.9076 -4105.8620 -4106.3054 PRESSURE: 3481 -4209.16 -21.1666 -101.72 -21.1666 -4370.25 10.0224 -101.72 10.0224 -3731.34 GPRESSURE: 3481 -4207.83 -23.7495 -101.487 -24.8131 -4369.78 7.30712 -103.029 8.70288 -3735.31 ENERGY: 3481 3218.3776 4051.9421 5590.3539 12.9895 -111135.0234 4975.0715 0.0000 0.0000 0.0000 -93286.2888 0.0000 -93286.2888 -93286.2888 0.0000 -4103.5849 -4104.3046 369451.9076 -4103.5849 -4104.3046 PRESSURE: 3482 -4207.72 -16.2921 -104.398 -16.2921 -4363.15 11.6149 -104.398 11.6149 -3729.81 GPRESSURE: 3482 -4203.48 -19.8708 -104.531 -21.0622 -4362.52 9.48554 -105.45 9.44311 -3735.39 ENERGY: 3482 3220.8198 4055.8162 5590.3260 13.0513 -111139.6935 4975.7753 0.0000 0.0000 0.0000 -93283.9049 0.0000 -93283.9049 -93283.9049 0.0000 -4100.2255 -4100.4646 369451.9076 -4100.2255 -4100.4646 LINE MINIMIZER BRACKET: DX 0.000605291 0.00121058 DU -0.406834 2.3839 DUDX -1579.27 227.969 3837.81 PRESSURE: 3483 -4209.33 -21.4775 -101.532 -21.4775 -4370.76 9.90772 -101.532 9.90772 -3731.53 GPRESSURE: 3483 -4208.14 -23.9967 -101.275 -25.0523 -4370.24 7.15592 -102.857 8.6435 -3735.35 ENERGY: 3483 3218.3230 4051.7337 5590.3571 12.9861 -111134.7524 4975.0358 0.0000 0.0000 0.0000 -93286.3167 0.0000 -93286.3167 -93286.3167 0.0000 -4103.8726 -4104.5769 369451.9076 -4103.8726 -4104.5769 LINE MINIMIZER BRACKET: DX 0.00052864 7.66513e-05 DU -0.434702 0.027868 DUDX -1579.27 -0.797283 227.969 LINE MINIMIZER REDUCING GRADIENT FROM 3151.62 TO 3.15162 PRESSURE: 3484 -4211.45 -24.4949 -99.5346 -24.4949 -4370.73 8.27735 -99.5346 8.27735 -3727.04 GPRESSURE: 3484 -4210.31 -26.598 -99.5408 -27.6015 -4371.46 6.35302 -101.09 7.43292 -3731.44 ENERGY: 3484 3217.9899 4053.1134 5590.2965 12.9809 -111137.4128 4975.3137 0.0000 0.0000 0.0000 -93287.7185 0.0000 -93287.7185 -93287.7185 0.0000 -4103.0744 -4104.4028 369451.9076 -4103.0744 -4104.4028 PRESSURE: 3485 -4213.86 -27.519 -97.4447 -27.519 -4371.03 6.68129 -97.4447 6.68129 -3722.97 GPRESSURE: 3485 -4212.45 -29.2046 -97.716 -30.1534 -4372.69 5.59683 -99.2376 6.26911 -3727.65 ENERGY: 3485 3218.3616 4054.7473 5590.2436 12.9812 -111140.0885 4975.6479 0.0000 0.0000 0.0000 -93288.1069 0.0000 -93288.1069 -93288.1069 0.0000 -4102.6167 -4104.2635 369451.9076 -4102.6167 -4104.2635 PRESSURE: 3486 -4219.58 -33.6455 -93.3242 -33.6455 -4372.6 3.47976 -93.3242 3.47976 -3715.77 GPRESSURE: 3486 -4216.72 -34.4779 -94.1303 -35.3153 -4375.25 4.10789 -95.604 3.95499 -3720.1 ENERGY: 3486 3221.2176 4058.7787 5590.1611 12.9985 -111145.4161 4976.4841 0.0000 0.0000 0.0000 -93285.7762 0.0000 -93285.7762 -93285.7762 0.0000 -4102.6509 -4104.0217 369451.9076 -4102.6509 -4104.0217 LINE MINIMIZER BRACKET: DX 0.000596236 0.00119247 DU -0.388367 2.33074 DUDX -1440.66 269.26 3685.8 PRESSURE: 3487 -4213.5 -27.0785 -97.7638 -27.0785 -4370.94 6.9235 -97.7638 6.9235 -3723.51 GPRESSURE: 3487 -4212.15 -28.8254 -97.9958 -29.7818 -4372.49 5.71513 -99.5209 6.44741 -3728.18 ENERGY: 3487 3218.2633 4054.4925 5590.2508 12.9808 -111139.6840 4975.5955 0.0000 0.0000 0.0000 -93288.1011 0.0000 -93288.1011 -93288.1011 0.0000 -4102.6495 -4104.2694 369451.9076 -4102.6495 -4104.2694 LINE MINIMIZER BRACKET: DX 8.71922e-05 0.00119247 DU -0.00584046 2.33074 DUDX 19.2114 269.26 3685.8 PRESSURE: 3488 -4213.86 -27.519 -97.4447 -27.519 -4371.03 6.68129 -97.4447 6.68129 -3722.97 GPRESSURE: 3488 -4212.45 -29.2046 -97.716 -30.1534 -4372.69 5.59684 -99.2376 6.26911 -3727.65 ENERGY: 3488 3218.3616 4054.7473 5590.2436 12.9812 -111140.0885 4975.6479 0.0000 0.0000 0.0000 -93288.1069 0.0000 -93288.1069 -93288.1069 0.0000 -4102.6167 -4104.2635 369451.9076 -4102.6167 -4104.2635 LINE MINIMIZER REDUCING GRADIENT FROM 3395.67 TO 3.39567 PRESSURE: 3489 -4210.69 -26.7591 -99.0119 -26.7591 -4370.26 7.23321 -99.0119 7.23321 -3727.8 GPRESSURE: 3489 -4211.07 -28.2263 -99.6807 -28.5168 -4373.97 6.8087 -101.249 6.69191 -3732.37 ENERGY: 3489 3217.7099 4055.2717 5590.1950 12.9818 -111141.8357 4976.2115 0.0000 0.0000 0.0000 -93289.4659 0.0000 -93289.4659 -93289.4659 0.0000 -4102.9190 -4105.8035 369451.9076 -4102.9190 -4105.8035 PRESSURE: 3490 -4207.8 -26.0244 -100.56 -26.0244 -4369.81 7.82396 -100.56 7.82396 -3732.94 GPRESSURE: 3490 -4209.64 -27.2721 -101.617 -26.9029 -4375.25 8.07049 -103.234 7.15862 -3737.09 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3490 3217.6713 4056.0360 5590.1541 12.9910 -111143.5557 4976.8350 0.0000 0.0000 0.0000 -93289.8683 0.0000 -93289.8683 -93289.8683 0.0000 -4103.5177 -4107.3244 369451.9076 -4103.5177 -4107.3244 PRESSURE: 3491 -4203.15 -24.4699 -103.662 -24.4699 -4369.98 8.94226 -103.662 8.94226 -3744.29 GPRESSURE: 3491 -4206.97 -25.2791 -105.458 -23.5944 -4377.91 10.5634 -107.172 8.04836 -3746.66 ENERGY: 3491 3219.4343 4058.2844 5590.0954 13.0355 -111147.1072 4978.2609 0.0000 0.0000 0.0000 -93287.9967 0.0000 -93287.9967 -93287.9967 0.0000 -4105.8074 -4110.5107 369451.9076 -4105.8074 -4110.5107 LINE MINIMIZER BRACKET: DX 0.000531252 0.0010625 DU -0.402461 1.87163 DUDX -1666.65 62.5093 3520.77 PRESSURE: 3492 -4208.08 -26.0987 -100.401 -26.0987 -4369.86 7.75965 -100.401 7.75965 -3732.43 GPRESSURE: 3492 -4209.79 -27.3686 -101.419 -27.065 -4375.14 7.93836 -103.033 7.10646 -3736.64 ENERGY: 3492 3217.6476 4055.9488 5590.1578 12.9897 -111143.3973 4976.7700 0.0000 0.0000 0.0000 -93289.8835 0.0000 -93289.8835 -93289.8835 0.0000 -4103.4574 -4107.1861 369451.9076 -4103.4574 -4107.1861 LINE MINIMIZER BRACKET: DX 0.000478126 5.31252e-05 DU -0.417657 0.0151952 DUDX -1666.65 -110.45 62.5093 PRESSURE: 3493 -4208.04 -26.0838 -100.423 -26.0838 -4369.85 7.76914 -100.423 7.76914 -3732.5 GPRESSURE: 3493 -4209.77 -27.3505 -101.447 -27.0378 -4375.15 7.95771 -103.062 7.11404 -3736.69 ENERGY: 3493 3217.6505 4055.9608 5590.1573 12.9899 -111143.4162 4976.7790 0.0000 0.0000 0.0000 -93289.8788 0.0000 -93289.8788 -93289.8788 0.0000 -4103.4623 -4107.2018 369451.9076 -4103.4623 -4107.2018 LINE MINIMIZER BRACKET: DX 0.000478126 7.39978e-06 DU -0.417657 0.00474871 DUDX -1666.65 -110.45 -86.3592 PRESSURE: 3494 -4208.08 -26.0987 -100.401 -26.0987 -4369.86 7.75966 -100.401 7.75966 -3732.43 GPRESSURE: 3494 -4209.79 -27.3686 -101.419 -27.065 -4375.14 7.93837 -103.033 7.10646 -3736.64 ENERGY: 3494 3217.6476 4055.9488 5590.1578 12.9897 -111143.3973 4976.7700 0.0000 0.0000 0.0000 -93289.8835 0.0000 -93289.8835 -93289.8835 0.0000 -4103.4574 -4107.1861 369451.9076 -4103.4574 -4107.1861 LINE MINIMIZER REDUCING GRADIENT FROM 3261.91 TO 3.26191 PRESSURE: 3495 -4207.67 -28.9598 -99.1432 -28.9598 -4370.57 5.55912 -99.1432 5.55912 -3730.54 GPRESSURE: 3495 -4210.79 -29.4777 -100.028 -28.7091 -4376.66 6.73531 -100.782 5.64705 -3735.61 ENERGY: 3495 3216.9982 4055.4705 5590.1436 12.9462 -111144.1140 4977.3737 0.0000 0.0000 0.0000 -93291.1819 0.0000 -93291.1819 -93291.1819 0.0000 -4102.9246 -4107.6866 369451.9076 -4102.9246 -4107.6866 PRESSURE: 3496 -4207.6 -31.7993 -97.9392 -31.7993 -4371.66 3.36335 -97.9392 3.36335 -3729.06 GPRESSURE: 3496 -4211.87 -31.567 -98.6799 -30.3341 -4378.32 5.5421 -98.5721 4.19704 -3734.75 ENERGY: 3496 3216.9959 4055.2390 5590.1367 12.9073 -111144.9241 4978.0267 0.0000 0.0000 0.0000 -93291.6186 0.0000 -93291.6186 -93291.6186 0.0000 -4102.7749 -4108.3120 369451.9076 -4102.7749 -4108.3120 PRESSURE: 3497 -4208.34 -37.5762 -95.5583 -37.5762 -4374.73 -1.13209 -95.5583 -1.13209 -3726.93 GPRESSURE: 3497 -4214.12 -35.8452 -95.994 -33.6756 -4381.74 3.06423 -94.1575 1.20005 -3733.06 ENERGY: 3497 3218.9339 4055.5168 5590.1449 12.8434 -111146.5473 4979.4801 0.0000 0.0000 0.0000 -93289.6281 0.0000 -93289.6281 -93289.6281 0.0000 -4103.3329 -4109.6409 369451.9076 -4103.3329 -4109.6409 LINE MINIMIZER BRACKET: DX 0.000558404 0.00111681 DU -0.436748 1.99047 DUDX -1564.23 133.821 3531.96 PRESSURE: 3498 -4207.59 -31.5191 -98.0673 -31.5191 -4371.55 3.57788 -98.0673 3.57788 -3729.19 GPRESSURE: 3498 -4211.76 -31.3619 -98.8221 -30.1752 -4378.16 5.65562 -98.8004 4.33788 -3734.82 ENERGY: 3498 3216.9670 4055.2510 5590.1370 12.9110 -111144.8414 4977.9591 0.0000 0.0000 0.0000 -93291.6162 0.0000 -93291.6162 -93291.6162 0.0000 -4102.7753 -4108.2467 369451.9076 -4102.7753 -4108.2467 LINE MINIMIZER BRACKET: DX 5.58404e-05 0.00111681 DU -0.00243383 1.99047 DUDX -35.9732 133.821 3531.96 PRESSURE: 3499 -4207.59 -31.6914 -97.9857 -31.6914 -4371.63 3.44368 -97.9857 3.44368 -3729.11 GPRESSURE: 3499 -4211.82 -31.4874 -98.7321 -30.2723 -4378.27 5.58481 -98.6568 4.24933 -3734.78 ENERGY: 3499 3216.9843 4055.2432 5590.1368 12.9087 -111144.8936 4978.0011 0.0000 0.0000 0.0000 -93291.6195 0.0000 -93291.6195 -93291.6195 0.0000 -4102.7753 -4108.2882 369451.9076 -4102.7753 -4108.2882 LINE MINIMIZER BRACKET: DX 3.47797e-05 2.10607e-05 DU -0.00329545 0.000861621 DUDX -35.9732 69.7733 133.821 PRESSURE: 3500 -4207.59 -31.6552 -98.0027 -31.6552 -4371.61 3.47275 -98.0027 3.47275 -3729.13 GPRESSURE: 3500 -4211.8 -31.4609 -98.7509 -30.2521 -4378.25 5.60065 -98.6871 4.26869 -3734.79 TIMING: 3500 CPU: 39.5131, 0.0110048/step Wall: 39.5131, 0.0110049/step, 0.00152845 hours remaining, 3786.484375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3500 3216.9804 4055.2448 5590.1369 12.9091 -111144.8818 4977.9922 0.0000 0.0000 0.0000 -93291.6184 0.0000 -93291.6184 -93291.6184 0.0000 -4102.7745 -4108.2785 369451.9076 -4102.7745 -4108.2785 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3500 LINE MINIMIZER BRACKET: DX 7.37483e-06 2.10607e-05 DU -0.00110657 0.000861621 DUDX 47.3411 69.7733 133.821 WRITING COORDINATES TO DCD FILE AT STEP 3500 WRITING COORDINATES TO RESTART FILE AT STEP 3500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3501 -4207.59 -31.6914 -97.9857 -31.6914 -4371.63 3.44368 -97.9857 3.44368 -3729.11 GPRESSURE: 3501 -4211.82 -31.4874 -98.7321 -30.2723 -4378.27 5.58482 -98.6568 4.24933 -3734.78 ENERGY: 3501 3216.9843 4055.2432 5590.1368 12.9087 -111144.8936 4978.0011 0.0000 0.0000 0.0000 -93291.6195 0.0000 -93291.6195 -93291.6195 0.0000 -4102.7753 -4108.2882 369451.9076 -4102.7753 -4108.2882 LINE MINIMIZER REDUCING GRADIENT FROM 3220.99 TO 3.22099 PRESSURE: 3502 -4208.46 -32.4023 -98.1456 -32.4023 -4374.31 3.79319 -98.1456 3.79319 -3729.42 GPRESSURE: 3502 -4212.3 -32.5078 -99.5865 -30.7471 -4380.32 6.2485 -98.5189 5.10982 -3733.5 ENERGY: 3502 3216.9354 4054.2399 5590.1368 12.8811 -111145.6822 4978.5486 0.0000 0.0000 0.0000 -93292.9404 0.0000 -93292.9404 -93292.9404 0.0000 -4104.0643 -4108.7060 369451.9076 -4104.0643 -4108.7060 PRESSURE: 3503 -4209.6 -33.1105 -98.2998 -33.1105 -4377.33 4.13034 -98.2998 4.13034 -3729.98 GPRESSURE: 3503 -4212.79 -33.5249 -100.43 -31.2216 -4382.45 6.90139 -98.3707 5.96521 -3732.23 ENERGY: 3503 3217.4169 4053.4518 5590.1436 12.8563 -111146.4887 4979.1424 0.0000 0.0000 0.0000 -93293.4778 0.0000 -93293.4778 -93293.4778 0.0000 -4105.6344 -4109.1594 369451.9076 -4105.6344 -4109.1594 PRESSURE: 3504 -4212.39 -34.4407 -98.628 -34.4407 -4384.03 4.79663 -98.628 4.79663 -3731.89 GPRESSURE: 3504 -4213.57 -35.4716 -102.115 -32.0803 -4386.64 8.20984 -98.0727 7.67601 -3729.77 ENERGY: 3504 3219.9722 4052.5208 5590.1775 12.8151 -111147.9813 4980.4689 0.0000 0.0000 0.0000 -93292.0268 0.0000 -93292.0268 -93292.0268 0.0000 -4109.4363 -4109.9951 369451.9076 -4109.4363 -4109.9951 LINE MINIMIZER BRACKET: DX 0.000524364 0.00104873 DU -0.537405 1.45097 DUDX -1698.59 -175.974 2870.7 PRESSURE: 3505 -4209.8 -33.2322 -98.3299 -33.2322 -4377.91 4.20076 -98.3299 4.20076 -3730.08 GPRESSURE: 3505 -4212.83 -33.7088 -100.596 -31.2954 -4382.83 7.03444 -98.3384 6.13968 -3731.94 ENERGY: 3505 3217.5768 4053.3200 5590.1457 12.8516 -111146.6025 4979.2667 0.0000 0.0000 0.0000 -93293.4416 0.0000 -93293.4416 -93293.4416 0.0000 -4105.9303 -4109.2028 369451.9076 -4105.9303 -4109.2028 LINE MINIMIZER BRACKET: DX 0.000524364 0.000104873 DU -0.537405 0.0361989 DUDX -1698.59 -175.974 128.648 PRESSURE: 3506 -4209.64 -33.1338 -98.3004 -33.1338 -4377.43 4.1361 -98.3004 4.1361 -3729.99 GPRESSURE: 3506 -4212.8 -33.5591 -100.454 -31.2371 -4382.52 6.91747 -98.3607 5.9884 -3732.19 ENERGY: 3506 3217.4424 4053.4289 5590.1439 12.8555 -111146.5102 4979.1633 0.0000 0.0000 0.0000 -93293.4762 0.0000 -93293.4762 -93293.4762 0.0000 -4105.6861 -4109.1691 369451.9076 -4105.6861 -4109.1691 LINE MINIMIZER BRACKET: DX 0.000524364 1.77062e-05 DU -0.537405 0.00158874 DUDX -1698.59 -175.974 -124.544 PRESSURE: 3507 -4209.6 -33.1105 -98.2998 -33.1105 -4377.33 4.13034 -98.2998 4.13034 -3729.98 GPRESSURE: 3507 -4212.79 -33.5248 -100.43 -31.2216 -4382.45 6.90139 -98.3707 5.96521 -3732.23 ENERGY: 3507 3217.4169 4053.4518 5590.1436 12.8563 -111146.4887 4979.1424 0.0000 0.0000 0.0000 -93293.4778 0.0000 -93293.4778 -93293.4778 0.0000 -4105.6344 -4109.1594 369451.9076 -4105.6344 -4109.1594 LINE MINIMIZER REDUCING GRADIENT FROM 2660.94 TO 2.66094 PRESSURE: 3508 -4210.96 -32.1861 -97.5796 -32.1861 -4378.53 3.83039 -97.5796 3.83039 -3734.84 GPRESSURE: 3508 -4211.95 -32.317 -100.066 -29.7087 -4380.48 6.86828 -97.9654 4.96152 -3733.83 ENERGY: 3508 3218.2299 4052.2812 5590.1344 12.8474 -111147.7628 4979.6416 0.0000 0.0000 0.0000 -93294.6283 0.0000 -93294.6283 -93294.6283 0.0000 -4108.1122 -4108.7549 369451.9076 -4108.1122 -4108.7549 PRESSURE: 3509 -4212.53 -31.2649 -96.8434 -31.2649 -4380.07 3.47919 -96.8434 3.47919 -3740.06 GPRESSURE: 3509 -4211.14 -31.1084 -99.6827 -28.1956 -4378.65 6.78273 -97.5428 3.90393 -3735.59 ENERGY: 3509 3219.4523 4051.2884 5590.1315 12.8444 -111149.1267 4980.1757 0.0000 0.0000 0.0000 -93295.2343 0.0000 -93295.2343 -93295.2343 0.0000 -4110.8853 -4108.4587 369451.9076 -4110.8853 -4108.4587 PRESSURE: 3510 -4216.34 -29.3614 -95.4161 -29.3614 -4383.63 2.82013 -95.4161 2.82013 -3751.02 GPRESSURE: 3510 -4209.61 -28.6307 -98.9598 -25.1165 -4374.94 6.64309 -96.7313 1.81485 -3739.06 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3510 3223.1248 4049.8358 5590.1450 12.8562 -111151.8192 4981.3491 0.0000 0.0000 0.0000 -93294.5081 0.0000 -93294.5081 -93294.5081 0.0000 -4116.9982 -4107.8711 369451.9076 -4116.9982 -4107.8711 LINE MINIMIZER BRACKET: DX 0.000574193 0.00114839 DU -0.606015 0.726208 DUDX -1556.3 -451.824 1756.89 PRESSURE: 3511 -4213.29 -30.8636 -96.5522 -30.8636 -4380.81 3.35047 -96.5522 3.35047 -3742.3 GPRESSURE: 3511 -4210.84 -30.5882 -99.5361 -27.5483 -4377.94 6.76515 -97.3811 3.47595 -3736.33 ENERGY: 3511 3220.0825 4050.9271 5590.1322 12.8449 -111149.7259 4980.4086 0.0000 0.0000 0.0000 -93295.3305 0.0000 -93295.3305 -93295.3305 0.0000 -4112.1327 -4108.3723 369451.9076 -4112.1327 -4108.3723 LINE MINIMIZER BRACKET: DX 0.000239287 0.000909099 DU -0.0961548 0.822363 DUDX -451.824 8.39648 1756.89 PRESSURE: 3512 -4213.22 -30.9034 -96.5825 -30.9034 -4380.73 3.36243 -96.5825 3.36243 -3742.08 GPRESSURE: 3512 -4210.88 -30.6397 -99.5519 -27.6133 -4378.01 6.76663 -97.3985 3.5181 -3736.27 ENERGY: 3512 3220.0162 4050.9619 5590.1321 12.8448 -111149.6714 4980.3851 0.0000 0.0000 0.0000 -93295.3312 0.0000 -93295.3312 -93295.3312 0.0000 -4112.0120 -4108.3864 369451.9076 -4112.0120 -4108.3864 LINE MINIMIZER BRACKET: DX 0.000215358 2.39287e-05 DU -0.0968381 0.000683302 DUDX -451.824 -37.6165 8.39648 PRESSURE: 3513 -4213.24 -30.8909 -96.5738 -30.8909 -4380.76 3.3548 -96.5738 3.3548 -3742.14 GPRESSURE: 3513 -4210.87 -30.6237 -99.5473 -27.5936 -4377.99 6.76177 -97.3937 3.50184 -3736.29 ENERGY: 3513 3220.0350 4050.9520 5590.1322 12.8449 -111149.6874 4980.3918 0.0000 0.0000 0.0000 -93295.3316 0.0000 -93295.3316 -93295.3316 0.0000 -4112.0467 -4108.3828 369451.9076 -4112.0467 -4108.3828 LINE MINIMIZER BRACKET: DX 6.80128e-06 1.71274e-05 DU -0.000413728 0.00109703 DUDX -37.6165 -24.5385 8.39648 PRESSURE: 3514 -4213.25 -30.889 -96.5706 -30.889 -4380.76 3.3544 -96.5706 3.3544 -3742.16 GPRESSURE: 3514 -4210.87 -30.6207 -99.5455 -27.5891 -4377.99 6.76244 -97.3918 3.49849 -3736.29 ENERGY: 3514 3220.0415 4050.9485 5590.1322 12.8449 -111149.6935 4980.3941 0.0000 0.0000 0.0000 -93295.3322 0.0000 -93295.3322 -93295.3322 0.0000 -4112.0594 -4108.3820 369451.9076 -4112.0594 -4108.3820 LINE MINIMIZER BRACKET: DX 2.37206e-06 1.47553e-05 DU -0.000624355 0.00172139 DUDX -24.5385 -19.984 8.39648 PRESSURE: 3515 -4213.25 -30.8865 -96.5692 -30.8865 -4380.77 3.35216 -96.5692 3.35216 -3742.18 GPRESSURE: 3515 -4210.87 -30.6176 -99.5449 -27.5852 -4377.98 6.761 -97.3912 3.49428 -3736.3 ENERGY: 3515 3220.0456 4050.9464 5590.1322 12.8449 -111149.6976 4980.3956 0.0000 0.0000 0.0000 -93295.3329 0.0000 -93295.3329 -93295.3329 0.0000 -4112.0676 -4108.3820 369451.9076 -4112.0676 -4108.3820 LINE MINIMIZER BRACKET: DX 1.47553e-06 1.32798e-05 DU -0.00069264 0.00241403 DUDX -19.984 -17.1472 8.39648 PRESSURE: 3516 -4213.26 -30.8839 -96.5658 -30.8839 -4380.77 3.35177 -96.5658 3.35177 -3742.19 GPRESSURE: 3516 -4210.86 -30.6144 -99.5425 -27.5812 -4377.98 6.76119 -97.3886 3.49213 -3736.3 ENERGY: 3516 3220.0493 4050.9445 5590.1322 12.8449 -111149.6995 4980.3969 0.0000 0.0000 0.0000 -93295.3318 0.0000 -93295.3318 -93295.3318 0.0000 -4112.0732 -4108.3801 369451.9076 -4112.0732 -4108.3801 LINE MINIMIZER BRACKET: DX 1.47553e-06 1.32798e-06 DU -0.00069264 0.00113318 DUDX -19.984 -17.1472 -14.5959 PRESSURE: 3517 -4213.25 -30.8865 -96.5692 -30.8865 -4380.77 3.35216 -96.5692 3.35216 -3742.18 GPRESSURE: 3517 -4210.87 -30.6176 -99.5449 -27.5852 -4377.98 6.761 -97.3911 3.49428 -3736.3 ENERGY: 3517 3220.0456 4050.9464 5590.1322 12.8449 -111149.6976 4980.3956 0.0000 0.0000 0.0000 -93295.3329 0.0000 -93295.3329 -93295.3329 0.0000 -4112.0676 -4108.3820 369451.9076 -4112.0676 -4108.3820 LINE MINIMIZER REDUCING GRADIENT FROM 3230.18 TO 3.23018 PRESSURE: 3518 -4214.5 -31.8083 -96.594 -31.8083 -4380.02 3.16179 -96.594 3.16179 -3739.79 GPRESSURE: 3518 -4210.37 -30.8928 -98.8321 -28.2158 -4374.52 5.91181 -96.4813 2.4642 -3732.47 ENERGY: 3518 3220.3960 4049.9849 5590.1225 12.8467 -111150.7946 4980.9127 0.0000 0.0000 0.0000 -93296.5318 0.0000 -93296.5318 -93296.5318 0.0000 -4111.4376 -4105.7881 369451.9076 -4111.4376 -4105.7881 PRESSURE: 3519 -4215.99 -32.6902 -96.6119 -32.6902 -4379.57 3.00468 -96.6119 3.00468 -3737.76 GPRESSURE: 3519 -4209.91 -31.1298 -98.1033 -28.8062 -4371.14 5.09594 -95.5576 1.46889 -3728.81 ENERGY: 3519 3221.1848 4049.2061 5590.1200 12.8556 -111151.9558 4981.4683 0.0000 0.0000 0.0000 -93297.1209 0.0000 -93297.1209 -93297.1209 0.0000 -4111.1066 -4103.2841 369451.9076 -4111.1066 -4103.2841 PRESSURE: 3520 -4219.6 -34.4858 -96.7426 -34.4858 -4379.49 2.62902 -96.7426 2.62902 -3734.38 GPRESSURE: 3520 -4208.98 -31.6388 -96.7191 -30.0142 -4364.56 3.39691 -93.7686 -0.599139 -3721.51 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3520 3224.0787 4048.1963 5590.1363 12.8948 -111154.2977 4982.6956 0.0000 0.0000 0.0000 -93296.2961 0.0000 -93296.2961 -93296.2961 0.0000 -4111.1602 -4098.3506 369451.9076 -4111.1602 -4098.3506 LINE MINIMIZER BRACKET: DX 0.000485429 0.000970859 DU -0.589151 0.824894 DUDX -1840.63 -450.418 2331.64 PRESSURE: 3521 -4216.57 -33.0001 -96.6209 -33.0001 -4379.49 2.9485 -96.6209 2.9485 -3737.12 GPRESSURE: 3521 -4209.77 -31.2183 -97.8526 -29.0145 -4369.99 4.80873 -95.2382 1.12101 -3727.55 ENERGY: 3521 3221.5604 4048.9788 5590.1208 12.8604 -111152.3726 4981.6698 0.0000 0.0000 0.0000 -93297.1824 0.0000 -93297.1824 -93297.1824 0.0000 -4111.0613 -4102.4356 369451.9076 -4111.0613 -4102.4356 LINE MINIMIZER BRACKET: DX 0.00016818 0.000802679 DU -0.061451 0.886345 DUDX -450.418 31.4 2331.64 PRESSURE: 3522 -4216.51 -32.9681 -96.6264 -32.9681 -4379.5 2.96232 -96.6264 2.96232 -3737.18 GPRESSURE: 3522 -4209.78 -31.2088 -97.8838 -28.9933 -4370.11 4.84527 -95.2766 1.16393 -3727.67 ENERGY: 3522 3221.5205 4049.0006 5590.1207 12.8599 -111152.3295 4981.6494 0.0000 0.0000 0.0000 -93297.1785 0.0000 -93297.1785 -93297.1785 0.0000 -4111.0631 -4102.5187 369451.9076 -4111.0631 -4102.5187 LINE MINIMIZER BRACKET: DX 1.6818e-05 0.000802679 DU -0.0038895 0.886345 DUDX -16.7851 31.4 2331.64 PRESSURE: 3523 -4216.57 -32.9969 -96.6207 -32.9969 -4379.49 2.94915 -96.6207 2.94915 -3737.13 GPRESSURE: 3523 -4209.77 -31.2173 -97.8551 -29.0123 -4370 4.81168 -95.2414 1.1246 -3727.56 ENERGY: 3523 3221.5564 4048.9810 5590.1208 12.8603 -111152.3687 4981.6678 0.0000 0.0000 0.0000 -93297.1825 0.0000 -93297.1825 -93297.1825 0.0000 -4111.0619 -4102.4444 369451.9076 -4111.0619 -4102.4444 LINE MINIMIZER BRACKET: DX 1.51362e-05 1.6818e-06 DU -0.00398107 9.15669e-05 DUDX -16.7851 26.5824 31.4 PRESSURE: 3524 -4216.56 -32.9943 -96.6215 -32.9943 -4379.49 2.95201 -96.6215 2.95201 -3737.13 GPRESSURE: 3524 -4209.77 -31.2169 -97.8583 -29.0108 -4370.01 4.8166 -95.2452 1.13033 -3727.57 ENERGY: 3524 3221.5528 4048.9829 5590.1208 12.8603 -111152.3635 4981.6659 0.0000 0.0000 0.0000 -93297.1808 0.0000 -93297.1808 -93297.1808 0.0000 -4111.0606 -4102.4502 369451.9076 -4111.0606 -4102.4502 LINE MINIMIZER BRACKET: DX 1.51362e-06 1.6818e-06 DU -0.00172762 9.15669e-05 DUDX 22.257 26.5824 31.4 PRESSURE: 3525 -4216.57 -32.9969 -96.6207 -32.9969 -4379.49 2.94914 -96.6207 2.94914 -3737.13 GPRESSURE: 3525 -4209.77 -31.2173 -97.8551 -29.0123 -4370 4.81167 -95.2414 1.1246 -3727.56 ENERGY: 3525 3221.5564 4048.9810 5590.1208 12.8603 -111152.3687 4981.6678 0.0000 0.0000 0.0000 -93297.1825 0.0000 -93297.1825 -93297.1825 0.0000 -4111.0619 -4102.4444 369451.9076 -4111.0619 -4102.4444 LINE MINIMIZER REDUCING GRADIENT FROM 3202.16 TO 3.20216 PRESSURE: 3526 -4212.47 -31.9211 -98.8391 -31.9211 -4380.53 4.16111 -98.8391 4.16111 -3737.74 GPRESSURE: 3526 -4206.29 -30.6357 -99.8276 -28.5936 -4372.17 5.50937 -97.2091 1.92755 -3729.47 ENERGY: 3526 3221.1873 4048.2389 5590.1234 12.8965 -111153.1351 4982.3269 0.0000 0.0000 0.0000 -93298.3622 0.0000 -93298.3622 -93298.3622 0.0000 -4110.2491 -4102.6464 369451.9076 -4110.2491 -4102.6464 PRESSURE: 3527 -4208.61 -30.9039 -101.035 -30.9039 -4381.79 5.38871 -101.035 5.38871 -3738.61 GPRESSURE: 3527 -4202.84 -30.1064 -101.767 -28.2318 -4374.35 6.22326 -99.1441 2.75526 -3731.43 ENERGY: 3527 3221.3410 4047.6703 5590.1306 12.9350 -111153.8907 4983.0215 0.0000 0.0000 0.0000 -93298.7923 0.0000 -93298.7923 -93298.7923 0.0000 -4109.6687 -4102.8700 369451.9076 -4109.6687 -4102.8700 PRESSURE: 3528 -4201.58 -28.8844 -105.492 -28.8844 -4385.02 7.77828 -105.492 7.77828 -3741.11 GPRESSURE: 3528 -4195.96 -29.0633 -105.69 -27.5189 -4378.79 7.58164 -103.046 4.34352 -3735.48 ENERGY: 3528 3223.2175 4047.0538 5590.1591 13.0192 -111155.4018 4984.5188 0.0000 0.0000 0.0000 -93297.4335 0.0000 -93297.4335 -93297.4335 0.0000 -4109.2372 -4103.4104 369451.9076 -4109.2372 -4103.4104 LINE MINIMIZER BRACKET: DX 0.000478104 0.000956208 DU -0.430062 1.35883 DUDX -1656.16 -109.687 2986.65 PRESSURE: 3529 -4207.91 -30.7016 -101.491 -30.7016 -4382.08 5.61226 -101.491 5.61226 -3738.83 GPRESSURE: 3529 -4202.19 -30.0045 -102.172 -28.1616 -4374.8 6.34348 -99.5471 2.89908 -3731.84 ENERGY: 3529 3221.4345 4047.5774 5590.1326 12.9430 -111154.0655 4983.1648 0.0000 0.0000 0.0000 -93298.8133 0.0000 -93298.8133 -93298.8133 0.0000 -4109.6066 -4102.9434 369451.9076 -4109.6066 -4102.9434 LINE MINIMIZER BRACKET: DX 9.56208e-05 0.000860587 DU -0.0209941 1.37982 DUDX -109.687 199.81 2986.65 PRESSURE: 3530 -4208.09 -30.7543 -101.389 -30.7543 -4382.02 5.55983 -101.389 5.55983 -3738.78 GPRESSURE: 3530 -4202.36 -30.0333 -102.081 -28.1828 -4374.7 6.31512 -99.4579 2.86537 -3731.75 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3530 3221.4103 4047.5989 5590.1321 12.9411 -111154.0328 4983.1305 0.0000 0.0000 0.0000 -93298.8199 0.0000 -93298.8199 -93298.8199 0.0000 -4109.6298 -4102.9352 369451.9076 -4109.6298 -4102.9352 LINE MINIMIZER BRACKET: DX 7.28412e-05 2.27796e-05 DU -0.0275918 0.00659774 DUDX -109.687 126.093 199.81 PRESSURE: 3531 -4208.15 -30.7685 -101.341 -30.7685 -4381.99 5.54361 -101.341 5.54361 -3738.76 GPRESSURE: 3531 -4202.42 -30.0381 -102.038 -28.1843 -4374.65 6.30878 -99.4153 2.85681 -3731.71 ENERGY: 3531 3221.4010 4047.6076 5590.1319 12.9403 -111154.0168 4983.1169 0.0000 0.0000 0.0000 -93298.8191 0.0000 -93298.8191 -93298.8191 0.0000 -4109.6362 -4102.9287 369451.9076 -4109.6362 -4102.9287 LINE MINIMIZER BRACKET: DX 9.09585e-06 2.27796e-05 DU -0.000749186 0.00659774 DUDX 96.6299 126.093 199.81 PRESSURE: 3532 -4208.09 -30.7543 -101.389 -30.7543 -4382.02 5.55984 -101.389 5.55984 -3738.78 GPRESSURE: 3532 -4202.36 -30.0333 -102.081 -28.1828 -4374.7 6.31513 -99.4579 2.86536 -3731.75 ENERGY: 3532 3221.4103 4047.5989 5590.1321 12.9411 -111154.0328 4983.1305 0.0000 0.0000 0.0000 -93298.8199 0.0000 -93298.8199 -93298.8199 0.0000 -4109.6298 -4102.9352 369451.9076 -4109.6298 -4102.9352 LINE MINIMIZER REDUCING GRADIENT FROM 3435.8 TO 3.4358 PRESSURE: 3533 -4207.9 -30.2525 -100.185 -30.2525 -4378.72 5.74023 -100.185 5.74023 -3734.47 GPRESSURE: 3533 -4205.01 -30.6628 -102.078 -28.8236 -4375.08 6.48303 -99.623 2.79131 -3731.85 ENERGY: 3533 3220.8980 4047.3596 5590.0947 12.9365 -111155.0921 4983.7320 0.0000 0.0000 0.0000 -93300.0713 0.0000 -93300.0713 -93300.0713 0.0000 -4107.0312 -4103.9794 369451.9076 -4107.0312 -4103.9794 PRESSURE: 3534 -4207.97 -29.7098 -98.9529 -29.7098 -4375.7 5.89556 -98.9529 5.89556 -3730.37 GPRESSURE: 3534 -4207.69 -31.2516 -102.044 -29.4206 -4375.51 6.62851 -99.7614 2.69618 -3731.95 ENERGY: 3534 3220.7212 4047.2622 5590.0615 12.9347 -111156.1688 4984.3683 0.0000 0.0000 0.0000 -93300.8209 0.0000 -93300.8209 -93300.8209 0.0000 -4104.6785 -4105.0506 369451.9076 -4104.6785 -4105.0506 PRESSURE: 3535 -4208.85 -28.6025 -96.4627 -28.6025 -4370.4 6.22962 -96.4627 6.22962 -3722.94 GPRESSURE: 3535 -4213.14 -32.4073 -101.936 -30.5911 -4376.49 6.95998 -99.9922 2.5412 -3732.24 ENERGY: 3535 3221.3740 4047.4928 5590.0081 12.9398 -111158.3912 4985.7471 0.0000 0.0000 0.0000 -93300.8292 0.0000 -93300.8292 -93300.8292 0.0000 -4100.7267 -4107.2909 369451.9076 -4100.7267 -4107.2909 PRESSURE: 3536 -4213.25 -26.399 -91.4867 -26.399 -4362.36 6.72082 -91.4867 6.72082 -3710.78 GPRESSURE: 3536 -4224.04 -34.7428 -101.656 -32.9405 -4378.45 7.48893 -100.392 2.10395 -3732.89 ENERGY: 3536 3226.7083 4049.6553 5589.9532 12.9842 -111162.7696 4988.9448 0.0000 0.0000 0.0000 -93294.5239 0.0000 -93294.5239 -93294.5239 0.0000 -4095.4626 -4111.7937 369451.9076 -4095.4626 -4111.7937 LINE MINIMIZER BRACKET: DX 0.000889222 0.00177844 DU -0.00837657 6.30531 DUDX -1105.94 1226.89 5907.01 PRESSURE: 3537 -4208.33 -29.1696 -97.7121 -29.1696 -4372.92 6.04476 -97.7121 6.04476 -3726.49 GPRESSURE: 3537 -4210.47 -31.8495 -102.006 -30.0293 -4376.01 6.77516 -99.8937 2.59715 -3732.07 ENERGY: 3537 3220.8823 4047.3075 5590.0325 12.9358 -111157.2931 4985.0451 0.0000 0.0000 0.0000 -93301.0899 0.0000 -93301.0899 -93301.0899 0.0000 -4102.5792 -4106.1796 369451.9076 -4102.5792 -4106.1796 LINE MINIMIZER BRACKET: DX 0.000447999 0.000441223 DU -0.269006 0.260629 DUDX -1105.94 68.7878 1226.89 PRESSURE: 3538 -4208.29 -29.2175 -97.8331 -29.2175 -4373.17 6.02925 -97.8331 6.02925 -3726.87 GPRESSURE: 3538 -4210.19 -31.7837 -102.008 -29.9626 -4375.94 6.7614 -99.8777 2.60699 -3732.06 ENERGY: 3538 3220.8509 4047.2965 5590.0352 12.9356 -111157.1788 4984.9758 0.0000 0.0000 0.0000 -93301.0849 0.0000 -93301.0849 -93301.0849 0.0000 -4102.7768 -4106.0637 369451.9076 -4102.7768 -4106.0637 LINE MINIMIZER BRACKET: DX 4.47999e-05 0.000441223 DU -0.0049877 0.260629 DUDX -48.7115 68.7878 1226.89 PRESSURE: 3539 -4208.32 -29.1777 -97.7379 -29.1777 -4372.96 6.0351 -97.7379 6.0351 -3726.56 GPRESSURE: 3539 -4210.41 -31.8359 -102.009 -30.0156 -4375.99 6.76605 -99.8936 2.59213 -3732.07 ENERGY: 3539 3220.8761 4047.3053 5590.0330 12.9358 -111157.2677 4985.0319 0.0000 0.0000 0.0000 -93301.0857 0.0000 -93301.0857 -93301.0857 0.0000 -4102.6129 -4106.1535 369451.9076 -4102.6129 -4106.1535 LINE MINIMIZER BRACKET: DX 8.55449e-06 0.000441223 DU -0.0041368 0.260629 DUDX 46.3579 68.7878 1226.89 PRESSURE: 3540 -4208.33 -29.1696 -97.7121 -29.1696 -4372.92 6.04476 -97.7121 6.04476 -3726.49 GPRESSURE: 3540 -4210.47 -31.8495 -102.006 -30.0293 -4376.01 6.77516 -99.8937 2.59715 -3732.07 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3540 3220.8823 4047.3075 5590.0325 12.9358 -111157.2931 4985.0451 0.0000 0.0000 0.0000 -93301.0899 0.0000 -93301.0899 -93301.0899 0.0000 -4102.5792 -4106.1796 369451.9076 -4102.5792 -4106.1796 LINE MINIMIZER REDUCING GRADIENT FROM 3864.67 TO 3.86467 PRESSURE: 3541 -4206.23 -27.6092 -99.2032 -27.6092 -4372.64 7.10537 -99.2032 7.10537 -3727.62 GPRESSURE: 3541 -4209.7 -30.9272 -102.795 -28.6517 -4375.59 7.52105 -100.976 3.91489 -3731.95 ENERGY: 3541 3220.4638 4048.9752 5589.9476 12.9191 -111161.7471 4986.3896 0.0000 0.0000 0.0000 -93303.0519 0.0000 -93303.0519 -93303.0519 0.0000 -4102.1670 -4105.7473 369451.9076 -4102.1670 -4105.7473 PRESSURE: 3542 -4205.24 -26.0216 -100.717 -26.0216 -4373.39 8.05665 -100.717 8.05665 -3729.87 GPRESSURE: 3542 -4209.07 -29.9811 -103.57 -27.2565 -4375.24 8.17243 -102.058 5.13468 -3732 ENERGY: 3542 3221.7917 4051.2431 5589.8862 12.9223 -111166.2618 4987.8777 0.0000 0.0000 0.0000 -93302.5407 0.0000 -93302.5407 -93302.5407 0.0000 -4102.8347 -4105.4350 369451.9076 -4102.8347 -4105.4350 LINE MINIMIZER BRACKET: DX 0.000834107 0.000834107 DU -1.96202 0.511152 DUDX -3864.67 -844.015 2180.17 PRESSURE: 3543 -4205.82 -27.1687 -99.6187 -27.1687 -4372.76 7.37323 -99.6187 7.37323 -3728.19 GPRESSURE: 3543 -4209.49 -30.6743 -102.999 -28.2672 -4375.48 7.70177 -101.27 4.25954 -3731.98 ENERGY: 3543 3220.6689 4049.5704 5589.9274 12.9180 -111163.0531 4986.8056 0.0000 0.0000 0.0000 -93303.1629 0.0000 -93303.1629 -93303.1629 0.0000 -4102.2542 -4105.6494 369451.9076 -4102.2542 -4105.6494 LINE MINIMIZER BRACKET: DX 0.00024162 0.000592486 DU -0.111003 0.622154 DUDX -844.015 31.5671 2180.17 PRESSURE: 3544 -4205.86 -27.2137 -99.5829 -27.2137 -4372.73 7.3612 -99.5829 7.3612 -3728.14 GPRESSURE: 3544 -4209.51 -30.7002 -102.984 -28.3078 -4375.48 7.69781 -101.247 4.24036 -3731.99 ENERGY: 3544 3220.6418 4049.5086 5589.9293 12.9180 -111162.9225 4986.7635 0.0000 0.0000 0.0000 -93303.1614 0.0000 -93303.1614 -93303.1614 0.0000 -4102.2417 -4105.6587 369451.9076 -4102.2417 -4105.6587 LINE MINIMIZER BRACKET: DX 2.4162e-05 0.000592486 DU -0.00152651 0.622154 DUDX -55.9877 31.5671 2180.17 PRESSURE: 3545 -4205.82 -27.1719 -99.6143 -27.1719 -4372.74 7.37095 -99.6143 7.37095 -3728.18 GPRESSURE: 3545 -4209.49 -30.6739 -102.998 -28.2695 -4375.47 7.70057 -101.268 4.25606 -3731.98 ENERGY: 3545 3220.6643 4049.5601 5589.9277 12.9180 -111163.0267 4986.7986 0.0000 0.0000 0.0000 -93303.1582 0.0000 -93303.1582 -93303.1582 0.0000 -4102.2472 -4105.6462 369451.9076 -4102.2472 -4105.6462 LINE MINIMIZER BRACKET: DX 4.02514e-06 0.000592486 DU -0.00471582 0.622154 DUDX 16.9889 31.5671 2180.17 PRESSURE: 3546 -4205.82 -27.1687 -99.6187 -27.1687 -4372.76 7.37323 -99.6187 7.37323 -3728.19 GPRESSURE: 3546 -4209.49 -30.6743 -102.999 -28.2672 -4375.48 7.70179 -101.27 4.25955 -3731.98 ENERGY: 3546 3220.6689 4049.5704 5589.9274 12.9180 -111163.0531 4986.8056 0.0000 0.0000 0.0000 -93303.1629 0.0000 -93303.1629 -93303.1629 0.0000 -4102.2542 -4105.6494 369451.9076 -4102.2542 -4105.6494 LINE MINIMIZER REDUCING GRADIENT FROM 3640.81 TO 3.64081 PRESSURE: 3547 -4206.83 -27.1743 -100.936 -27.1743 -4374.54 6.43234 -100.936 6.43234 -3733.28 GPRESSURE: 3547 -4207.24 -30.6096 -102.034 -27.9432 -4373.92 6.92016 -100.737 4.17541 -3731.84 ENERGY: 3547 3220.4010 4050.7730 5589.9135 12.9186 -111165.8092 4987.4182 0.0000 0.0000 0.0000 -93304.3850 0.0000 -93304.3850 -93304.3850 0.0000 -4104.8838 -4104.3351 369451.9076 -4104.8838 -4104.3351 PRESSURE: 3548 -4208.03 -27.1244 -102.268 -27.1244 -4376.62 5.47272 -102.268 5.47272 -3738.66 GPRESSURE: 3548 -4204.96 -30.4887 -101.082 -27.5623 -4372.45 6.12324 -100.213 4.07311 -3731.77 ENERGY: 3548 3220.6143 4052.1390 5589.9050 12.9238 -111168.5709 4988.0618 0.0000 0.0000 0.0000 -93304.9270 0.0000 -93304.9270 -93304.9270 0.0000 -4107.7682 -4103.0587 369451.9076 -4107.7682 -4103.0587 PRESSURE: 3549 -4211.08 -27.1135 -104.973 -27.1135 -4381.45 3.51942 -104.973 3.51942 -3750.17 GPRESSURE: 3549 -4200.39 -30.3463 -99.2018 -26.8915 -4369.55 4.50278 -99.1837 3.85354 -3731.7 ENERGY: 3549 3222.4854 4055.3614 5589.9042 12.9478 -111174.0507 4989.4447 0.0000 0.0000 0.0000 -93303.9072 0.0000 -93303.9072 -93303.9072 0.0000 -4114.2355 -4100.5475 369451.9076 -4114.2355 -4100.5475 LINE MINIMIZER BRACKET: DX 0.000424653 0.000849307 DU -0.541988 1.01978 DUDX -2035.59 -429.044 2789.25 PRESSURE: 3550 -4208.38 -27.1153 -102.628 -27.1153 -4377.2 5.22313 -102.628 5.22313 -3740.11 GPRESSURE: 3550 -4204.37 -30.4622 -100.841 -27.4661 -4372.06 5.91618 -100.084 4.05119 -3731.75 TIMING: 3550 CPU: 40.0781, 0.0112993/step Wall: 40.0781, 0.0112993/step, 0.00141242 hours remaining, 3786.484375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3550 3220.7505 4052.5258 5589.9036 12.9259 -111169.2960 4988.2365 0.0000 0.0000 0.0000 -93304.9536 0.0000 -93304.9536 -93304.9536 0.0000 -4108.5668 -4102.7253 369451.9076 -4108.5668 -4102.7253 LINE MINIMIZER BRACKET: DX 0.000111792 0.000737515 DU -0.0265952 1.04638 DUDX -429.044 -5.80798 2789.25 PRESSURE: 3551 -4208.64 -27.105 -102.859 -27.105 -4377.6 5.043 -102.859 5.043 -3741.09 GPRESSURE: 3551 -4203.99 -30.4406 -100.674 -27.3992 -4371.8 5.76372 -99.9902 4.02156 -3731.74 ENERGY: 3551 3220.8587 4052.7872 5589.9030 12.9275 -111169.7800 4988.3529 0.0000 0.0000 0.0000 -93304.9508 0.0000 -93304.9508 -93304.9508 0.0000 -4109.1092 -4102.5124 369451.9076 -4109.1092 -4102.5124 LINE MINIMIZER BRACKET: DX 0.000111792 7.37515e-05 DU -0.0265952 0.00275457 DUDX -429.044 -5.80798 273.486 PRESSURE: 3552 -4208.41 -27.112 -102.648 -27.112 -4377.24 5.20859 -102.648 5.20859 -3740.21 GPRESSURE: 3552 -4204.33 -30.458 -100.821 -27.4572 -4372.03 5.90458 -100.071 4.05181 -3731.75 ENERGY: 3552 3220.7607 4052.5518 5589.9036 12.9260 -111169.3447 4988.2481 0.0000 0.0000 0.0000 -93304.9546 0.0000 -93304.9546 -93304.9546 0.0000 -4108.6212 -4102.7047 369451.9076 -4108.6212 -4102.7047 LINE MINIMIZER BRACKET: DX 7.37515e-06 6.63763e-05 DU -0.000999661 0.00375423 DUDX -5.80798 22.115 273.486 PRESSURE: 3553 -4208.41 -27.1122 -102.647 -27.1122 -4377.24 5.20984 -102.647 5.20984 -3740.2 GPRESSURE: 3553 -4204.34 -30.4583 -100.824 -27.458 -4372.04 5.90555 -100.073 4.05153 -3731.75 ENERGY: 3553 3220.7597 4052.5492 5589.9036 12.9260 -111169.3406 4988.2469 0.0000 0.0000 0.0000 -93304.9552 0.0000 -93304.9552 -93304.9552 0.0000 -4108.6165 -4102.7075 369451.9076 -4108.6165 -4102.7075 LINE MINIMIZER BRACKET: DX 6.63763e-06 7.37515e-07 DU -0.00164881 0.000649147 DUDX -5.80798 19.3214 22.115 PRESSURE: 3554 -4208.41 -27.1132 -102.645 -27.1132 -4377.24 5.21083 -102.645 5.21083 -3740.19 GPRESSURE: 3554 -4204.34 -30.4593 -100.826 -27.4594 -4372.04 5.90632 -100.074 4.05123 -3731.75 ENERGY: 3554 3220.7588 4052.5468 5589.9036 12.9260 -111169.3370 4988.2459 0.0000 0.0000 0.0000 -93304.9559 0.0000 -93304.9559 -93304.9559 0.0000 -4108.6124 -4102.7101 369451.9076 -4108.6124 -4102.7101 LINE MINIMIZER BRACKET: DX 5.97387e-06 6.63763e-07 DU -0.0023551 0.000706292 DUDX -5.80798 16.8089 19.3214 PRESSURE: 3555 -4208.4 -27.1136 -102.645 -27.1136 -4377.23 5.21135 -102.645 5.21135 -3740.19 GPRESSURE: 3555 -4204.34 -30.4598 -100.829 -27.4602 -4372.04 5.90654 -100.076 4.05053 -3731.75 ENERGY: 3555 3220.7579 4052.5447 5589.9036 12.9260 -111169.3331 4988.2449 0.0000 0.0000 0.0000 -93304.9559 0.0000 -93304.9559 -93304.9559 0.0000 -4108.6080 -4102.7118 369451.9076 -4108.6080 -4102.7118 LINE MINIMIZER BRACKET: DX 5.97387e-07 6.63763e-07 DU -2.90397e-05 0.000706292 DUDX 14.5458 16.8089 19.3214 PRESSURE: 3556 -4208.41 -27.1132 -102.645 -27.1132 -4377.24 5.21083 -102.645 5.21083 -3740.19 GPRESSURE: 3556 -4204.34 -30.4593 -100.826 -27.4594 -4372.04 5.90631 -100.074 4.05123 -3731.75 ENERGY: 3556 3220.7588 4052.5468 5589.9036 12.9260 -111169.3370 4988.2459 0.0000 0.0000 0.0000 -93304.9559 0.0000 -93304.9559 -93304.9559 0.0000 -4108.6124 -4102.7101 369451.9076 -4108.6124 -4102.7101 LINE MINIMIZER REDUCING GRADIENT FROM 3556.01 TO 3.55601 PRESSURE: 3557 -4209.63 -25.6718 -101.501 -25.6718 -4375.37 5.51627 -101.501 5.51627 -3737.59 GPRESSURE: 3557 -4203.91 -29.5638 -99.3265 -26.6551 -4370.28 6.19854 -99.0687 4.73069 -3729.73 ENERGY: 3557 3220.2262 4053.2651 5589.8991 12.9191 -111171.0579 4988.6083 0.0000 0.0000 0.0000 -93306.1401 0.0000 -93306.1401 -93306.1401 0.0000 -4107.5289 -4101.3087 369451.9076 -4107.5289 -4101.3087 PRESSURE: 3558 -4211.08 -24.2877 -100.371 -24.2877 -4373.84 5.81352 -100.371 5.81352 -3735.22 GPRESSURE: 3558 -4203.48 -28.7239 -97.8421 -25.9102 -4368.65 6.48207 -98.0802 5.40167 -3727.75 ENERGY: 3558 3220.0784 4054.1424 5589.8991 12.9150 -111172.8123 4988.9988 0.0000 0.0000 0.0000 -93306.7786 0.0000 -93306.7786 -93306.7786 0.0000 -4106.7135 -4099.9590 369451.9076 -4106.7135 -4099.9590 PRESSURE: 3559 -4214.64 -21.4417 -97.93 -21.4417 -4371.51 6.43788 -97.93 6.43788 -3731.31 GPRESSURE: 3559 -4202.61 -26.9697 -94.6934 -24.35 -4365.48 7.08833 -95.9153 6.78942 -3723.96 ENERGY: 3559 3220.9385 4056.3742 5589.9127 12.9151 -111176.3610 4989.8667 0.0000 0.0000 0.0000 -93306.3537 0.0000 -93306.3537 -93306.3537 0.0000 -4105.8210 -4097.3478 369451.9076 -4105.8210 -4097.3478 LINE MINIMIZER BRACKET: DX 0.00042013 0.00084026 DU -0.638507 0.424935 DUDX -2185.86 -813.703 1937.57 PRESSURE: 3560 -4212.14 -23.3938 -99.6258 -23.3938 -4373.03 6.01029 -99.6258 6.01029 -3733.98 GPRESSURE: 3560 -4203.27 -28.1655 -96.8776 -25.4138 -4367.67 6.67342 -97.4199 5.83378 -3726.64 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3560 3220.1792 4054.7628 5589.9014 12.9139 -111173.9465 4989.2539 0.0000 0.0000 0.0000 -93306.9354 0.0000 -93306.9354 -93306.9354 0.0000 -4106.3812 -4099.1903 369451.9076 -4106.3812 -4099.1903 LINE MINIMIZER BRACKET: DX 0.000259099 0.000581161 DU -0.156776 0.581711 DUDX -813.703 33.6412 1937.57 PRESSURE: 3561 -4212.03 -23.4748 -99.7054 -23.4748 -4373.12 5.97911 -99.7054 5.97911 -3734.11 GPRESSURE: 3561 -4203.29 -28.2132 -96.98 -25.4555 -4367.77 6.64294 -97.4922 5.77874 -3726.76 ENERGY: 3561 3220.1625 4054.6981 5589.9011 12.9139 -111173.8418 4989.2279 0.0000 0.0000 0.0000 -93306.9383 0.0000 -93306.9383 -93306.9383 0.0000 -4106.4195 -4099.2756 369451.9076 -4106.4195 -4099.2756 LINE MINIMIZER BRACKET: DX 0.000233189 2.59099e-05 DU -0.159694 0.00291741 DUDX -813.703 -51.0893 33.6412 PRESSURE: 3562 -4212.06 -23.4608 -99.6908 -23.4608 -4373.11 5.98176 -99.6908 5.98176 -3734.1 GPRESSURE: 3562 -4203.3 -28.2048 -96.9621 -25.4478 -4367.76 6.64576 -97.4786 5.78506 -3726.75 ENERGY: 3562 3220.1650 4054.7081 5589.9011 12.9139 -111173.8637 4989.2319 0.0000 0.0000 0.0000 -93306.9436 0.0000 -93306.9436 -93306.9436 0.0000 -4106.4194 -4099.2682 369451.9076 -4106.4194 -4099.2682 LINE MINIMIZER BRACKET: DX 4.04344e-06 2.18665e-05 DU -0.00529524 0.00821265 DUDX -51.0893 -37.8675 33.6412 PRESSURE: 3563 -4212.06 -23.4556 -99.686 -23.4556 -4373.1 5.98392 -99.686 5.98392 -3734.08 GPRESSURE: 3563 -4203.29 -28.2025 -96.9552 -25.4459 -4367.75 6.64778 -97.4745 5.78917 -3726.74 ENERGY: 3563 3220.1664 4054.7136 5589.9011 12.9139 -111173.8713 4989.2341 0.0000 0.0000 0.0000 -93306.9421 0.0000 -93306.9421 -93306.9421 0.0000 -4106.4148 -4099.2596 369451.9076 -4106.4148 -4099.2596 LINE MINIMIZER BRACKET: DX 4.04344e-06 2.18665e-06 DU -0.00529524 0.00144368 DUDX -51.0893 -37.8675 -30.6994 PRESSURE: 3564 -4212.06 -23.4608 -99.6908 -23.4608 -4373.11 5.98176 -99.6908 5.98176 -3734.1 GPRESSURE: 3564 -4203.3 -28.2048 -96.9621 -25.4478 -4367.76 6.64577 -97.4786 5.78506 -3726.75 ENERGY: 3564 3220.1650 4054.7081 5589.9011 12.9139 -111173.8637 4989.2319 0.0000 0.0000 0.0000 -93306.9436 0.0000 -93306.9436 -93306.9436 0.0000 -4106.4194 -4099.2682 369451.9076 -4106.4194 -4099.2682 LINE MINIMIZER REDUCING GRADIENT FROM 2929.73 TO 2.92973 PRESSURE: 3565 -4208.58 -24.2259 -99.2206 -24.2259 -4370.9 6.68016 -99.2206 6.68016 -3732.06 GPRESSURE: 3565 -4204.35 -28.855 -98.0435 -26.4384 -4370.99 7.01523 -98.512 5.94123 -3730.53 ENERGY: 3565 3219.3080 4054.5418 5589.8826 12.9287 -111174.4605 4989.7990 0.0000 0.0000 0.0000 -93308.0003 0.0000 -93308.0003 -93308.0003 0.0000 -4103.8466 -4101.9575 369451.9076 -4103.8466 -4101.9575 PRESSURE: 3566 -4205.41 -24.9679 -98.7592 -24.9679 -4368.96 7.34082 -98.7592 7.34082 -3730.22 GPRESSURE: 3566 -4205.55 -29.4864 -99.132 -27.4055 -4374.3 7.34642 -99.5486 6.0544 -3734.34 ENERGY: 3566 3218.7504 4054.5003 5589.8679 12.9459 -111175.1222 4990.3873 0.0000 0.0000 0.0000 -93308.6703 0.0000 -93308.6703 -93308.6703 0.0000 -4101.5338 -4104.7287 369451.9076 -4101.5338 -4104.7287 PRESSURE: 3567 -4199.51 -26.3841 -97.9559 -26.3841 -4365.59 8.6381 -97.9559 8.6381 -3727.12 GPRESSURE: 3567 -4207.83 -30.6801 -101.407 -29.2674 -4380.91 7.96675 -101.723 6.24576 -3741.99 ENERGY: 3567 3218.5338 4054.7922 5589.8501 12.9874 -111176.3740 4991.6291 0.0000 0.0000 0.0000 -93308.5813 0.0000 -93308.5813 -93308.5813 0.0000 -4097.4066 -4110.2403 369451.9076 -4097.4066 -4110.2403 LINE MINIMIZER BRACKET: DX 0.000454062 0.000908125 DU -0.669981 0.0889798 DUDX -1938.66 -946.674 1040.48 PRESSURE: 3568 -4202.67 -25.5996 -98.404 -25.5996 -4367.3 7.92342 -98.404 7.92342 -3728.78 GPRESSURE: 3568 -4206.61 -30.0145 -100.174 -28.2392 -4377.25 7.62223 -100.546 6.14019 -3737.86 ENERGY: 3568 3218.5038 4054.5707 5589.8579 12.9636 -111175.7054 4990.9391 0.0000 0.0000 0.0000 -93308.8704 0.0000 -93308.8704 -93308.8704 0.0000 -4099.5858 -4107.2354 369451.9076 -4099.5858 -4107.2354 LINE MINIMIZER BRACKET: DX 0.000411474 0.00049665 DU -0.200101 0.28908 DUDX -946.674 -46.9416 1040.48 PRESSURE: 3569 -4202.33 -25.6831 -98.3766 -25.6831 -4367.12 7.98624 -98.3766 7.98624 -3728.61 GPRESSURE: 3569 -4206.72 -30.0864 -100.315 -28.3469 -4377.62 7.64829 -100.682 6.14188 -3738.27 ENERGY: 3569 3218.4907 4054.5861 5589.8569 12.9658 -111175.7708 4991.0069 0.0000 0.0000 0.0000 -93308.8644 0.0000 -93308.8644 -93308.8644 0.0000 -4099.3562 -4107.5333 369451.9076 -4099.3562 -4107.5333 LINE MINIMIZER BRACKET: DX 0.000411474 4.9665e-05 DU -0.200101 0.00592152 DUDX -946.674 -46.9416 61.7369 PRESSURE: 3570 -4202.63 -25.6106 -98.3991 -25.6106 -4367.28 7.93458 -98.3991 7.93458 -3728.75 GPRESSURE: 3570 -4206.62 -30.0241 -100.193 -28.2539 -4377.3 7.62793 -100.565 6.14265 -3737.91 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3570 3218.5017 4054.5728 5589.8578 12.9639 -111175.7142 4990.9486 0.0000 0.0000 0.0000 -93308.8694 0.0000 -93308.8694 -93308.8694 0.0000 -4099.5527 -4107.2769 369451.9076 -4099.5527 -4107.2769 LINE MINIMIZER BRACKET: DX 0.000411474 7.01494e-06 DU -0.200101 0.000958516 DUDX -946.674 -46.9416 -31.5912 PRESSURE: 3571 -4202.67 -25.5996 -98.404 -25.5996 -4367.3 7.92341 -98.404 7.92341 -3728.78 GPRESSURE: 3571 -4206.61 -30.0145 -100.174 -28.2392 -4377.25 7.62222 -100.546 6.14019 -3737.86 ENERGY: 3571 3218.5038 4054.5707 5589.8579 12.9636 -111175.7054 4990.9391 0.0000 0.0000 0.0000 -93308.8704 0.0000 -93308.8704 -93308.8704 0.0000 -4099.5858 -4107.2354 369451.9076 -4099.5858 -4107.2354 LINE MINIMIZER REDUCING GRADIENT FROM 3289.94 TO 3.28994 PRESSURE: 3572 -4201.49 -27.4405 -97.3244 -27.4405 -4365.74 7.7846 -97.3244 7.7846 -3727.76 GPRESSURE: 3572 -4207.98 -30.7342 -99.1208 -29.188 -4376.89 7.37841 -99.4454 6.453 -3737.25 ENERGY: 3572 3218.1135 4054.2588 5589.8352 12.9824 -111176.4576 4991.3333 0.0000 0.0000 0.0000 -93309.9343 0.0000 -93309.9343 -93309.9343 0.0000 -4098.3306 -4107.3727 369451.9076 -4098.3306 -4107.3727 PRESSURE: 3573 -4200.57 -29.3077 -96.1882 -29.3077 -4364.42 7.70184 -96.1882 7.70184 -3727.09 GPRESSURE: 3573 -4209.42 -31.4825 -98.0037 -30.1681 -4376.57 7.18312 -98.281 6.82485 -3736.8 ENERGY: 3573 3218.0952 4054.0828 5589.8169 13.0051 -111177.2725 4991.7503 0.0000 0.0000 0.0000 -93310.5221 0.0000 -93310.5221 -93310.5221 0.0000 -4097.3569 -4107.5953 369451.9076 -4097.3569 -4107.5953 PRESSURE: 3574 -4199.31 -32.986 -93.9746 -32.986 -4362.17 7.47557 -93.9746 7.47557 -3726.22 GPRESSURE: 3574 -4212.28 -32.9275 -95.8104 -32.0751 -4375.75 6.72683 -95.9963 7.49534 -3735.81 ENERGY: 3574 3219.1747 4054.1383 5589.7937 13.0618 -111178.7534 4992.6545 0.0000 0.0000 0.0000 -93309.9304 0.0000 -93309.9304 -93309.9304 0.0000 -4095.8991 -4107.9462 369451.9076 -4095.8991 -4107.9462 LINE MINIMIZER BRACKET: DX 0.00041648 0.00083296 DU -0.58785 0.59172 DUDX -2000.79 -710.57 1872.57 PRESSURE: 3575 -4200.17 -30.2358 -95.6465 -30.2358 -4363.8 7.65054 -95.6465 7.65054 -3726.81 GPRESSURE: 3575 -4210.13 -31.8506 -97.4703 -30.6509 -4376.38 7.07571 -97.7207 6.99864 -3736.57 ENERGY: 3575 3218.2257 4054.0457 5589.8095 13.0178 -111177.6589 4991.9675 0.0000 0.0000 0.0000 -93310.5928 0.0000 -93310.5928 -93310.5928 0.0000 -4096.9286 -4107.6924 369451.9076 -4096.9286 -4107.6924 LINE MINIMIZER BRACKET: DX 0.000208267 0.000624692 DU -0.0706111 0.662332 DUDX -710.57 -65.0513 1872.57 PRESSURE: 3576 -4200.06 -30.501 -95.4651 -30.501 -4363.61 7.62448 -95.4651 7.62448 -3726.71 GPRESSURE: 3576 -4210.34 -31.9495 -97.29 -30.7831 -4376.31 7.03368 -97.5349 7.04028 -3736.47 ENERGY: 3576 3218.2829 4054.0412 5589.8074 13.0219 -111177.7616 4992.0338 0.0000 0.0000 0.0000 -93310.5744 0.0000 -93310.5744 -93310.5744 0.0000 -4096.7968 -4107.7088 369451.9076 -4096.7968 -4107.7088 LINE MINIMIZER BRACKET: DX 0.000208267 6.24692e-05 DU -0.0706111 0.0183436 DUDX -710.57 -65.0513 128.594 PRESSURE: 3577 -4200.16 -30.265 -95.6294 -30.265 -4363.77 7.64278 -95.6294 7.64278 -3726.8 GPRESSURE: 3577 -4210.15 -31.8633 -97.4534 -30.6665 -4376.36 7.06635 -97.7029 6.99795 -3736.55 ENERGY: 3577 3218.2310 4054.0451 5589.8092 13.0182 -111177.6625 4991.9741 0.0000 0.0000 0.0000 -93310.5848 0.0000 -93310.5848 -93310.5848 0.0000 -4096.9082 -4107.6870 369451.9076 -4096.9082 -4107.6870 LINE MINIMIZER BRACKET: DX 0.000208267 6.24692e-06 DU -0.0706111 0.00797768 DUDX -710.57 -65.0513 -45.7007 PRESSURE: 3578 -4200.17 -30.2358 -95.6465 -30.2358 -4363.8 7.65054 -95.6465 7.65054 -3726.81 GPRESSURE: 3578 -4210.13 -31.8506 -97.4703 -30.6509 -4376.38 7.07572 -97.7207 6.99864 -3736.57 ENERGY: 3578 3218.2257 4054.0457 5589.8095 13.0178 -111177.6589 4991.9675 0.0000 0.0000 0.0000 -93310.5927 0.0000 -93310.5927 -93310.5927 0.0000 -4096.9286 -4107.6924 369451.9076 -4096.9286 -4107.6924 LINE MINIMIZER REDUCING GRADIENT FROM 3013.07 TO 3.01307 PRESSURE: 3579 -4200.12 -30.8857 -94.7888 -30.8857 -4366.11 7.20065 -94.7888 7.20065 -3726.46 GPRESSURE: 3579 -4206.45 -31.6951 -96.6128 -30.3205 -4373.71 6.98629 -96.9959 7.39527 -3732.81 ENERGY: 3579 3218.8164 4053.6052 5589.8104 13.0134 -111178.8378 4992.0322 0.0000 0.0000 0.0000 -93311.5601 0.0000 -93311.5601 -93311.5601 0.0000 -4097.5625 -4104.3213 369451.9076 -4097.5625 -4104.3213 PRESSURE: 3580 -4200.31 -31.5856 -93.9644 -31.5856 -4368.71 6.77216 -93.9644 6.77216 -3726.39 GPRESSURE: 3580 -4202.85 -31.5944 -95.7839 -30.0386 -4371.14 6.91282 -96.2993 7.81053 -3729.16 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3580 3219.7444 4053.2933 5589.8150 13.0116 -111180.0912 4992.1169 0.0000 0.0000 0.0000 -93312.1100 0.0000 -93312.1100 -93312.1100 0.0000 -4098.4725 -4101.0515 369451.9076 -4098.4725 -4101.0515 PRESSURE: 3581 -4201.27 -32.9487 -92.2987 -32.9487 -4374.51 5.9584 -92.2987 5.9584 -3726.88 GPRESSURE: 3581 -4195.66 -31.3535 -94.0994 -29.4378 -4366.11 6.79949 -94.8739 8.67791 -3721.97 ENERGY: 3581 3222.6127 4053.0553 5589.8350 13.0157 -111182.6007 4992.3475 0.0000 0.0000 0.0000 -93311.7344 0.0000 -93311.7344 -93311.7344 0.0000 -4100.8878 -4094.5828 369451.9076 -4100.8878 -4094.5828 LINE MINIMIZER BRACKET: DX 0.000428144 0.000856287 DU -0.54985 0.375597 DUDX -1869.08 -724.381 1567.79 PRESSURE: 3582 -4200.52 -32.0703 -93.4274 -32.0703 -4370.41 6.53607 -93.4274 6.53607 -3726.46 GPRESSURE: 3582 -4200.6 -31.5804 -95.2398 -29.9125 -4369.54 6.89737 -95.8368 8.09878 -3726.91 ENERGY: 3582 3220.4930 4053.1640 5589.8197 13.0118 -111180.8627 4992.1799 0.0000 0.0000 0.0000 -93312.1944 0.0000 -93312.1944 -93312.1944 0.0000 -4099.1296 -4099.0187 369451.9076 -4099.1296 -4099.0187 LINE MINIMIZER BRACKET: DX 0.000266668 0.000589619 DU -0.0843685 0.459965 DUDX -724.381 -10.9889 1567.79 PRESSURE: 3583 -4200.59 -32.1576 -93.3171 -32.1576 -4370.81 6.48004 -93.3171 6.48004 -3726.49 GPRESSURE: 3583 -4200.11 -31.5571 -95.1278 -29.8651 -4369.2 6.8887 -95.7439 8.15731 -3726.43 ENERGY: 3583 3220.6762 4053.1421 5589.8209 13.0120 -111181.0438 4992.1949 0.0000 0.0000 0.0000 -93312.1977 0.0000 -93312.1977 -93312.1977 0.0000 -4099.2961 -4098.5808 369451.9076 -4099.2961 -4098.5808 LINE MINIMIZER BRACKET: DX 5.89619e-05 0.000530657 DU -0.00337462 0.46334 DUDX -10.9889 146.808 1567.79 PRESSURE: 3584 -4200.57 -32.1214 -93.3595 -32.1214 -4370.66 6.50113 -93.3595 6.50113 -3726.48 GPRESSURE: 3584 -4200.3 -31.5611 -95.171 -29.8772 -4369.32 6.89339 -95.7793 8.1372 -3726.61 ENERGY: 3584 3220.6095 4053.1497 5589.8205 13.0119 -111180.9823 4992.1894 0.0000 0.0000 0.0000 -93312.2013 0.0000 -93312.2013 -93312.2013 0.0000 -4099.2396 -4098.7419 369451.9076 -4099.2396 -4098.7419 LINE MINIMIZER BRACKET: DX 3.77504e-05 2.12115e-05 DU -0.00695494 0.00358032 DUDX -10.9889 90.037 146.808 PRESSURE: 3585 -4200.56 -32.1125 -93.3687 -32.1125 -4370.62 6.50471 -93.3687 6.50471 -3726.48 GPRESSURE: 3585 -4200.35 -31.5635 -95.1803 -29.8825 -4369.36 6.89192 -95.7869 8.12875 -3726.66 ENERGY: 3585 3220.5902 4053.1520 5589.8203 13.0119 -111180.9617 4992.1879 0.0000 0.0000 0.0000 -93312.1994 0.0000 -93312.1994 -93312.1994 0.0000 -4099.2204 -4098.7866 369451.9076 -4099.2204 -4098.7866 LINE MINIMIZER BRACKET: DX 6.19627e-06 2.12115e-05 DU -0.00188773 0.00358032 DUDX 73.4555 90.037 146.808 PRESSURE: 3586 -4200.57 -32.1214 -93.3595 -32.1214 -4370.66 6.50113 -93.3595 6.50113 -3726.48 GPRESSURE: 3586 -4200.3 -31.5611 -95.1709 -29.8772 -4369.32 6.89339 -95.7793 8.1372 -3726.61 ENERGY: 3586 3220.6095 4053.1497 5589.8205 13.0119 -111180.9823 4992.1894 0.0000 0.0000 0.0000 -93312.2013 0.0000 -93312.2013 -93312.2013 0.0000 -4099.2396 -4098.7419 369451.9076 -4099.2396 -4098.7419 LINE MINIMIZER REDUCING GRADIENT FROM 3351.36 TO 3.35136 PRESSURE: 3587 -4202.81 -32.5382 -92.2372 -32.5382 -4372.39 6.4314 -92.2372 6.4314 -3728.74 GPRESSURE: 3587 -4198.63 -32.0206 -94.2377 -30.1533 -4367.15 6.40743 -95.0795 7.52761 -3726.15 ENERGY: 3587 3221.1003 4052.4214 5589.8159 12.9945 -111181.9809 4992.4281 0.0000 0.0000 0.0000 -93313.2207 0.0000 -93313.2207 -93313.2207 0.0000 -4101.3135 -4097.3095 369451.9076 -4101.3135 -4097.3095 PRESSURE: 3588 -4205.27 -33.0009 -91.1465 -33.0009 -4374.42 6.43031 -91.1465 6.43031 -3731.31 GPRESSURE: 3588 -4196.99 -32.5289 -93.3322 -30.4735 -4365.06 5.9893 -94.4021 6.97948 -3725.83 ENERGY: 3588 3221.9576 4051.8193 5589.8151 12.9789 -111183.0383 4992.6890 0.0000 0.0000 0.0000 -93313.7783 0.0000 -93313.7783 -93313.7783 0.0000 -4103.6674 -4095.9628 369451.9076 -4103.6674 -4095.9628 PRESSURE: 3589 -4210.83 -33.907 -88.9428 -33.907 -4378.96 6.33804 -88.9428 6.33804 -3737 GPRESSURE: 3589 -4193.76 -33.5258 -91.4774 -31.1088 -4360.77 5.03745 -93.0172 5.78557 -3725.16 ENERGY: 3589 3224.7731 4050.9939 5589.8247 12.9532 -111185.0579 4993.2792 0.0000 0.0000 0.0000 -93313.2339 0.0000 -93313.2339 -93313.2339 0.0000 -4108.9291 -4093.2270 369451.9076 -4108.9291 -4093.2270 LINE MINIMIZER BRACKET: DX 0.000387618 0.000775237 DU -0.557601 0.544451 DUDX -2021.56 -690.526 1977.54 PRESSURE: 3590 -4206.53 -33.2151 -90.6201 -33.2151 -4375.46 6.38678 -90.6201 6.38678 -3732.61 GPRESSURE: 3590 -4196.14 -32.7667 -92.8944 -30.6187 -4363.99 5.73398 -94.0812 6.66499 -3725.63 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3590 3222.5186 4051.5677 5589.8161 12.9718 -111183.5183 4992.8268 0.0000 0.0000 0.0000 -93313.8172 0.0000 -93313.8172 -93313.8172 0.0000 -4104.8688 -4095.2553 369451.9076 -4104.8688 -4095.2553 LINE MINIMIZER BRACKET: DX 0.00019217 0.000583066 DU -0.038919 0.58337 DUDX -690.526 -29.919 1977.54 PRESSURE: 3591 -4206.92 -33.283 -90.4452 -33.283 -4375.78 6.38015 -90.4452 6.38015 -3733.04 GPRESSURE: 3591 -4195.89 -32.8402 -92.746 -30.6651 -4363.66 5.66396 -93.9672 6.57558 -3725.59 ENERGY: 3591 3222.7067 4051.4974 5589.8166 12.9698 -111183.6680 4992.8697 0.0000 0.0000 0.0000 -93313.8078 0.0000 -93313.8078 -93313.8078 0.0000 -4105.2483 -4095.0459 369451.9076 -4105.2483 -4095.0459 LINE MINIMIZER BRACKET: DX 0.00019217 5.83066e-05 DU -0.038919 0.00940873 DUDX -690.526 -29.919 170.532 PRESSURE: 3592 -4206.57 -33.2206 -90.5987 -33.2206 -4375.5 6.38696 -90.5987 6.38696 -3732.65 GPRESSURE: 3592 -4196.12 -32.7725 -92.8755 -30.6217 -4363.96 5.72824 -94.066 6.65676 -3725.63 ENERGY: 3592 3222.5371 4051.5605 5589.8162 12.9716 -111183.5338 4992.8310 0.0000 0.0000 0.0000 -93313.8174 0.0000 -93313.8174 -93313.8174 0.0000 -4104.9071 -4095.2347 369451.9076 -4104.9071 -4095.2347 LINE MINIMIZER BRACKET: DX 5.83066e-06 5.2476e-05 DU -0.000143037 0.00955176 DUDX -29.919 -9.88446 170.532 PRESSURE: 3593 -4206.6 -33.223 -90.5852 -33.223 -4375.53 6.39126 -90.5852 6.39126 -3732.69 GPRESSURE: 3593 -4196.09 -32.7759 -92.8647 -30.6222 -4363.93 5.72674 -94.058 6.65362 -3725.62 ENERGY: 3593 3222.5537 4051.5541 5589.8162 12.9714 -111183.5466 4992.8349 0.0000 0.0000 0.0000 -93313.8162 0.0000 -93313.8162 -93313.8162 0.0000 -4104.9405 -4095.2152 369451.9076 -4104.9405 -4095.2152 LINE MINIMIZER BRACKET: DX 5.83066e-06 5.2476e-06 DU -0.000143037 0.00112928 DUDX -29.919 -9.88446 8.16905 PRESSURE: 3594 -4206.57 -33.2212 -90.5972 -33.2212 -4375.5 6.38693 -90.5972 6.38693 -3732.66 GPRESSURE: 3594 -4196.12 -32.7732 -92.8743 -30.6221 -4363.96 5.72765 -94.0651 6.65598 -3725.63 ENERGY: 3594 3222.5387 4051.5599 5589.8162 12.9716 -111183.5352 4992.8314 0.0000 0.0000 0.0000 -93313.8174 0.0000 -93313.8174 -93313.8174 0.0000 -4104.9106 -4095.2329 369451.9076 -4104.9106 -4095.2329 LINE MINIMIZER BRACKET: DX 5.83066e-06 5.2476e-07 DU -0.000143037 5.21319e-06 DUDX -29.919 -9.88446 -8.08006 PRESSURE: 3595 -4206.57 -33.2206 -90.5987 -33.2206 -4375.5 6.38697 -90.5987 6.38697 -3732.65 GPRESSURE: 3595 -4196.12 -32.7725 -92.8755 -30.6217 -4363.96 5.72824 -94.066 6.65676 -3725.63 ENERGY: 3595 3222.5371 4051.5605 5589.8162 12.9716 -111183.5338 4992.8310 0.0000 0.0000 0.0000 -93313.8174 0.0000 -93313.8174 -93313.8174 0.0000 -4104.9071 -4095.2347 369451.9076 -4104.9071 -4095.2347 LINE MINIMIZER REDUCING GRADIENT FROM 3334.08 TO 3.33408 PRESSURE: 3596 -4208.12 -32.1058 -90.4132 -32.1058 -4374.69 7.69971 -90.4132 7.69971 -3732.07 GPRESSURE: 3596 -4199.58 -32.1523 -92.4387 -30.0691 -4365.5 6.24455 -93.9062 7.16586 -3726.75 ENERGY: 3596 3222.2316 4050.4352 5589.7789 12.9457 -111183.5065 4993.1889 0.0000 0.0000 0.0000 -93314.9262 0.0000 -93314.9262 -93314.9262 0.0000 -4104.9600 -4097.2776 369451.9076 -4104.9600 -4097.2776 PRESSURE: 3597 -4209.79 -30.9531 -90.26 -30.9531 -4374.08 9.03158 -90.26 9.03158 -3731.58 GPRESSURE: 3597 -4202.97 -31.4956 -92.0275 -29.4717 -4367.04 6.77901 -93.7745 7.68756 -3727.79 ENERGY: 3597 3222.2128 4049.4162 5589.7449 12.9215 -111183.4195 4993.5676 0.0000 0.0000 0.0000 -93315.5565 0.0000 -93315.5565 -93315.5565 0.0000 -4105.1494 -4099.2668 369451.9076 -4105.1494 -4099.2668 PRESSURE: 3598 -4213.76 -28.7256 -89.9855 -28.7256 -4373.5 11.6739 -89.9855 11.6739 -3731.19 GPRESSURE: 3598 -4209.77 -30.2417 -91.2058 -28.3432 -4370.16 7.81225 -93.5121 8.7105 -3729.92 ENERGY: 3598 3223.0358 4047.6971 5589.6869 12.8782 -111183.2701 4994.3893 0.0000 0.0000 0.0000 -93315.5827 0.0000 -93315.5827 -93315.5827 0.0000 -4106.1501 -4103.2865 369451.9076 -4106.1501 -4103.2865 PRESSURE: 3599 -4224.33 -24.2032 -89.4479 -24.2032 -4374.9 17.072 -89.4479 17.072 -3733.05 GPRESSURE: 3599 -4223.63 -27.6028 -89.4843 -25.9684 -4376.61 9.93891 -92.9244 10.8106 -3734.61 ENERGY: 3599 3228.1316 4045.5359 5589.6109 12.8115 -111183.1966 4996.3050 0.0000 0.0000 0.0000 -93310.8018 0.0000 -93310.8018 -93310.8018 0.0000 -4110.7596 -4111.6182 369451.9076 -4110.7596 -4111.6182 LINE MINIMIZER BRACKET: DX 0.000780558 0.00156112 DU -0.0262573 4.7809 DUDX -1220.26 900.153 5168.17 PRESSURE: 3600 -4211.76 -29.8142 -90.1132 -29.8142 -4373.66 10.4044 -90.1132 10.4044 -3731.31 GPRESSURE: 3600 -4206.5 -30.8618 -91.5996 -28.905 -4368.64 7.31924 -93.6383 8.22327 -3728.92 TIMING: 3600 CPU: 40.6209, 0.0108562/step Wall: 40.6209, 0.0108562/step, 0.00120625 hours remaining, 3786.484375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3600 3222.4958 4048.4726 5589.7132 12.8982 -111183.3500 4993.9824 0.0000 0.0000 0.0000 -93315.7877 0.0000 -93315.7877 -93315.7877 0.0000 -4105.5769 -4101.3540 369451.9076 -4105.5769 -4101.3540 LINE MINIMIZER BRACKET: DX 0.000404338 0.000376219 DU -0.231239 0.204982 DUDX -1220.26 -122.742 900.153 PRESSURE: 3601 -4211.96 -29.7094 -90.0923 -29.7094 -4373.62 10.5242 -90.0923 10.5242 -3731.27 GPRESSURE: 3601 -4206.84 -30.8039 -91.5521 -28.8521 -4368.77 7.36132 -93.6176 8.265 -3729 ENERGY: 3601 3222.5378 4048.3906 5589.7105 12.8962 -111183.3300 4994.0222 0.0000 0.0000 0.0000 -93315.7728 0.0000 -93315.7728 -93315.7728 0.0000 -4105.6134 -4101.5344 369451.9076 -4105.6134 -4101.5344 LINE MINIMIZER BRACKET: DX 0.000404338 3.76219e-05 DU -0.231239 0.0149301 DUDX -1220.26 -122.742 -20.5583 PRESSURE: 3602 -4211.76 -29.8142 -90.1132 -29.8142 -4373.66 10.4044 -90.1132 10.4044 -3731.31 GPRESSURE: 3602 -4206.5 -30.8618 -91.5996 -28.905 -4368.64 7.31923 -93.6383 8.22328 -3728.92 ENERGY: 3602 3222.4958 4048.4726 5589.7132 12.8982 -111183.3500 4993.9824 0.0000 0.0000 0.0000 -93315.7877 0.0000 -93315.7877 -93315.7877 0.0000 -4105.5769 -4101.3540 369451.9076 -4105.5769 -4101.3540 LINE MINIMIZER REDUCING GRADIENT FROM 3302.4 TO 3.3024 PRESSURE: 3603 -4208.41 -30.8945 -92.886 -30.8945 -4370.05 9.00024 -92.886 9.00024 -3726.6 GPRESSURE: 3603 -4209.26 -31.8946 -93.8204 -29.792 -4370.78 7.79855 -95.4074 8.7991 -3727.51 ENERGY: 3603 3222.0638 4047.2836 5589.6228 12.8521 -111183.5889 4994.2949 0.0000 0.0000 0.0000 -93317.4716 0.0000 -93317.4716 -93317.4716 0.0000 -4101.6878 -4102.5161 369451.9076 -4101.6878 -4102.5161 PRESSURE: 3604 -4205.86 -31.9949 -95.6274 -31.9949 -4367.2 7.64239 -95.6274 7.64239 -3722.78 GPRESSURE: 3604 -4212.1 -32.9385 -95.9915 -30.7021 -4372.97 8.30863 -97.1347 9.39737 -3726.24 ENERGY: 3604 3222.7822 4046.5427 5589.5446 12.8161 -111183.8720 4994.6950 0.0000 0.0000 0.0000 -93317.4913 0.0000 -93317.4913 -93317.4913 0.0000 -4098.6102 -4103.7685 369451.9076 -4098.6102 -4103.7685 PRESSURE: 3605 -4203.11 -34.2103 -101.16 -34.2103 -4364.03 5.02506 -101.16 5.02506 -3717.72 GPRESSURE: 3605 -4217.93 -35.0121 -100.344 -32.5182 -4377.73 9.37559 -100.612 10.6459 -3724.11 ENERGY: 3605 3227.6738 4046.4040 5589.4253 12.7747 -111184.6468 4995.7764 0.0000 0.0000 0.0000 -93312.5925 0.0000 -93312.5925 -93312.5925 0.0000 -4094.9532 -4106.5871 369451.9076 -4094.9532 -4106.5871 LINE MINIMIZER BRACKET: DX 0.000780747 0.00156149 DU -0.0196936 4.89886 DUDX -1152.48 1002.83 5336.34 PRESSURE: 3606 -4206.99 -31.4606 -94.3164 -31.4606 -4368.48 8.30109 -94.3164 8.30109 -3724.53 GPRESSURE: 3606 -4210.69 -32.4339 -94.9612 -30.2605 -4371.88 8.05789 -96.3198 9.1047 -3726.84 ENERGY: 3606 3222.2881 4046.8481 5589.5812 12.8324 -111183.7175 4994.4887 0.0000 0.0000 0.0000 -93317.6790 0.0000 -93317.6790 -93317.6790 0.0000 -4099.9988 -4103.1369 369451.9076 -4099.9988 -4103.1369 LINE MINIMIZER BRACKET: DX 0.000399952 0.000380796 DU -0.207334 0.18764 DUDX -1152.48 -48.9937 1002.83 PRESSURE: 3607 -4206.88 -31.5146 -94.4438 -31.5146 -4368.35 8.21975 -94.4438 8.21975 -3724.35 GPRESSURE: 3607 -4210.85 -32.4845 -95.0613 -30.3047 -4372 8.06786 -96.3967 9.11871 -3726.78 ENERGY: 3607 3222.3252 4046.8128 5589.5774 12.8306 -111183.7414 4994.5084 0.0000 0.0000 0.0000 -93317.6870 0.0000 -93317.6870 -93317.6870 0.0000 -4099.8606 -4103.2083 369451.9076 -4099.8606 -4103.2083 LINE MINIMIZER BRACKET: DX 3.80796e-05 0.000342716 DU -0.00804713 0.195687 DUDX -48.9937 56.1294 1002.83 PRESSURE: 3608 -4206.89 -31.51 -94.4315 -31.51 -4368.37 8.22412 -94.4315 8.22412 -3724.37 GPRESSURE: 3608 -4210.83 -32.4802 -95.0513 -30.301 -4371.99 8.06267 -96.3897 9.113 -3726.79 ENERGY: 3608 3222.3211 4046.8165 5589.5778 12.8308 -111183.7391 4994.5063 0.0000 0.0000 0.0000 -93317.6866 0.0000 -93317.6866 -93317.6866 0.0000 -4099.8753 -4103.2012 369451.9076 -4099.8753 -4103.2012 LINE MINIMIZER BRACKET: DX 3.9958e-06 0.000342716 DU -0.000404961 0.195687 DUDX 45.1114 56.1294 1002.83 PRESSURE: 3609 -4206.88 -31.5146 -94.4438 -31.5146 -4368.35 8.21975 -94.4438 8.21975 -3724.35 GPRESSURE: 3609 -4210.85 -32.4845 -95.0613 -30.3047 -4372 8.06786 -96.3967 9.11872 -3726.78 ENERGY: 3609 3222.3252 4046.8128 5589.5774 12.8306 -111183.7414 4994.5084 0.0000 0.0000 0.0000 -93317.6870 0.0000 -93317.6870 -93317.6870 0.0000 -4099.8606 -4103.2083 369451.9076 -4099.8606 -4103.2083 LINE MINIMIZER REDUCING GRADIENT FROM 3585.83 TO 3.58583 PRESSURE: 3610 -4207.96 -31.5372 -96.5027 -31.5372 -4370.56 7.24729 -96.5027 7.24729 -3733.6 GPRESSURE: 3610 -4208.65 -32.4843 -95.4632 -30.1448 -4370.74 7.83437 -96.8994 8.32075 -3729.97 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3610 3222.2899 4047.6363 5589.5421 12.8700 -111186.8040 4995.1129 0.0000 0.0000 0.0000 -93319.3528 0.0000 -93319.3528 -93319.3528 0.0000 -4104.0386 -4103.1199 369451.9076 -4104.0386 -4103.1199 PRESSURE: 3611 -4209.88 -31.5494 -98.6722 -31.5494 -4373.68 6.19312 -98.6722 6.19312 -3743.76 GPRESSURE: 3611 -4206.48 -32.452 -95.9391 -29.9589 -4369.59 7.5008 -97.4789 7.42758 -3733.29 ENERGY: 3611 3223.4896 4048.9183 5589.5217 12.9198 -111189.9103 4995.8188 0.0000 0.0000 0.0000 -93319.2421 0.0000 -93319.2421 -93319.2421 0.0000 -4109.1071 -4103.1187 369451.9076 -4109.1071 -4103.1187 LINE MINIMIZER BRACKET: DX 0.000717337 0.000717337 DU -1.66584 0.110785 DUDX -3585.83 -1098.4 1399.66 PRESSURE: 3612 -4208.69 -31.5591 -97.4627 -31.5591 -4371.78 6.80728 -97.4627 6.80728 -3737.95 GPRESSURE: 3612 -4207.68 -32.489 -95.684 -30.0828 -4370.2 7.71328 -97.1661 7.95353 -3731.42 ENERGY: 3612 3222.6637 4048.1418 5589.5313 12.8905 -111188.1496 4995.4095 0.0000 0.0000 0.0000 -93319.5128 0.0000 -93319.5128 -93319.5128 0.0000 -4106.1400 -4103.0983 369451.9076 -4106.1400 -4103.0983 LINE MINIMIZER BRACKET: DX 0.000314455 0.000402882 DU -0.159995 0.270779 DUDX -1098.4 -4.88744 1399.66 PRESSURE: 3613 -4208.81 -31.5559 -97.5751 -31.5559 -4371.95 6.73591 -97.5751 6.73591 -3738.53 GPRESSURE: 3613 -4207.57 -32.485 -95.7015 -30.068 -4370.12 7.68237 -97.1889 7.88968 -3731.61 ENERGY: 3613 3222.7287 4048.2129 5589.5301 12.8933 -111188.3280 4995.4489 0.0000 0.0000 0.0000 -93319.5140 0.0000 -93319.5140 -93319.5140 0.0000 -4106.4272 -4103.1031 369451.9076 -4106.4272 -4103.1031 LINE MINIMIZER BRACKET: DX 4.02882e-05 0.000362594 DU -0.00113963 0.271919 DUDX -4.88744 135.367 1399.66 PRESSURE: 3614 -4208.75 -31.5625 -97.5278 -31.5625 -4371.87 6.76478 -97.5278 6.76478 -3738.29 GPRESSURE: 3614 -4207.61 -32.4921 -95.6935 -30.0798 -4370.15 7.69376 -97.1785 7.91514 -3731.53 ENERGY: 3614 3222.7014 4048.1833 5589.5306 12.8922 -111188.2516 4995.4326 0.0000 0.0000 0.0000 -93319.5116 0.0000 -93319.5116 -93319.5116 0.0000 -4106.3053 -4103.0987 369451.9076 -4106.3053 -4103.0987 LINE MINIMIZER BRACKET: DX 1.66623e-05 0.000362594 DU -0.00240205 0.271919 DUDX 77.3584 135.367 1399.66 PRESSURE: 3615 -4208.81 -31.5559 -97.5751 -31.5559 -4371.95 6.73591 -97.5751 6.73591 -3738.53 GPRESSURE: 3615 -4207.57 -32.485 -95.7015 -30.068 -4370.12 7.68238 -97.1889 7.88968 -3731.61 ENERGY: 3615 3222.7287 4048.2129 5589.5301 12.8933 -111188.3280 4995.4489 0.0000 0.0000 0.0000 -93319.5140 0.0000 -93319.5140 -93319.5140 0.0000 -4106.4272 -4103.1031 369451.9076 -4106.4272 -4103.1031 LINE MINIMIZER REDUCING GRADIENT FROM 3696.44 TO 3.69644 PRESSURE: 3616 -4211.48 -30.5394 -97.9741 -30.5394 -4374.86 7.31926 -97.9741 7.31926 -3735.95 GPRESSURE: 3616 -4206.93 -31.5165 -95.2798 -29.2562 -4370.23 7.73115 -97.0125 8.03557 -3727.47 ENERGY: 3616 3222.5636 4049.0001 5589.5236 12.9113 -111190.3565 4995.7997 0.0000 0.0000 0.0000 -93320.5582 0.0000 -93320.5582 -93320.5582 0.0000 -4107.4306 -4101.5415 369451.9076 -4107.4306 -4101.5415 PRESSURE: 3617 -4214.5 -29.5665 -98.3621 -29.5665 -4377.99 7.95763 -98.3621 7.95763 -3733.67 GPRESSURE: 3617 -4206.4 -30.5849 -94.8411 -28.4837 -4370.34 7.83341 -96.8231 8.22237 -3723.42 ENERGY: 3617 3222.7265 4049.8990 5589.5203 12.9310 -111192.4476 4996.1786 0.0000 0.0000 0.0000 -93321.1922 0.0000 -93321.1922 -93321.1922 0.0000 -4108.7189 -4100.0514 369451.9076 -4108.7189 -4100.0514 PRESSURE: 3618 -4220.95 -27.5088 -99.189 -27.5088 -4384.72 9.26818 -99.189 9.26818 -3729.78 GPRESSURE: 3618 -4205.15 -28.5871 -94.0069 -26.8121 -4370.38 8.03792 -96.4882 8.60045 -3715.33 ENERGY: 3618 3224.0379 4052.0319 5589.5237 12.9755 -111196.5018 4997.0243 0.0000 0.0000 0.0000 -93320.9084 0.0000 -93320.9084 -93320.9084 0.0000 -4111.8163 -4096.9547 369451.9076 -4111.8163 -4096.9547 LINE MINIMIZER BRACKET: DX 0.000346625 0.00069325 DU -0.634034 0.283793 DUDX -2357.53 -1015.14 1681.58 PRESSURE: 3619 -4216.66 -28.8224 -98.6447 -28.8224 -4380.26 8.40161 -98.6447 8.40161 -3732.16 GPRESSURE: 3619 -4205.92 -29.867 -94.5317 -27.8801 -4370.32 7.88542 -96.6936 8.33934 -3720.51 ENERGY: 3619 3223.0429 4050.6078 5589.5200 12.9461 -111193.8638 4996.4662 0.0000 0.0000 0.0000 -93321.2808 0.0000 -93321.2808 -93321.2808 0.0000 -4109.6929 -4098.9165 369451.9076 -4109.6929 -4098.9165 LINE MINIMIZER BRACKET: DX 0.000247014 0.000446236 DU -0.0885389 0.372331 DUDX -1015.14 -56.2446 1681.58 PRESSURE: 3620 -4217.05 -28.6872 -98.6875 -28.6872 -4380.69 8.48929 -98.6875 8.48929 -3731.9 GPRESSURE: 3620 -4205.82 -29.7366 -94.4665 -27.7695 -4370.33 7.90211 -96.6617 8.36802 -3719.99 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3620 3223.1179 4050.7418 5589.5201 12.9489 -111194.1194 4996.5198 0.0000 0.0000 0.0000 -93321.2709 0.0000 -93321.2709 -93321.2709 0.0000 -4109.8804 -4098.7112 369451.9076 -4109.8804 -4098.7112 LINE MINIMIZER BRACKET: DX 0.000247014 4.46236e-05 DU -0.0885389 0.00989864 DUDX -1015.14 -56.2446 117.211 PRESSURE: 3621 -4216.7 -28.8086 -98.6501 -28.8086 -4380.31 8.4097 -98.6501 8.4097 -3732.14 GPRESSURE: 3621 -4205.91 -29.8535 -94.5262 -27.8686 -4370.33 7.88629 -96.6917 8.34178 -3720.46 ENERGY: 3621 3223.0503 4050.6212 5589.5200 12.9464 -111193.8924 4996.4716 0.0000 0.0000 0.0000 -93321.2829 0.0000 -93321.2829 -93321.2829 0.0000 -4109.7146 -4098.8986 369451.9076 -4109.7146 -4098.8986 LINE MINIMIZER BRACKET: DX 4.51296e-06 4.01106e-05 DU -0.00217499 0.0120736 DUDX -56.2446 -38.7116 117.211 PRESSURE: 3622 -4216.73 -28.794 -98.6559 -28.794 -4380.35 8.41666 -98.6559 8.41666 -3732.11 GPRESSURE: 3622 -4205.9 -29.8393 -94.5221 -27.856 -4370.33 7.88683 -96.6908 8.34374 -3720.41 ENERGY: 3622 3223.0568 4050.6332 5589.5200 12.9466 -111193.9141 4996.4764 0.0000 0.0000 0.0000 -93321.2810 0.0000 -93321.2810 -93321.2810 0.0000 -4109.7300 -4098.8787 369451.9076 -4109.7300 -4098.8787 LINE MINIMIZER BRACKET: DX 4.51296e-06 4.01106e-06 DU -0.00217499 0.00193496 DUDX -56.2446 -38.7116 -23.1446 PRESSURE: 3623 -4216.7 -28.8086 -98.6501 -28.8086 -4380.31 8.4097 -98.6501 8.4097 -3732.14 GPRESSURE: 3623 -4205.91 -29.8535 -94.5262 -27.8686 -4370.33 7.8863 -96.6917 8.34178 -3720.46 ENERGY: 3623 3223.0503 4050.6212 5589.5200 12.9464 -111193.8924 4996.4716 0.0000 0.0000 0.0000 -93321.2830 0.0000 -93321.2830 -93321.2830 0.0000 -4109.7146 -4098.8986 369451.9076 -4109.7146 -4098.8986 LINE MINIMIZER REDUCING GRADIENT FROM 3184.1 TO 3.1841 PRESSURE: 3624 -4215.23 -29.3885 -97.2172 -29.3885 -4376.03 8.56025 -97.2172 8.56025 -3728.9 GPRESSURE: 3624 -4206.05 -30.5394 -93.4861 -28.5566 -4368.23 7.87667 -95.3118 8.73631 -3719.19 ENERGY: 3624 3222.3487 4051.2084 5589.5054 12.9512 -111194.9320 4996.6410 0.0000 0.0000 0.0000 -93322.2773 0.0000 -93322.2773 -93322.2773 0.0000 -4106.7189 -4097.8234 369451.9076 -4106.7189 -4097.8234 PRESSURE: 3625 -4214.01 -29.9495 -95.7707 -29.9495 -4371.94 8.69264 -95.7707 8.69264 -3725.82 GPRESSURE: 3625 -4206.26 -31.2069 -92.4223 -29.2286 -4366.15 7.84062 -93.9131 9.10546 -3717.9 ENERGY: 3625 3221.8986 4051.9017 5589.4939 12.9578 -111195.9871 4996.8328 0.0000 0.0000 0.0000 -93322.9023 0.0000 -93322.9023 -93322.9023 0.0000 -4103.9219 -4096.7700 369451.9076 -4103.9219 -4096.7700 PRESSURE: 3626 -4212.1 -31.1352 -92.9182 -31.1352 -4364.39 8.96935 -92.9182 8.96935 -3720.3 GPRESSURE: 3626 -4206.68 -32.5963 -90.3108 -30.626 -4362.07 7.76286 -91.1355 9.8406 -3715.44 ENERGY: 3626 3221.7535 4053.6065 5589.4803 12.9768 -111198.1492 4997.2865 0.0000 0.0000 0.0000 -93323.0457 0.0000 -93323.0457 -93323.0457 0.0000 -4098.9277 -4094.7321 369451.9076 -4098.9277 -4094.7321 PRESSURE: 3627 -4210.57 -33.5373 -87.3288 -33.5373 -4351.41 9.75025 -87.3288 9.75025 -3711.48 GPRESSURE: 3627 -4207.69 -35.3471 -86.1289 -33.4059 -4353.87 7.77291 -85.6403 11.4469 -3710.65 ENERGY: 3627 3224.4924 4058.2873 5589.4906 13.0375 -111202.5221 4998.4968 0.0000 0.0000 0.0000 -93318.7175 0.0000 -93318.7175 -93318.7175 0.0000 -4091.1548 -4090.7379 369451.9076 -4091.1548 -4090.7379 LINE MINIMIZER BRACKET: DX 0.000752844 0.00150569 DU -0.143427 4.32819 DUDX -1172.49 849.023 4931.1 PRESSURE: 3628 -4212.77 -30.6547 -94.0848 -30.6547 -4367.39 8.86572 -94.0848 8.86572 -3722.4 GPRESSURE: 3628 -4206.48 -32.0339 -91.1803 -30.0598 -4363.75 7.80674 -92.2724 9.55397 -3716.38 ENERGY: 3628 3221.6910 4052.8591 5589.4843 12.9682 -111197.2398 4997.0896 0.0000 0.0000 0.0000 -93323.1476 0.0000 -93323.1476 -93323.1476 0.0000 -4100.8518 -4095.5342 369451.9076 -4100.8518 -4095.5342 LINE MINIMIZER BRACKET: DX 0.000445408 0.000307436 DU -0.245283 0.101856 DUDX -1172.49 22.3551 849.023 PRESSURE: 3629 -4212.87 -30.5823 -94.2648 -30.5823 -4367.83 8.85 -94.2648 8.85 -3722.73 GPRESSURE: 3629 -4206.46 -31.9494 -91.3177 -29.9748 -4363.98 7.81177 -92.4488 9.5111 -3716.53 ENERGY: 3629 3221.6959 4052.7567 5589.4851 12.9670 -111197.1093 4997.0625 0.0000 0.0000 0.0000 -93323.1422 0.0000 -93323.1422 -93323.1422 0.0000 -4101.1419 -4095.6529 369451.9076 -4101.1419 -4095.6529 LINE MINIMIZER BRACKET: DX 4.45408e-05 0.000307436 DU -0.00538449 0.101856 DUDX -97.3204 22.3551 849.023 PRESSURE: 3630 -4212.78 -30.6456 -94.1035 -30.6456 -4367.44 8.86489 -94.1035 8.86489 -3722.43 GPRESSURE: 3630 -4206.48 -32.0237 -91.1946 -30.0492 -4363.77 7.80791 -92.2908 9.55044 -3716.39 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3630 3221.6914 4052.8488 5589.4844 12.9681 -111197.2281 4997.0869 0.0000 0.0000 0.0000 -93323.1486 0.0000 -93323.1486 -93323.1486 0.0000 -4100.8821 -4095.5474 369451.9076 -4100.8821 -4095.5474 LINE MINIMIZER BRACKET: DX 4.00867e-05 4.45408e-06 DU -0.00642065 0.00103615 DUDX -97.3204 10.3858 22.3551 PRESSURE: 3631 -4212.79 -30.6399 -94.1218 -30.6399 -4367.48 8.86385 -94.1218 8.86385 -3722.47 GPRESSURE: 3631 -4206.48 -32.0171 -91.2087 -30.0423 -4363.79 7.80878 -92.3092 9.54652 -3716.41 ENERGY: 3631 3221.6917 4052.8395 5589.4845 12.9680 -111197.2198 4997.0845 0.0000 0.0000 0.0000 -93323.1518 0.0000 -93323.1518 -93323.1518 0.0000 -4100.9117 -4095.5619 369451.9076 -4100.9117 -4095.5619 LINE MINIMIZER BRACKET: DX 3.6078e-05 4.00867e-06 DU -0.00960341 0.00318276 DUDX -97.3204 -0.388374 10.3858 LINE MINIMIZER REDUCING GRADIENT FROM 3238.08 TO 3.23808 PRESSURE: 3632 -4204.47 -29.955 -93.6857 -29.955 -4358.53 9.64894 -93.6857 9.64894 -3727.8 GPRESSURE: 3632 -4207.7 -31.6227 -92.0678 -29.447 -4362.58 8.81959 -92.5033 10.8856 -3726.78 ENERGY: 3632 3220.2071 4053.3515 5589.4693 12.9974 -111198.4811 4997.8770 0.0000 0.0000 0.0000 -93324.5788 0.0000 -93324.5788 -93324.5788 0.0000 -4096.9333 -4099.0170 369451.9076 -4096.9333 -4099.0170 PRESSURE: 3633 -4196.96 -29.2409 -93.3664 -29.2409 -4350.42 10.3943 -93.3664 10.3943 -3733.99 GPRESSURE: 3633 -4209.02 -31.1724 -93.0375 -28.7932 -4361.48 9.7951 -92.8101 12.1815 -3737.29 ENERGY: 3633 3220.0413 4054.3186 5589.4690 13.0395 -111199.7947 4998.7646 0.0000 0.0000 0.0000 -93324.1617 0.0000 -93324.1617 -93324.1617 0.0000 -4093.7905 -4102.5950 369451.9076 -4093.7905 -4102.5950 LINE MINIMIZER BRACKET: DX 0.000726645 0.000726645 DU -1.42706 0.417095 DUDX -3238.08 -663.956 1919.39 PRESSURE: 3634 -4202.34 -29.7822 -93.5627 -29.7822 -4356.3 9.83535 -93.5627 9.83535 -3729.35 GPRESSURE: 3634 -4208.01 -31.5242 -92.2899 -29.293 -4362.3 9.06756 -92.5508 11.2206 -3729.55 ENERGY: 3634 3220.0332 4053.5661 5589.4678 13.0074 -111198.8181 4998.1055 0.0000 0.0000 0.0000 -93324.6382 0.0000 -93324.6382 -93324.6382 0.0000 -4095.9981 -4099.9540 369451.9076 -4095.9981 -4099.9540 LINE MINIMIZER BRACKET: DX 0.000194862 0.000531784 DU -0.0593424 0.476437 DUDX -663.956 27.7061 1919.39 PRESSURE: 3635 -4202.54 -29.8053 -93.5772 -29.8053 -4356.54 9.80944 -93.5772 9.80944 -3729.2 GPRESSURE: 3635 -4207.97 -31.5395 -92.2701 -29.3144 -4362.34 9.03592 -92.5473 11.1799 -3729.28 ENERGY: 3635 3220.0463 4053.5432 5589.4679 13.0064 -111198.7892 4998.0823 0.0000 0.0000 0.0000 -93324.6432 0.0000 -93324.6432 -93324.6432 0.0000 -4096.0941 -4099.8649 369451.9076 -4096.0941 -4099.8649 LINE MINIMIZER BRACKET: DX 0.000175376 1.94862e-05 DU -0.0643205 0.00497809 DUDX -663.956 -41.4958 27.7061 PRESSURE: 3636 -4202.52 -29.8023 -93.5752 -29.8023 -4356.52 9.81068 -93.5752 9.81068 -3729.21 GPRESSURE: 3636 -4207.97 -31.5374 -92.2716 -29.3117 -4362.34 9.03774 -92.5471 11.1825 -3729.31 ENERGY: 3636 3220.0450 4053.5455 5589.4678 13.0065 -111198.7912 4998.0846 0.0000 0.0000 0.0000 -93324.6418 0.0000 -93324.6418 -93324.6418 0.0000 -4096.0835 -4099.8729 369451.9076 -4096.0835 -4099.8729 LINE MINIMIZER BRACKET: DX 0.000175376 1.94862e-06 DU -0.0643205 0.00131583 DUDX -663.956 -41.4958 -34.5745 PRESSURE: 3637 -4202.54 -29.8053 -93.5772 -29.8053 -4356.54 9.80944 -93.5772 9.80944 -3729.2 GPRESSURE: 3637 -4207.97 -31.5395 -92.2701 -29.3144 -4362.34 9.03592 -92.5473 11.1799 -3729.28 ENERGY: 3637 3220.0463 4053.5432 5589.4679 13.0064 -111198.7892 4998.0823 0.0000 0.0000 0.0000 -93324.6432 0.0000 -93324.6432 -93324.6432 0.0000 -4096.0941 -4099.8649 369451.9076 -4096.0941 -4099.8649 LINE MINIMIZER REDUCING GRADIENT FROM 2971.97 TO 2.97197 PRESSURE: 3638 -4201.48 -29.6166 -93.7567 -29.6166 -4356.83 10.0979 -93.7567 10.0979 -3721.77 GPRESSURE: 3638 -4209.48 -30.9621 -92.6658 -28.9726 -4363.73 9.66611 -92.7781 11.8332 -3725.27 ENERGY: 3638 3219.7415 4053.1436 5589.4456 12.9776 -111199.4291 4998.5347 0.0000 0.0000 0.0000 -93325.5862 0.0000 -93325.5862 -93325.5862 0.0000 -4093.3601 -4099.4933 369451.9076 -4093.3601 -4099.4933 PRESSURE: 3639 -4200.63 -29.4509 -93.9904 -29.4509 -4357.26 10.3766 -93.9904 10.3766 -3714.45 GPRESSURE: 3639 -4211.03 -30.3955 -93.1099 -28.6518 -4365.11 10.2857 -93.0493 12.4716 -3721.18 ENERGY: 3639 3219.7042 4052.8521 5589.4276 12.9513 -111200.0465 4999.0072 0.0000 0.0000 0.0000 -93326.1042 0.0000 -93326.1042 -93326.1042 0.0000 -4090.7785 -4099.1088 369451.9076 -4090.7785 -4099.1088 PRESSURE: 3640 -4199.33 -29.1257 -94.3416 -29.1257 -4358.7 11.0275 -94.3416 11.0275 -3700.44 GPRESSURE: 3640 -4214.03 -29.2466 -93.8561 -27.992 -4367.95 11.6043 -93.4699 13.833 -3713.17 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3640 3220.4325 4052.5938 5589.4039 12.9059 -111201.2953 5000.0146 0.0000 0.0000 0.0000 -93325.9446 0.0000 -93325.9446 -93325.9446 0.0000 -4086.1567 -4098.3825 369451.9076 -4086.1567 -4098.3825 LINE MINIMIZER BRACKET: DX 0.000375343 0.000750686 DU -0.517996 0.159582 DUDX -1914.87 -855.802 1268.36 PRESSURE: 3641 -4200.08 -29.3147 -94.1113 -29.3147 -4357.78 10.6077 -94.1113 10.6077 -3708.75 GPRESSURE: 3641 -4212.29 -29.9305 -93.3886 -28.3845 -4366.27 10.7864 -93.2003 12.9877 -3717.97 ENERGY: 3641 3219.8673 4052.6967 5589.4161 12.9319 -111200.5732 4999.4005 0.0000 0.0000 0.0000 -93326.2606 0.0000 -93326.2606 -93326.2606 0.0000 -4088.8710 -4098.8413 369451.9076 -4088.8710 -4098.8413 LINE MINIMIZER BRACKET: DX 0.000300659 0.000450027 DU -0.156462 0.316044 DUDX -855.802 -6.19504 1268.36 PRESSURE: 3642 -4200.01 -29.3037 -94.1332 -29.3037 -4357.87 10.6445 -94.1332 10.6445 -3707.92 GPRESSURE: 3642 -4212.48 -29.8705 -93.4345 -28.3549 -4366.45 10.8625 -93.2276 13.0664 -3717.5 ENERGY: 3642 3219.9065 4052.6794 5589.4146 12.9292 -111200.6579 4999.4606 0.0000 0.0000 0.0000 -93326.2677 0.0000 -93326.2677 -93326.2677 0.0000 -4088.6014 -4098.8078 369451.9076 -4088.6014 -4098.8078 LINE MINIMIZER BRACKET: DX 4.50027e-05 0.000405024 DU -0.00708744 0.323131 DUDX -6.19504 121.234 1268.36 PRESSURE: 3643 -4200.02 -29.3076 -94.1245 -29.3076 -4357.86 10.6348 -94.1245 10.6348 -3708.1 GPRESSURE: 3643 -4212.44 -29.8853 -93.4207 -28.363 -4366.41 10.8441 -93.2181 13.0476 -3717.59 ENERGY: 3643 3219.8976 4052.6830 5589.4149 12.9298 -111200.6379 4999.4475 0.0000 0.0000 0.0000 -93326.2651 0.0000 -93326.2651 -93326.2651 0.0000 -4088.6582 -4098.8136 369451.9076 -4088.6582 -4098.8136 LINE MINIMIZER BRACKET: DX 9.78723e-06 0.000405024 DU -0.00262427 0.323131 DUDX 93.517 121.234 1268.36 PRESSURE: 3644 -4200.01 -29.3037 -94.1332 -29.3037 -4357.87 10.6445 -94.1332 10.6445 -3707.92 GPRESSURE: 3644 -4212.48 -29.8705 -93.4345 -28.3549 -4366.45 10.8626 -93.2276 13.0664 -3717.5 ENERGY: 3644 3219.9065 4052.6794 5589.4146 12.9292 -111200.6579 4999.4606 0.0000 0.0000 0.0000 -93326.2677 0.0000 -93326.2677 -93326.2677 0.0000 -4088.6014 -4098.8078 369451.9076 -4088.6014 -4098.8078 LINE MINIMIZER REDUCING GRADIENT FROM 2788.62 TO 2.78862 PRESSURE: 3645 -4201.56 -29.3072 -93.0899 -29.3072 -4357.68 10.9153 -93.0899 10.9153 -3707.76 GPRESSURE: 3645 -4211.73 -29.6586 -92.9905 -28.3135 -4364.45 10.9536 -92.6397 13.0806 -3716.58 ENERGY: 3645 3220.0552 4052.3542 5589.3846 12.9044 -111201.5116 4999.7401 0.0000 0.0000 0.0000 -93327.0730 0.0000 -93327.0730 -93327.0730 0.0000 -4089.0002 -4097.5897 369451.9076 -4089.0002 -4097.5897 PRESSURE: 3646 -4203.39 -29.3527 -92.06 -29.3527 -4357.68 11.1474 -92.06 11.1474 -3707.83 GPRESSURE: 3646 -4211.08 -29.4791 -92.5625 -28.3106 -4362.51 11.0071 -92.0661 13.0523 -3715.74 ENERGY: 3646 3220.4156 4052.1156 5589.3581 12.8811 -111202.4300 5000.0393 0.0000 0.0000 0.0000 -93327.6204 0.0000 -93327.6204 -93327.6204 0.0000 -4089.6314 -4096.4442 369451.9076 -4089.6314 -4096.4442 PRESSURE: 3647 -4207.52 -29.452 -89.9965 -29.452 -4358.23 11.6274 -89.9965 11.6274 -3708.47 GPRESSURE: 3647 -4209.78 -29.1014 -91.6953 -28.2931 -4358.67 11.1284 -90.9172 12.9965 -3714.09 ENERGY: 3647 3221.7719 4051.8978 5589.3155 12.8390 -111204.2823 5000.6983 0.0000 0.0000 0.0000 -93327.7597 0.0000 -93327.7597 -93327.7597 0.0000 -4091.4031 -4094.1791 369451.9076 -4091.4031 -4094.1791 PRESSURE: 3648 -4217.64 -29.7387 -85.7967 -29.7387 -4361.32 12.7108 -85.7967 12.7108 -3712.06 GPRESSURE: 3648 -4207.04 -28.3286 -89.8931 -28.2634 -4351.11 11.4707 -88.5487 12.9677 -3711.17 ENERGY: 3648 3227.0337 4052.5002 5589.2719 12.7731 -111208.0814 5002.2729 0.0000 0.0000 0.0000 -93324.2295 0.0000 -93324.2295 -93324.2295 0.0000 -4097.0091 -4089.7703 369451.9076 -4097.0091 -4089.7703 LINE MINIMIZER BRACKET: DX 0.000740232 0.00148046 DU -0.139348 3.53027 DUDX -1068.48 659.213 4143.74 PRESSURE: 3649 -4205.89 -29.4126 -90.8275 -29.4126 -4357.94 11.4247 -90.8275 11.4247 -3708.15 GPRESSURE: 3649 -4210.35 -29.2524 -92.0618 -28.3026 -4360.16 11.0642 -91.393 13.0034 -3714.74 ENERGY: 3649 3221.1436 4051.9414 5589.3304 12.8547 -111203.5858 5000.4322 0.0000 0.0000 0.0000 -93327.8835 0.0000 -93327.8835 -93327.8835 0.0000 -4090.6610 -4095.0839 369451.9076 -4090.6610 -4095.0839 LINE MINIMIZER BRACKET: DX 0.000452331 0.000287901 DU -0.263105 0.123758 DUDX -1068.48 -13.791 659.213 PRESSURE: 3650 -4206.05 -29.4263 -90.7592 -29.4263 -4357.96 11.4472 -90.7592 11.4472 -3708.19 GPRESSURE: 3650 -4210.29 -29.2481 -92.04 -28.3124 -4360.01 11.0732 -91.3605 13.0058 -3714.69 TIMING: 3650 CPU: 41.1666, 0.010914/step Wall: 41.1666, 0.010914/step, 0.00106108 hours remaining, 3786.484375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3650 3221.2007 4051.9347 5589.3288 12.8531 -111203.6568 5000.4583 0.0000 0.0000 0.0000 -93327.8813 0.0000 -93327.8813 -93327.8813 0.0000 -4090.7321 -4094.9946 369451.9076 -4090.7321 -4094.9946 LINE MINIMIZER BRACKET: DX 0.000452331 2.87901e-05 DU -0.263105 0.0022002 DUDX -1068.48 -13.791 53.4844 PRESSURE: 3651 -4205.92 -29.414 -90.8233 -29.414 -4357.94 11.4293 -90.8233 11.4293 -3708.16 GPRESSURE: 3651 -4210.35 -29.2523 -92.062 -28.3036 -4360.15 11.0674 -91.3924 13.0062 -3714.74 ENERGY: 3651 3221.1493 4051.9407 5589.3302 12.8545 -111203.5990 5000.4348 0.0000 0.0000 0.0000 -93327.8894 0.0000 -93327.8894 -93327.8894 0.0000 -4090.6744 -4095.0813 369451.9076 -4090.6744 -4095.0813 LINE MINIMIZER BRACKET: DX 2.87901e-06 2.59111e-05 DU -0.00593507 0.00813528 DUDX -13.791 -7.07649 53.4844 PRESSURE: 3652 -4205.92 -29.4219 -90.8187 -29.4219 -4357.94 11.4324 -90.8187 11.4324 -3708.17 GPRESSURE: 3652 -4210.34 -29.2584 -92.0617 -28.3112 -4360.13 11.0692 -91.3909 13.0075 -3714.74 ENERGY: 3652 3221.1544 4051.9401 5589.3301 12.8544 -111203.6007 5000.4372 0.0000 0.0000 0.0000 -93327.8846 0.0000 -93327.8846 -93327.8846 0.0000 -4090.6758 -4095.0683 369451.9076 -4090.6758 -4095.0683 LINE MINIMIZER BRACKET: DX 2.87901e-06 2.59111e-06 DU -0.00593507 0.00485303 DUDX -13.791 -7.07649 -1.0052 PRESSURE: 3653 -4205.92 -29.414 -90.8233 -29.414 -4357.94 11.4293 -90.8233 11.4293 -3708.16 GPRESSURE: 3653 -4210.35 -29.2523 -92.062 -28.3036 -4360.15 11.0674 -91.3924 13.0062 -3714.74 ENERGY: 3653 3221.1493 4051.9407 5589.3302 12.8545 -111203.5990 5000.4348 0.0000 0.0000 0.0000 -93327.8894 0.0000 -93327.8894 -93327.8894 0.0000 -4090.6744 -4095.0813 369451.9076 -4090.6744 -4095.0813 LINE MINIMIZER REDUCING GRADIENT FROM 2963.81 TO 2.96381 PRESSURE: 3654 -4207.03 -28.2329 -90.3606 -28.2329 -4359.56 11.0652 -90.3606 11.0652 -3721.06 GPRESSURE: 3654 -4206.03 -28.9219 -93.7459 -28.0023 -4357.82 10.2073 -92.41 12.423 -3719.61 ENERGY: 3654 3221.6894 4051.2048 5589.2835 12.8509 -111205.2434 5001.0062 0.0000 0.0000 0.0000 -93329.2087 0.0000 -93329.2087 -93329.2087 0.0000 -4095.8843 -4094.4830 369451.9076 -4095.8843 -4094.4830 PRESSURE: 3655 -4208.8 -27.0652 -89.952 -27.0652 -4361.93 10.6841 -89.952 10.6841 -3734.86 GPRESSURE: 3655 -4201.67 -28.5711 -95.4837 -27.6809 -4355.59 9.33917 -93.4785 11.825 -3724.71 ENERGY: 3655 3223.3834 4050.8442 5589.2485 12.8539 -111206.9429 5001.6555 0.0000 0.0000 0.0000 -93328.9574 0.0000 -93328.9574 -93328.9574 0.0000 -4101.8634 -4093.9910 369451.9076 -4101.8634 -4093.9910 LINE MINIMIZER BRACKET: DX 0.000722456 0.000722456 DU -1.31926 0.251261 DUDX -2963.81 -743.678 1484.1 PRESSURE: 3656 -4207.57 -27.8117 -90.2133 -27.8117 -4360.29 10.9336 -90.2133 10.9336 -3725.67 GPRESSURE: 3656 -4204.55 -28.7824 -94.3295 -27.8746 -4357.05 9.9079 -92.766 12.2173 -3721.32 ENERGY: 3656 3222.1368 4051.0398 5589.2703 12.8512 -111205.8224 5001.2185 0.0000 0.0000 0.0000 -93329.3058 0.0000 -93329.3058 -93329.3058 0.0000 -4097.8413 -4094.3086 369451.9076 -4097.8413 -4094.3086 LINE MINIMIZER BRACKET: DX 0.000246126 0.000476331 DU -0.0971461 0.348407 DUDX -743.678 14.4167 1484.1 PRESSURE: 3657 -4207.53 -27.8536 -90.2332 -27.8536 -4360.23 10.95 -90.2332 10.95 -3725.2 GPRESSURE: 3657 -4204.71 -28.7964 -94.2763 -27.8874 -4357.14 9.94044 -92.7355 12.2416 -3721.15 ENERGY: 3657 3222.0860 4051.0543 5589.2716 12.8511 -111205.7744 5001.1968 0.0000 0.0000 0.0000 -93329.3145 0.0000 -93329.3145 -93329.3145 0.0000 -4097.6522 -4094.3358 369451.9076 -4097.6522 -4094.3358 LINE MINIMIZER BRACKET: DX 0.000221513 2.46126e-05 DU -0.105812 0.00866608 DUDX -743.678 -61.4417 14.4167 PRESSURE: 3658 -4207.53 -27.8504 -90.2311 -27.8504 -4360.23 10.948 -90.2311 10.948 -3725.25 GPRESSURE: 3658 -4204.7 -28.7959 -94.2814 -27.8871 -4357.13 9.93695 -92.7384 12.2387 -3721.17 ENERGY: 3658 3222.0911 4051.0529 5589.2714 12.8511 -111205.7791 5001.1990 0.0000 0.0000 0.0000 -93329.3137 0.0000 -93329.3137 -93329.3137 0.0000 -4097.6711 -4094.3330 369451.9076 -4097.6711 -4094.3330 LINE MINIMIZER BRACKET: DX 0.000221513 2.46126e-06 DU -0.105812 0.000792886 DUDX -743.678 -61.4417 -53.8395 PRESSURE: 3659 -4207.53 -27.8536 -90.2332 -27.8536 -4360.23 10.95 -90.2332 10.95 -3725.2 GPRESSURE: 3659 -4204.71 -28.7964 -94.2763 -27.8874 -4357.14 9.94044 -92.7355 12.2416 -3721.15 ENERGY: 3659 3222.0860 4051.0543 5589.2716 12.8511 -111205.7744 5001.1968 0.0000 0.0000 0.0000 -93329.3145 0.0000 -93329.3145 -93329.3145 0.0000 -4097.6522 -4094.3358 369451.9076 -4097.6522 -4094.3358 LINE MINIMIZER REDUCING GRADIENT FROM 2748.48 TO 2.74848 PRESSURE: 3660 -4207.58 -28.5365 -89.4041 -28.5365 -4361.91 10.1345 -89.4041 10.1345 -3721.89 GPRESSURE: 3660 -4204.78 -29.2806 -93.5277 -28.6616 -4357.95 9.39686 -91.4352 11.8639 -3716.89 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3660 3222.1722 4050.2014 5589.2471 12.8368 -111206.1027 5001.4606 0.0000 0.0000 0.0000 -93330.1845 0.0000 -93330.1845 -93330.1845 0.0000 -4097.1278 -4093.2039 369451.9076 -4097.1278 -4093.2039 PRESSURE: 3661 -4207.73 -29.2216 -88.6226 -29.2216 -4363.71 9.39304 -88.6226 9.39304 -3718.66 GPRESSURE: 3661 -4204.77 -29.7537 -92.8287 -29.4261 -4358.72 8.92975 -90.1868 11.5659 -3712.55 ENERGY: 3661 3222.5247 4049.4394 5589.2252 12.8246 -111206.3639 5001.7419 0.0000 0.0000 0.0000 -93330.6081 0.0000 -93330.6081 -93330.6081 0.0000 -4096.7008 -4092.0130 369451.9076 -4096.7008 -4092.0130 PRESSURE: 3662 -4208.75 -30.6215 -86.9631 -30.6215 -4367.8 7.81313 -86.9631 7.81313 -3712.81 GPRESSURE: 3662 -4205.01 -30.7039 -91.3412 -30.9639 -4360.28 7.89974 -87.6001 10.8691 -3704.03 ENERGY: 3662 3224.0288 4048.1879 5589.1896 12.8063 -111206.9880 5002.3575 0.0000 0.0000 0.0000 -93330.4178 0.0000 -93330.4178 -93330.4178 0.0000 -4096.4553 -4089.7749 369451.9076 -4096.4553 -4089.7749 LINE MINIMIZER BRACKET: DX 0.000372176 0.000744352 DU -0.423584 0.190244 DUDX -1738.97 -728.433 1295.51 PRESSURE: 3663 -4208.02 -29.729 -88.0272 -29.729 -4365.14 8.78131 -88.0272 8.78131 -3716.42 GPRESSURE: 3663 -4204.85 -30.1014 -92.2969 -29.9899 -4359.28 8.52161 -89.2478 11.2835 -3709.39 ENERGY: 3663 3222.9571 4048.9338 5589.2108 12.8169 -111206.5895 5001.9614 0.0000 0.0000 0.0000 -93330.7094 0.0000 -93330.7094 -93330.7094 0.0000 -4096.5263 -4091.1732 369451.9076 -4096.5263 -4091.1732 LINE MINIMIZER BRACKET: DX 0.000275509 0.000468843 DU -0.101338 0.291583 DUDX -728.433 20.1572 1295.51 PRESSURE: 3664 -4207.99 -29.6842 -88.0858 -29.6842 -4365.02 8.83507 -88.0858 8.83507 -3716.64 GPRESSURE: 3664 -4204.84 -30.0732 -92.3485 -29.9398 -4359.25 8.55527 -89.3414 11.3041 -3709.71 ENERGY: 3664 3222.9073 4048.9822 5589.2122 12.8176 -111206.5743 5001.9390 0.0000 0.0000 0.0000 -93330.7160 0.0000 -93330.7160 -93330.7160 0.0000 -4096.5473 -4091.2647 369451.9076 -4096.5473 -4091.2647 LINE MINIMIZER BRACKET: DX 0.000247958 2.75509e-05 DU -0.107916 0.0065779 DUDX -728.433 -54.7888 20.1572 PRESSURE: 3665 -4207.98 -29.6883 -88.0854 -29.6883 -4365.03 8.82835 -88.0854 8.82835 -3716.61 GPRESSURE: 3665 -4204.83 -30.0757 -92.3489 -29.9445 -4359.25 8.55069 -89.3374 11.3006 -3709.67 ENERGY: 3665 3222.9122 4048.9773 5589.2121 12.8175 -111206.5729 5001.9413 0.0000 0.0000 0.0000 -93330.7125 0.0000 -93330.7125 -93330.7125 0.0000 -4096.5421 -4091.2525 369451.9076 -4096.5421 -4091.2525 LINE MINIMIZER BRACKET: DX 0.000247958 2.75509e-06 DU -0.107916 0.0034858 DUDX -728.433 -54.7888 -47.2512 PRESSURE: 3666 -4207.99 -29.6842 -88.0858 -29.6842 -4365.02 8.83507 -88.0858 8.83507 -3716.64 GPRESSURE: 3666 -4204.84 -30.0732 -92.3485 -29.9398 -4359.25 8.55528 -89.3413 11.3041 -3709.71 ENERGY: 3666 3222.9073 4048.9822 5589.2122 12.8176 -111206.5743 5001.9390 0.0000 0.0000 0.0000 -93330.7160 0.0000 -93330.7160 -93330.7160 0.0000 -4096.5473 -4091.2647 369451.9076 -4096.5473 -4091.2647 LINE MINIMIZER REDUCING GRADIENT FROM 2715.22 TO 2.71522 PRESSURE: 3667 -4207.95 -29.8163 -88.3829 -29.8163 -4365.33 9.51599 -88.3829 9.51599 -3717.54 GPRESSURE: 3667 -4206.01 -29.3946 -91.8358 -29.5571 -4360.06 9.01015 -88.6624 11.7377 -3711.95 ENERGY: 3667 3222.7202 4048.1705 5589.1899 12.8357 -111206.6873 5002.1891 0.0000 0.0000 0.0000 -93331.5819 0.0000 -93331.5819 -93331.5819 0.0000 -4096.9371 -4092.6733 369451.9076 -4096.9371 -4092.6733 PRESSURE: 3668 -4207.98 -29.9363 -88.664 -29.9363 -4365.68 10.1869 -88.664 10.1869 -3718.63 GPRESSURE: 3668 -4207.09 -28.6979 -91.3084 -29.1596 -4360.77 9.45766 -87.972 12.1599 -3714.22 ENERGY: 3668 3222.7410 4047.4400 5589.1712 12.8562 -111206.7425 5002.4563 0.0000 0.0000 0.0000 -93332.0779 0.0000 -93332.0779 -93332.0779 0.0000 -4097.4290 -4094.0287 369451.9076 -4097.4290 -4094.0287 PRESSURE: 3669 -4208.6 -30.1907 -89.322 -30.1907 -4367 11.4835 -89.322 11.4835 -3721.28 GPRESSURE: 3669 -4209.33 -27.3151 -90.3562 -28.3584 -4362.36 10.3121 -86.6837 12.9707 -3718.77 ENERGY: 3669 3223.4067 4046.2226 5589.1441 12.9041 -111206.9116 5003.0423 0.0000 0.0000 0.0000 -93332.1917 0.0000 -93332.1917 -93332.1917 0.0000 -4098.9617 -4096.8232 369451.9076 -4098.9617 -4096.8232 PRESSURE: 3670 -4211.93 -30.6311 -90.5083 -30.6311 -4371.56 14.0354 -90.5083 14.0354 -3728.74 GPRESSURE: 3670 -4214 -24.4203 -88.3458 -26.6247 -4365.65 12.0094 -83.9902 14.5656 -3728.16 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3670 3227.2366 4044.7632 5589.1315 13.0281 -111207.3450 5004.4264 0.0000 0.0000 0.0000 -93328.7593 0.0000 -93328.7593 -93328.7593 0.0000 -4104.0751 -4102.6030 369451.9076 -4104.0751 -4102.6030 LINE MINIMIZER BRACKET: DX 0.000733923 0.00146785 DU -0.113826 3.43246 DUDX -1031.01 656.051 4044.05 PRESSURE: 3671 -4208.31 -30.0848 -89.046 -30.0848 -4366.4 10.9343 -89.046 10.9343 -3720.13 GPRESSURE: 3671 -4208.46 -27.8725 -90.7302 -28.6815 -4361.73 9.93933 -87.1965 12.6174 -3716.93 ENERGY: 3671 3223.0373 4046.6758 5589.1533 12.8836 -111206.8583 5002.7970 0.0000 0.0000 0.0000 -93332.3113 0.0000 -93332.3113 -93332.3113 0.0000 -4098.2794 -4095.7064 369451.9076 -4098.2794 -4095.7064 LINE MINIMIZER BRACKET: DX 0.000437126 0.000296798 DU -0.23342 0.119594 DUDX -1031.01 -26.6393 656.051 PRESSURE: 3672 -4208.34 -30.0933 -89.0736 -30.0933 -4366.46 10.977 -89.0736 10.977 -3720.24 GPRESSURE: 3672 -4208.56 -27.8151 -90.6925 -28.647 -4361.79 9.96395 -87.1442 12.6397 -3717.12 ENERGY: 3672 3223.0681 4046.6281 5589.1523 12.8856 -111206.8701 5002.8210 0.0000 0.0000 0.0000 -93332.3150 0.0000 -93332.3150 -93332.3150 0.0000 -4098.3495 -4095.8246 369451.9076 -4098.3495 -4095.8246 LINE MINIMIZER BRACKET: DX 2.96798e-05 0.000267118 DU -0.00362972 0.123224 DUDX -26.6393 41.5695 656.051 PRESSURE: 3673 -4208.34 -30.091 -89.0715 -30.091 -4366.45 10.9696 -89.0715 10.9696 -3720.23 GPRESSURE: 3673 -4208.55 -27.821 -90.6988 -28.65 -4361.78 9.95862 -87.1521 12.6347 -3717.1 ENERGY: 3673 3223.0641 4046.6341 5589.1524 12.8853 -111206.8680 5002.8179 0.0000 0.0000 0.0000 -93332.3140 0.0000 -93332.3140 -93332.3140 0.0000 -4098.3400 -4095.8090 369451.9076 -4098.3400 -4095.8090 LINE MINIMIZER BRACKET: DX 3.76459e-06 0.000267118 DU -0.000915942 0.123224 DUDX 32.9261 41.5695 656.051 PRESSURE: 3674 -4208.34 -30.0933 -89.0736 -30.0933 -4366.46 10.977 -89.0736 10.977 -3720.24 GPRESSURE: 3674 -4208.56 -27.8151 -90.6925 -28.647 -4361.79 9.96394 -87.1442 12.6397 -3717.12 ENERGY: 3674 3223.0681 4046.6281 5589.1523 12.8856 -111206.8700 5002.8210 0.0000 0.0000 0.0000 -93332.3149 0.0000 -93332.3149 -93332.3149 0.0000 -4098.3495 -4095.8246 369451.9076 -4098.3495 -4095.8246 LINE MINIMIZER REDUCING GRADIENT FROM 2895.97 TO 2.89597 PRESSURE: 3675 -4208.51 -29.5665 -89.707 -29.5665 -4367.69 12.9022 -89.707 12.9022 -3722.52 GPRESSURE: 3675 -4207.91 -26.7386 -91.0549 -28.0041 -4364.07 10.8771 -88.2729 13.9903 -3720.04 ENERGY: 3675 3222.8571 4046.2117 5589.1006 12.9423 -111207.7921 5003.0520 0.0000 0.0000 0.0000 -93333.6285 0.0000 -93333.6285 -93333.6285 0.0000 -4099.5734 -4097.3363 369451.9076 -4099.5734 -4097.3363 PRESSURE: 3676 -4209.44 -28.9554 -90.1976 -28.9554 -4369.56 14.7935 -90.1976 14.7935 -3725.68 GPRESSURE: 3676 -4207.33 -25.5547 -91.2797 -27.2628 -4366.32 11.7553 -89.2571 15.3027 -3723.16 ENERGY: 3676 3223.5548 4046.1139 5589.0627 13.0077 -111208.7580 5003.3573 0.0000 0.0000 0.0000 -93333.6616 0.0000 -93333.6616 -93333.6616 0.0000 -4101.5572 -4098.9358 369451.9076 -4101.5572 -4098.9358 PRESSURE: 3677 -4213.45 -27.5761 -91.2891 -27.5761 -4375.39 18.5663 -91.2891 18.5663 -3734.09 GPRESSURE: 3677 -4206.28 -22.9992 -91.8653 -25.5818 -4370.93 13.5222 -91.3597 17.9157 -3729.47 ENERGY: 3677 3227.6834 4046.8752 5589.0285 13.1648 -111210.6712 5004.1961 0.0000 0.0000 0.0000 -93329.7232 0.0000 -93329.7232 -93329.7232 0.0000 -4107.6469 -4102.2305 369451.9076 -4107.6469 -4102.2305 LINE MINIMIZER BRACKET: DX 0.000688172 0.00137634 DU -0.0331162 3.93841 DUDX -990.772 919.287 4758.24 PRESSURE: 3678 -4208.94 -29.2615 -89.9763 -29.2615 -4368.6 13.8976 -89.9763 13.8976 -3724.05 GPRESSURE: 3678 -4207.63 -26.133 -91.1811 -27.6322 -4365.26 11.3396 -88.7992 14.6822 -3721.63 ENERGY: 3678 3223.1099 4046.1206 5589.0790 12.9755 -111208.3022 5003.2029 0.0000 0.0000 0.0000 -93333.8143 0.0000 -93333.8143 -93333.8143 0.0000 -4100.5289 -4098.1750 369451.9076 -4100.5289 -4098.1750 LINE MINIMIZER BRACKET: DX 0.000361202 0.00032697 DU -0.185835 0.152718 DUDX -990.772 11.3362 919.287 PRESSURE: 3679 -4208.88 -29.303 -89.9517 -29.303 -4368.51 13.8002 -89.9517 13.8002 -3723.89 GPRESSURE: 3679 -4207.66 -26.205 -91.1702 -27.6804 -4365.15 11.2959 -88.749 14.6149 -3721.47 ENERGY: 3679 3223.0733 4046.1258 5589.0810 12.9721 -111208.2530 5003.1868 0.0000 0.0000 0.0000 -93333.8139 0.0000 -93333.8139 -93333.8139 0.0000 -4100.4263 -4098.0921 369451.9076 -4100.4263 -4098.0921 LINE MINIMIZER BRACKET: DX 3.61202e-05 0.00032697 DU -0.000416934 0.152718 DUDX -88.9167 11.3362 919.287 PRESSURE: 3680 -4208.92 -29.2782 -89.9751 -29.2782 -4368.58 13.873 -89.9751 13.873 -3724 GPRESSURE: 3680 -4207.64 -26.1573 -91.1829 -27.6504 -4365.24 11.3285 -88.7917 14.6647 -3721.58 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3680 3223.1006 4046.1218 5589.0795 12.9747 -111208.2914 5003.1989 0.0000 0.0000 0.0000 -93333.8159 0.0000 -93333.8159 -93333.8159 0.0000 -4100.5047 -4098.1560 369451.9076 -4100.5047 -4098.1560 LINE MINIMIZER BRACKET: DX 2.71717e-05 8.94843e-06 DU -0.00198082 0.00156389 DUDX -88.9167 -13.5049 11.3362 PRESSURE: 3681 -4208.92 -29.2769 -89.9741 -29.2769 -4368.59 13.8764 -89.9741 13.8764 -3724.01 GPRESSURE: 3681 -4207.64 -26.155 -91.1815 -27.6489 -4365.24 11.3306 -88.7913 14.6675 -3721.59 ENERGY: 3681 3223.1015 4046.1217 5589.0794 12.9748 -111208.2906 5003.1993 0.0000 0.0000 0.0000 -93333.8139 0.0000 -93333.8139 -93333.8139 0.0000 -4100.5051 -4098.1559 369451.9076 -4100.5051 -4098.1559 LINE MINIMIZER BRACKET: DX 2.71717e-05 8.94843e-07 DU -0.00198082 0.00202715 DUDX -88.9167 -13.5049 -11.024 PRESSURE: 3682 -4208.92 -29.2782 -89.9751 -29.2782 -4368.58 13.873 -89.9751 13.873 -3724 GPRESSURE: 3682 -4207.64 -26.1573 -91.1829 -27.6504 -4365.24 11.3285 -88.7917 14.6647 -3721.58 ENERGY: 3682 3223.1006 4046.1218 5589.0795 12.9747 -111208.2914 5003.1989 0.0000 0.0000 0.0000 -93333.8159 0.0000 -93333.8159 -93333.8159 0.0000 -4100.5047 -4098.1560 369451.9076 -4100.5047 -4098.1560 LINE MINIMIZER REDUCING GRADIENT FROM 2664.54 TO 2.66454 PRESSURE: 3683 -4210.67 -29.335 -89.0113 -29.335 -4365.04 13.0713 -89.0113 13.0713 -3718.35 GPRESSURE: 3683 -4207.17 -27.0784 -90.3795 -29.2864 -4360.18 10.5573 -89.383 13.8773 -3713.59 ENERGY: 3683 3223.2873 4046.7767 5589.0452 12.9625 -111210.1221 5003.0457 0.0000 0.0000 0.0000 -93335.0049 0.0000 -93335.0049 -93335.0049 0.0000 -4098.0186 -4093.6485 369451.9076 -4098.0186 -4093.6485 PRESSURE: 3684 -4213.13 -29.4258 -88.1103 -29.4258 -4362.27 12.2402 -88.1103 12.2402 -3713.47 GPRESSURE: 3684 -4206.79 -28.0283 -89.643 -30.9451 -4355.3 9.76915 -90.042 13.0669 -3705.75 ENERGY: 3684 3224.4117 4047.7621 5589.0205 12.9555 -111212.0507 5002.9587 0.0000 0.0000 0.0000 -93334.9423 0.0000 -93334.9423 -93334.9423 0.0000 -4096.2890 -4089.2785 369451.9076 -4096.2890 -4089.2785 LINE MINIMIZER BRACKET: DX 0.000715626 0.000715626 DU -1.18899 0.062541 DUDX -2664.54 -800.918 1065.53 PRESSURE: 3685 -4211.72 -29.3656 -88.6358 -29.3656 -4363.7 12.702 -88.6358 12.702 -3716.06 GPRESSURE: 3685 -4207.02 -27.4968 -90.0776 -30.0242 -4357.96 10.2062 -89.7086 13.5194 -3710.06 ENERGY: 3685 3223.6780 4047.1800 5589.0329 12.9587 -111210.9942 5002.9982 0.0000 0.0000 0.0000 -93335.1464 0.0000 -93335.1464 -93335.1464 0.0000 -4097.1607 -4091.6777 369451.9076 -4097.1607 -4091.6777 LINE MINIMIZER BRACKET: DX 0.000322611 0.000393015 DU -0.141574 0.204115 DUDX -800.918 40.077 1065.53 PRESSURE: 3686 -4211.62 -29.3507 -88.667 -29.3507 -4363.82 12.7443 -88.667 12.7443 -3716.27 GPRESSURE: 3686 -4207.04 -27.4435 -90.1013 -29.9385 -4358.17 10.246 -89.669 13.561 -3710.4 ENERGY: 3686 3223.6304 4047.1366 5589.0340 12.9590 -111210.9020 5003.0023 0.0000 0.0000 0.0000 -93335.1396 0.0000 -93335.1396 -93335.1396 0.0000 -4097.2353 -4091.8689 369451.9076 -4097.2353 -4091.8689 LINE MINIMIZER BRACKET: DX 3.22611e-05 0.000393015 DU -0.00680893 0.204115 DUDX -44.0623 40.077 1065.53 PRESSURE: 3687 -4211.71 -29.3625 -88.6367 -29.3625 -4363.71 12.7068 -88.6367 12.7068 -3716.08 GPRESSURE: 3687 -4207.02 -27.4898 -90.0776 -30.0138 -4357.98 10.2109 -89.7023 13.524 -3710.09 ENERGY: 3687 3223.6732 4047.1756 5589.0330 12.9587 -111210.9841 5002.9986 0.0000 0.0000 0.0000 -93335.1450 0.0000 -93335.1450 -93335.1450 0.0000 -4097.1672 -4091.6959 369451.9076 -4097.1672 -4091.6959 LINE MINIMIZER BRACKET: DX 3.22611e-06 0.000393015 DU -0.00144718 0.204115 DUDX 31.6791 40.077 1065.53 PRESSURE: 3688 -4211.72 -29.3656 -88.6358 -29.3656 -4363.7 12.702 -88.6358 12.702 -3716.06 GPRESSURE: 3688 -4207.02 -27.4968 -90.0775 -30.0242 -4357.96 10.2062 -89.7086 13.5194 -3710.06 ENERGY: 3688 3223.6780 4047.1800 5589.0329 12.9587 -111210.9942 5002.9982 0.0000 0.0000 0.0000 -93335.1464 0.0000 -93335.1464 -93335.1464 0.0000 -4097.1607 -4091.6777 369451.9076 -4097.1607 -4091.6777 LINE MINIMIZER REDUCING GRADIENT FROM 2564.31 TO 2.56431 PRESSURE: 3689 -4210.33 -29.2492 -89.3586 -29.2492 -4361.86 13.1732 -89.3586 13.1732 -3718.86 GPRESSURE: 3689 -4205.93 -27.8287 -90.2884 -30.508 -4355.56 10.6183 -90.3592 13.4667 -3711.93 ENERGY: 3689 3223.3058 4047.7740 5589.0356 12.9503 -111211.8831 5002.9083 0.0000 0.0000 0.0000 -93335.9090 0.0000 -93335.9090 -93335.9090 0.0000 -4097.0179 -4091.1428 369451.9076 -4097.0179 -4091.1428 PRESSURE: 3690 -4209.09 -29.1206 -90.0827 -29.1206 -4360.07 13.626 -90.0827 13.626 -3721.86 GPRESSURE: 3690 -4204.85 -28.1471 -90.5032 -30.9778 -4353.07 11.0121 -91.0072 13.3997 -3713.87 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3690 3223.1500 4048.4388 5589.0405 12.9444 -111212.7534 5002.8340 0.0000 0.0000 0.0000 -93336.3458 0.0000 -93336.3458 -93336.3458 0.0000 -4097.0085 -4090.5974 369451.9076 -4097.0085 -4090.5974 PRESSURE: 3691 -4207.08 -28.8346 -91.5199 -28.8346 -4357.06 14.5378 -91.5199 14.5378 -3728.4 GPRESSURE: 3691 -4202.75 -28.756 -90.9295 -31.891 -4348.24 11.811 -92.2928 13.2757 -3717.85 ENERGY: 3691 3223.4873 4049.9805 5589.0568 12.9398 -111214.5605 5002.7328 0.0000 0.0000 0.0000 -93336.3634 0.0000 -93336.3634 -93336.3634 0.0000 -4097.5173 -4089.6151 369451.9076 -4097.5173 -4089.6151 PRESSURE: 3692 -4204.89 -28.1903 -94.4168 -28.1903 -4352.79 16.3825 -94.4168 16.3825 -3743.29 GPRESSURE: 3692 -4198.66 -29.907 -91.8191 -33.6321 -4338.63 13.4533 -94.8729 13.0706 -3725.91 ENERGY: 3692 3226.7599 4053.9128 5589.1150 12.9595 -111218.1330 5002.7240 0.0000 0.0000 0.0000 -93332.6618 0.0000 -93332.6618 -93332.6618 0.0000 -4100.3220 -4087.7334 369451.9076 -4100.3220 -4087.7334 LINE MINIMIZER BRACKET: DX 0.000709556 0.00141911 DU -0.0175965 3.70159 DUDX -860.154 845.815 4267.62 PRESSURE: 3693 -4207.99 -28.9734 -90.8404 -28.9734 -4358.46 14.0748 -90.8404 14.0748 -3725.14 GPRESSURE: 3693 -4203.77 -28.4609 -90.7421 -31.4466 -4350.59 11.4015 -91.6875 13.3142 -3715.9 ENERGY: 3693 3223.2153 4049.1963 5589.0478 12.9408 -111213.6824 5002.7740 0.0000 0.0000 0.0000 -93336.5082 0.0000 -93336.5082 -93336.5082 0.0000 -4097.1935 -4090.0866 369451.9076 -4097.1935 -4090.0866 LINE MINIMIZER BRACKET: DX 0.000364884 0.000344672 DU -0.162448 0.144851 DUDX -860.154 16.8959 845.815 PRESSURE: 3694 -4208.08 -28.9882 -90.7642 -28.9882 -4358.61 14.0216 -90.7642 14.0216 -3724.79 GPRESSURE: 3694 -4203.87 -28.4281 -90.7169 -31.4003 -4350.84 11.3542 -91.6195 13.3144 -3715.69 ENERGY: 3694 3223.1985 4049.1171 5589.0470 12.9411 -111213.5841 5002.7792 0.0000 0.0000 0.0000 -93336.5012 0.0000 -93336.5012 -93336.5012 0.0000 -4097.1621 -4090.1317 369451.9076 -4097.1621 -4090.1317 LINE MINIMIZER BRACKET: DX 3.64884e-05 0.000344672 DU -0.00703667 0.144851 DUDX -70.8549 16.8959 845.815 PRESSURE: 3695 -4207.99 -28.9712 -90.8306 -28.9712 -4358.47 14.071 -90.8306 14.071 -3725.1 GPRESSURE: 3695 -4203.78 -28.4541 -90.7372 -31.438 -4350.62 11.3983 -91.6781 13.3159 -3715.88 ENERGY: 3695 3223.2135 4049.1883 5589.0477 12.9408 -111213.6718 5002.7745 0.0000 0.0000 0.0000 -93336.5068 0.0000 -93336.5068 -93336.5068 0.0000 -4097.1894 -4090.0903 369451.9076 -4097.1894 -4090.0903 LINE MINIMIZER BRACKET: DX 3.64884e-06 0.000344672 DU -0.00139872 0.144851 DUDX 8.12346 16.8959 845.815 PRESSURE: 3696 -4207.99 -28.9734 -90.8404 -28.9734 -4358.46 14.0747 -90.8404 14.0747 -3725.14 GPRESSURE: 3696 -4203.77 -28.4609 -90.7421 -31.4465 -4350.59 11.4015 -91.6874 13.3142 -3715.9 ENERGY: 3696 3223.2153 4049.1963 5589.0478 12.9408 -111213.6824 5002.7740 0.0000 0.0000 0.0000 -93336.5082 0.0000 -93336.5082 -93336.5082 0.0000 -4097.1935 -4090.0866 369451.9076 -4097.1935 -4090.0866 LINE MINIMIZER REDUCING GRADIENT FROM 3067.42 TO 3.06742 PRESSURE: 3697 -4203.6 -28.5765 -89.8843 -28.5765 -4359.24 13.4565 -89.8843 13.4565 -3717.66 GPRESSURE: 3697 -4202.85 -27.8283 -88.4469 -31.1245 -4353.3 11.1915 -89.1685 12.0451 -3713.65 ENERGY: 3697 3222.1177 4050.3732 5589.0382 12.9028 -111214.8586 5002.5370 0.0000 0.0000 0.0000 -93337.8897 0.0000 -93337.8897 -93337.8897 0.0000 -4093.5010 -4089.9323 369451.9076 -4093.5010 -4089.9323 PRESSURE: 3698 -4199.84 -28.1447 -88.9488 -28.1447 -4360.73 12.8907 -88.9488 12.8907 -3710.84 GPRESSURE: 3698 -4201.9 -27.169 -86.1831 -30.7695 -4356.04 11.0389 -86.6719 10.8291 -3711.39 ENERGY: 3698 3221.8065 4051.8655 5589.0400 12.8789 -111216.0218 5002.3768 0.0000 0.0000 0.0000 -93338.0541 0.0000 -93338.0541 -93338.0541 0.0000 -4090.4688 -4089.7760 369451.9076 -4090.4688 -4089.7760 PRESSURE: 3699 -4194.37 -27.2926 -87.008 -27.2926 -4365.91 11.5965 -87.008 11.5965 -3699.64 GPRESSURE: 3699 -4200.11 -25.8837 -81.6254 -30.0812 -4361.71 10.5983 -81.6179 8.2616 -3707.33 ENERGY: 3699 3223.5450 4055.7970 5589.0775 12.8732 -111218.5593 5002.2937 0.0000 0.0000 0.0000 -93334.9729 0.0000 -93334.9729 -93334.9729 0.0000 -4086.6418 -4089.7166 369451.9076 -4086.6418 -4089.7166 LINE MINIMIZER BRACKET: DX 0.000643286 0.00128657 DU -0.164417 3.08125 DUDX -1246.62 576.626 4237.67 PRESSURE: 3700 -4201.03 -28.2693 -89.272 -28.2693 -4360.11 13.0751 -89.272 13.0751 -3713.16 GPRESSURE: 3700 -4202.19 -27.3714 -86.9645 -30.8676 -4355.06 11.0792 -87.536 11.2376 -3712.21 TIMING: 3700 CPU: 41.7081, 0.0108295/step Wall: 41.7081, 0.0108295/step, 0.000902456 hours remaining, 3786.484375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3700 3221.8253 4051.3128 5589.0381 12.8856 -111215.6112 5002.4235 0.0000 0.0000 0.0000 -93338.1259 0.0000 -93338.1259 -93338.1259 0.0000 -4091.4351 -4089.8202 369451.9076 -4091.4351 -4089.8202 LINE MINIMIZER BRACKET: DX 0.000420425 0.00022286 DU -0.236252 0.0718349 DUDX -1246.62 -55.351 576.626 PRESSURE: 3701 -4200.92 -28.2617 -89.2314 -28.2617 -4360.18 13.0562 -89.2314 13.0562 -3712.92 GPRESSURE: 3701 -4202.17 -27.3563 -86.8786 -30.8626 -4355.17 11.075 -87.4416 11.1958 -3712.12 ENERGY: 3701 3221.8192 4051.3664 5589.0382 12.8849 -111215.6558 5002.4184 0.0000 0.0000 0.0000 -93338.1288 0.0000 -93338.1288 -93338.1288 0.0000 -4091.3384 -4089.8193 369451.9076 -4091.3384 -4089.8193 LINE MINIMIZER BRACKET: DX 2.2286e-05 0.000200574 DU -0.00281939 0.0746543 DUDX -55.351 7.83123 576.626 PRESSURE: 3702 -4200.93 -28.2632 -89.2338 -28.2632 -4360.17 13.0584 -89.2338 13.0584 -3712.94 GPRESSURE: 3702 -4202.17 -27.3585 -86.8855 -30.8635 -4355.15 11.0757 -87.4494 11.2004 -3712.13 ENERGY: 3702 3221.8198 4051.3610 5589.0382 12.8849 -111215.6492 5002.4189 0.0000 0.0000 0.0000 -93338.1265 0.0000 -93338.1265 -93338.1265 0.0000 -4091.3459 -4089.8171 369451.9076 -4091.3459 -4089.8171 LINE MINIMIZER BRACKET: DX 2.2286e-06 0.000200574 DU -0.00231757 0.0746543 DUDX 1.51767 7.83123 576.626 PRESSURE: 3703 -4200.92 -28.2617 -89.2314 -28.2617 -4360.18 13.0562 -89.2314 13.0562 -3712.92 GPRESSURE: 3703 -4202.17 -27.3563 -86.8786 -30.8626 -4355.17 11.0749 -87.4416 11.1958 -3712.12 ENERGY: 3703 3221.8192 4051.3664 5589.0382 12.8849 -111215.6558 5002.4184 0.0000 0.0000 0.0000 -93338.1288 0.0000 -93338.1288 -93338.1288 0.0000 -4091.3384 -4089.8193 369451.9076 -4091.3384 -4089.8193 LINE MINIMIZER REDUCING GRADIENT FROM 2655.99 TO 2.65599 PRESSURE: 3704 -4201.16 -26.9485 -89.3057 -26.9485 -4355.72 10.5121 -89.3057 10.5121 -3705.38 GPRESSURE: 3704 -4206.67 -25.859 -86.9185 -29.4438 -4356.87 9.90181 -87.1382 9.45496 -3711.6 ENERGY: 3704 3221.0426 4051.6230 5588.9790 12.8551 -111216.2579 5002.4145 0.0000 0.0000 0.0000 -93339.3436 0.0000 -93339.3436 -93339.3436 0.0000 -4087.4205 -4091.7112 369451.9076 -4087.4205 -4091.7112 PRESSURE: 3705 -4201.88 -25.5813 -89.3204 -25.5813 -4351.82 7.88176 -89.3204 7.88176 -3698.61 GPRESSURE: 3705 -4211.07 -24.3116 -86.9139 -27.9744 -4358.56 8.65352 -86.7813 7.63154 -3711.25 ENERGY: 3705 3221.1291 4052.1944 5588.9288 12.8313 -111216.8606 5002.4794 0.0000 0.0000 0.0000 -93339.2977 0.0000 -93339.2977 -93339.2977 0.0000 -4084.1050 -4093.6262 369451.9076 -4084.1050 -4093.6262 LINE MINIMIZER BRACKET: DX 0.000686079 0.000686079 DU -1.21479 0.0458982 DUDX -2655.99 -864.423 930 PRESSURE: 3706 -4201.42 -26.342 -89.3135 -26.342 -4353.82 9.31172 -89.3135 9.31172 -3702.17 GPRESSURE: 3706 -4208.7 -25.1716 -86.9164 -28.7878 -4357.63 9.34092 -86.9727 8.6277 -3711.44 ENERGY: 3706 3220.9754 4051.8490 5588.9546 12.8433 -111216.5327 5002.4360 0.0000 0.0000 0.0000 -93339.4743 0.0000 -93339.4743 -93339.4743 0.0000 -4085.8019 -4092.5918 369451.9076 -4085.8019 -4092.5918 LINE MINIMIZER BRACKET: DX 0.000318398 0.000367681 DU -0.130743 0.176642 DUDX -864.423 -32.0914 930 PRESSURE: 3707 -4201.46 -26.2781 -89.3232 -26.2781 -4353.61 9.16171 -89.3232 9.16171 -3701.81 GPRESSURE: 3707 -4208.94 -25.0978 -86.9247 -28.7184 -4357.73 9.2645 -86.9624 8.52102 -3711.43 ENERGY: 3707 3220.9796 4051.8795 5588.9519 12.8420 -111216.5690 5002.4394 0.0000 0.0000 0.0000 -93339.4765 0.0000 -93339.4765 -93339.4765 0.0000 -4085.6281 -4092.6984 369451.9076 -4085.6281 -4092.6984 LINE MINIMIZER BRACKET: DX 3.67681e-05 0.000330913 DU -0.00222259 0.178864 DUDX -32.0914 64.0836 930 PRESSURE: 3708 -4201.44 -26.293 -89.3177 -26.293 -4353.67 9.20189 -89.3177 9.20189 -3701.91 GPRESSURE: 3708 -4208.87 -25.1152 -86.9191 -28.7348 -4357.71 9.28541 -86.9628 8.54996 -3711.44 ENERGY: 3708 3220.9783 4051.8716 5588.9526 12.8424 -111216.5631 5002.4385 0.0000 0.0000 0.0000 -93339.4798 0.0000 -93339.4798 -93339.4798 0.0000 -4085.6763 -4092.6744 369451.9076 -4085.6763 -4092.6744 LINE MINIMIZER BRACKET: DX 2.73078e-05 9.46031e-06 DU -0.00548301 0.00326043 DUDX -32.0914 39.3462 64.0836 PRESSURE: 3709 -4201.44 -26.2944 -89.3195 -26.2944 -4353.7 9.21286 -89.3195 9.21286 -3701.94 GPRESSURE: 3709 -4208.85 -25.1174 -86.9211 -28.7368 -4357.71 9.29097 -86.9659 8.55778 -3711.45 ENERGY: 3709 3220.9780 4051.8693 5588.9528 12.8425 -111216.5637 5002.4382 0.0000 0.0000 0.0000 -93339.4830 0.0000 -93339.4830 -93339.4830 0.0000 -4085.6926 -4092.6700 369451.9076 -4085.6926 -4092.6700 LINE MINIMIZER BRACKET: DX 2.4577e-05 2.73078e-06 DU -0.00867473 0.00319172 DUDX -32.0914 32.2165 39.3462 PRESSURE: 3710 -4201.44 -26.2986 -89.3198 -26.2986 -4353.71 9.22094 -89.3198 9.22094 -3701.97 GPRESSURE: 3710 -4208.84 -25.1222 -86.9217 -28.7413 -4357.7 9.29407 -86.9677 8.56302 -3711.45 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3710 3220.9777 4051.8672 5588.9530 12.8426 -111216.5614 5002.4380 0.0000 0.0000 0.0000 -93339.4830 0.0000 -93339.4830 -93339.4830 0.0000 -4085.7043 -4092.6629 369451.9076 -4085.7043 -4092.6629 LINE MINIMIZER BRACKET: DX 2.4577e-06 2.73078e-06 DU -1.59878e-05 0.00319172 DUDX 25.7896 32.2165 39.3462 PRESSURE: 3711 -4201.44 -26.2944 -89.3195 -26.2944 -4353.7 9.21286 -89.3195 9.21286 -3701.94 GPRESSURE: 3711 -4208.85 -25.1174 -86.9211 -28.7368 -4357.71 9.29097 -86.9659 8.55777 -3711.45 ENERGY: 3711 3220.9780 4051.8693 5588.9528 12.8425 -111216.5638 5002.4382 0.0000 0.0000 0.0000 -93339.4830 0.0000 -93339.4830 -93339.4830 0.0000 -4085.6926 -4092.6700 369451.9076 -4085.6926 -4092.6700 LINE MINIMIZER REDUCING GRADIENT FROM 2567.87 TO 2.56787 PRESSURE: 3712 -4200.93 -26.961 -89.1718 -26.961 -4352.43 9.37158 -89.1718 9.37158 -3706.35 GPRESSURE: 3712 -4208.79 -25.8856 -87.1379 -28.9833 -4358.32 9.99485 -87.1594 9.25339 -3715.29 ENERGY: 3712 3220.6547 4051.7482 5588.9273 12.8445 -111216.8378 5002.4716 0.0000 0.0000 0.0000 -93340.1915 0.0000 -93340.1915 -93340.1915 0.0000 -4086.5743 -4094.1343 369451.9076 -4086.5743 -4094.1343 PRESSURE: 3713 -4200.61 -27.6727 -89.059 -27.6727 -4351.34 9.56594 -89.059 9.56594 -3710.97 GPRESSURE: 3713 -4208.78 -26.7061 -87.3901 -29.2741 -4358.96 10.7428 -87.3896 9.99611 -3719.2 ENERGY: 3713 3220.5547 4051.6953 5588.9041 12.8481 -111217.1476 5002.5218 0.0000 0.0000 0.0000 -93340.6237 0.0000 -93340.6237 -93340.6237 0.0000 -4087.6384 -4095.6469 369451.9076 -4087.6384 -4095.6469 PRESSURE: 3714 -4200.28 -29.083 -88.8173 -29.083 -4349.64 9.91861 -88.8173 9.91861 -3720.65 GPRESSURE: 3714 -4208.65 -28.3282 -87.8848 -29.8396 -4360.32 12.2252 -87.8384 11.4624 -3727.07 ENERGY: 3714 3221.0249 4051.7939 5588.8643 12.8597 -111217.7579 5002.6740 0.0000 0.0000 0.0000 -93340.5410 0.0000 -93340.5410 -93340.5410 0.0000 -4090.1907 -4098.6805 369451.9076 -4090.1907 -4098.6805 LINE MINIMIZER BRACKET: DX 0.000341153 0.000682305 DU -0.432151 0.082699 DUDX -1677.89 -786.892 998.603 PRESSURE: 3715 -4200.37 -28.2675 -88.9619 -28.2675 -4350.49 9.73641 -88.9619 9.73641 -3715.05 GPRESSURE: 3715 -4208.7 -27.3921 -87.6111 -29.5021 -4359.51 11.4005 -87.5909 10.6449 -3722.56 ENERGY: 3715 3220.6486 4051.7046 5588.8857 12.8524 -111217.3774 5002.5792 0.0000 0.0000 0.0000 -93340.7068 0.0000 -93340.7068 -93340.7068 0.0000 -4088.6370 -4096.9211 369451.9076 -4088.6370 -4096.9211 LINE MINIMIZER BRACKET: DX 0.000295618 0.000386687 DU -0.083162 0.165861 DUDX -786.892 -13.8768 998.603 PRESSURE: 3716 -4200.34 -28.3386 -88.9391 -28.3386 -4350.4 9.75298 -88.9391 9.75298 -3715.58 GPRESSURE: 3716 -4208.68 -27.4744 -87.6303 -29.5253 -4359.59 11.4811 -87.6076 10.7241 -3722.99 ENERGY: 3716 3220.6733 4051.7096 5588.8835 12.8530 -111217.4042 5002.5877 0.0000 0.0000 0.0000 -93340.6971 0.0000 -93340.6971 -93340.6971 0.0000 -4088.7723 -4097.0851 369451.9076 -4088.7723 -4097.0851 LINE MINIMIZER BRACKET: DX 0.000295618 3.86687e-05 DU -0.083162 0.00969954 DUDX -786.892 -13.8768 87.2657 PRESSURE: 3717 -4200.37 -28.275 -88.9613 -28.275 -4350.48 9.73787 -88.9613 9.73787 -3715.1 GPRESSURE: 3717 -4208.69 -27.4009 -87.6148 -29.5048 -4359.51 11.4083 -87.5942 10.6528 -3722.6 ENERGY: 3717 3220.6510 4051.7050 5588.8855 12.8524 -111217.3792 5002.5801 0.0000 0.0000 0.0000 -93340.7051 0.0000 -93340.7051 -93340.7051 0.0000 -4088.6495 -4096.9364 369451.9076 -4088.6495 -4096.9364 LINE MINIMIZER BRACKET: DX 0.000295618 3.86687e-06 DU -0.083162 0.00171048 DUDX -786.892 -13.8768 -3.75696 PRESSURE: 3718 -4200.37 -28.2675 -88.9619 -28.2675 -4350.49 9.73641 -88.9619 9.73641 -3715.05 GPRESSURE: 3718 -4208.7 -27.3921 -87.6112 -29.5021 -4359.51 11.4005 -87.5909 10.6449 -3722.56 ENERGY: 3718 3220.6486 4051.7046 5588.8857 12.8524 -111217.3774 5002.5792 0.0000 0.0000 0.0000 -93340.7068 0.0000 -93340.7068 -93340.7068 0.0000 -4088.6370 -4096.9211 369451.9076 -4088.6370 -4096.9211 LINE MINIMIZER REDUCING GRADIENT FROM 2783.01 TO 2.78301 PRESSURE: 3719 -4201.68 -28.4105 -88.3667 -28.4105 -4351.84 9.62997 -88.3667 9.62997 -3715.21 GPRESSURE: 3719 -4208.04 -27.5039 -87.0959 -28.9596 -4359.06 11.3773 -87.2066 10.6277 -3720.13 ENERGY: 3719 3220.7546 4051.3644 5588.8726 12.8499 -111217.7367 5002.3818 0.0000 0.0000 0.0000 -93341.5134 0.0000 -93341.5134 -93341.5134 0.0000 -4089.5765 -4095.7428 369451.9076 -4089.5765 -4095.7428 PRESSURE: 3720 -4203.22 -28.553 -87.8676 -28.553 -4353.3 9.47547 -87.8676 9.47547 -3715.54 GPRESSURE: 3720 -4207.47 -27.6235 -86.6817 -28.4205 -4358.58 11.3122 -86.9183 10.5666 -3717.72 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3720 3221.0046 4051.0829 5588.8623 12.8505 -111218.1233 5002.2029 0.0000 0.0000 0.0000 -93342.1201 0.0000 -93342.1201 -93342.1201 0.0000 -4090.6866 -4094.5898 369451.9076 -4090.6866 -4094.5898 PRESSURE: 3721 -4206.59 -28.7588 -86.7462 -28.7588 -4356.68 9.18405 -86.7462 9.18405 -3716.55 GPRESSURE: 3721 -4206.19 -27.7847 -85.7488 -27.2673 -4357.63 11.2171 -86.2281 10.4739 -3712.83 ENERGY: 3721 3221.9368 4050.6958 5588.8506 12.8605 -111218.8416 5001.9021 0.0000 0.0000 0.0000 -93342.5957 0.0000 -93342.5957 -93342.5957 0.0000 -4093.2740 -4092.2165 369451.9076 -4093.2740 -4092.2165 PRESSURE: 3722 -4215.16 -29.0137 -84.3285 -29.0137 -4365.38 8.72303 -84.3285 8.72303 -3720.47 GPRESSURE: 3722 -4203.71 -28.0043 -83.7496 -24.8402 -4355.85 11.2092 -84.7077 10.4513 -3703.29 ENERGY: 3722 3225.5362 4050.6258 5588.8624 12.9166 -111220.4662 5001.5381 0.0000 0.0000 0.0000 -93340.9871 0.0000 -93340.9871 -93340.9871 0.0000 -4100.3384 -4087.6152 369451.9076 -4100.3384 -4087.6152 LINE MINIMIZER BRACKET: DX 0.000652204 0.00130441 DU -0.475634 1.60862 DUDX -1443.39 -98.015 2615.88 PRESSURE: 3723 -4207.35 -28.7786 -86.5061 -28.7786 -4357.43 9.12494 -86.5061 9.12494 -3716.8 GPRESSURE: 3723 -4205.95 -27.7965 -85.5471 -27.0184 -4357.43 11.1986 -86.0765 10.4554 -3711.84 ENERGY: 3723 3222.1925 4050.6465 5588.8497 12.8640 -111218.9861 5001.8513 0.0000 0.0000 0.0000 -93342.5821 0.0000 -93342.5821 -93342.5821 0.0000 -4093.8602 -4091.7395 369451.9076 -4093.8602 -4091.7395 LINE MINIMIZER BRACKET: DX 0.000652204 0.000130441 DU -0.475634 0.0136358 DUDX -1443.39 -98.015 171.791 PRESSURE: 3724 -4206.77 -28.7722 -86.6855 -28.7722 -4356.84 9.18206 -86.6855 9.18206 -3716.61 GPRESSURE: 3724 -4206.13 -27.7956 -85.6975 -27.2163 -4357.56 11.2255 -86.1885 10.4815 -3712.6 ENERGY: 3724 3221.9965 4050.6830 5588.8504 12.8613 -111218.8694 5001.8895 0.0000 0.0000 0.0000 -93342.5886 0.0000 -93342.5886 -93342.5886 0.0000 -4093.4063 -4092.0935 369451.9076 -4093.4063 -4092.0935 LINE MINIMIZER BRACKET: DX 0.000652204 3.15604e-05 DU -0.475634 0.00707503 DUDX -1443.39 -98.015 -32.8129 PRESSURE: 3725 -4206.59 -28.7588 -86.7462 -28.7588 -4356.68 9.18405 -86.7462 9.18405 -3716.55 GPRESSURE: 3725 -4206.19 -27.7847 -85.7488 -27.2673 -4357.63 11.2171 -86.2281 10.4739 -3712.83 ENERGY: 3725 3221.9368 4050.6958 5588.8506 12.8605 -111218.8416 5001.9021 0.0000 0.0000 0.0000 -93342.5957 0.0000 -93342.5957 -93342.5957 0.0000 -4093.2740 -4092.2165 369451.9076 -4093.2740 -4092.2165 LINE MINIMIZER REDUCING GRADIENT FROM 3078.63 TO 3.07863 PRESSURE: 3726 -4212.21 -27.883 -87.4945 -27.883 -4358.61 8.99407 -87.4945 8.99407 -3717.17 GPRESSURE: 3726 -4207.66 -27.2422 -85.8879 -25.8258 -4355.21 10.2971 -86.4856 9.39952 -3709.72 ENERGY: 3726 3222.4522 4049.4266 5588.8478 12.8795 -111219.2470 5001.8112 0.0000 0.0000 0.0000 -93343.8297 0.0000 -93343.8297 -93343.8297 0.0000 -4095.9991 -4090.8646 369451.9076 -4095.9991 -4090.8646 PRESSURE: 3727 -4218.7 -26.9362 -88.3179 -26.9362 -4361.38 8.87305 -88.3179 8.87305 -3718.66 GPRESSURE: 3727 -4209.37 -26.65 -86.1199 -24.3312 -4352.98 9.48114 -86.8255 8.41622 -3706.86 ENERGY: 3727 3223.8423 4048.4440 5588.8564 12.9085 -111219.8588 5001.8059 0.0000 0.0000 0.0000 -93344.0017 0.0000 -93344.0017 -93344.0017 0.0000 -4099.5787 -4089.7383 369451.9076 -4099.5787 -4089.7383 PRESSURE: 3728 -4233.39 -24.9452 -90.002 -24.9452 -4368.68 8.37375 -90.002 8.37375 -3723.56 GPRESSURE: 3728 -4212.64 -25.429 -86.6547 -21.2937 -4348.37 7.67568 -87.5554 6.27256 -3701.22 ENERGY: 3728 3229.2533 4047.3400 5588.9079 12.9967 -111220.9910 5002.0677 0.0000 0.0000 0.0000 -93340.4254 0.0000 -93340.4254 -93340.4254 0.0000 -4108.5466 -4087.4066 369451.9076 -4108.5466 -4087.4066 LINE MINIMIZER BRACKET: DX 0.000622468 0.00124494 DU -0.171999 3.57626 DUDX -1104.95 876.853 4873.13 PRESSURE: 3729 -4216.15 -27.2858 -88.0212 -27.2858 -4360.24 8.91117 -88.0212 8.91117 -3718.02 GPRESSURE: 3729 -4208.7 -26.8625 -86.0472 -24.8879 -4353.82 9.78222 -86.7128 8.77913 -3707.95 ENERGY: 3729 3223.2107 4048.7838 5588.8517 12.8963 -111219.6194 5001.7976 0.0000 0.0000 0.0000 -93344.0793 0.0000 -93344.0793 -93344.0793 0.0000 -4098.1356 -4090.1577 369451.9076 -4098.1356 -4090.1577 LINE MINIMIZER BRACKET: DX 0.000385811 0.000236658 DU -0.249546 0.0775471 DUDX -1104.95 122.394 876.853 PRESSURE: 3730 -4215.73 -27.343 -87.9712 -27.343 -4360.07 8.91101 -87.9712 8.91101 -3717.91 GPRESSURE: 3730 -4208.58 -26.8976 -86.0332 -24.979 -4353.96 9.825 -86.6928 8.83177 -3708.12 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3730 3223.1197 4048.8431 5588.8512 12.8944 -111219.5751 5001.7974 0.0000 0.0000 0.0000 -93344.0693 0.0000 -93344.0693 -93344.0693 0.0000 -4097.9036 -4090.2205 369451.9076 -4097.9036 -4090.2205 LINE MINIMIZER BRACKET: DX 3.85811e-05 0.000236658 DU -0.00997586 0.0775471 DUDX -0.549798 122.394 876.853 LINE MINIMIZER REDUCING GRADIENT FROM 2703.58 TO 2.70358 PRESSURE: 3731 -4214.45 -29.5294 -86.8132 -29.5294 -4360.9 8.81774 -86.8132 8.81774 -3721.38 GPRESSURE: 3731 -4208 -29.1452 -84.9439 -26.5002 -4356.62 9.96348 -85.045 9.18764 -3712.42 ENERGY: 3731 3223.0227 4047.4484 5588.8657 12.9042 -111219.4666 5002.0099 0.0000 0.0000 0.0000 -93345.2157 0.0000 -93345.2157 -93345.2157 0.0000 -4098.9112 -4092.3489 369451.9076 -4098.9112 -4092.3489 PRESSURE: 3732 -4213.73 -31.6288 -85.6188 -31.6288 -4362.41 8.67028 -85.6188 8.67028 -3725.64 GPRESSURE: 3732 -4207.4 -31.3154 -83.8375 -27.9427 -4359.4 10.0765 -83.377 9.51508 -3716.98 ENERGY: 3732 3223.7761 4046.3192 5588.8880 12.9190 -111219.4495 5002.2999 0.0000 0.0000 0.0000 -93345.2473 0.0000 -93345.2473 -93345.2473 0.0000 -4100.5943 -4094.5913 369451.9076 -4100.5943 -4094.5913 PRESSURE: 3733 -4213.98 -35.7462 -83.3776 -35.7462 -4367.28 8.24294 -83.3776 8.24294 -3736.05 GPRESSURE: 3733 -4206.2 -35.6299 -81.8357 -30.7834 -4365.06 10.254 -80.2426 10.1049 -3726.33 ENERGY: 3733 3227.8385 4044.8584 5588.9561 12.9635 -111219.4911 5003.1277 0.0000 0.0000 0.0000 -93341.7469 0.0000 -93341.7469 -93341.7469 0.0000 -4105.7685 -4099.1986 369451.9076 -4105.7685 -4099.1986 LINE MINIMIZER BRACKET: DX 0.000645824 0.00129165 DU -0.0315864 3.50041 DUDX -889.812 930.316 4598.55 PRESSURE: 3734 -4214 -30.6371 -86.1561 -30.6371 -4361.63 8.74423 -86.1561 8.74423 -3723.53 GPRESSURE: 3734 -4207.68 -30.2884 -84.3297 -27.2625 -4358.09 10.0228 -84.1364 9.36012 -3714.8 ENERGY: 3734 3223.3121 4046.8225 5588.8764 12.9114 -111219.4545 5002.1523 0.0000 0.0000 0.0000 -93345.3799 0.0000 -93345.3799 -93345.3799 0.0000 -4099.7193 -4093.5206 369451.9076 -4099.7193 -4093.5206 LINE MINIMIZER BRACKET: DX 0.00033904 0.000306784 DU -0.16414 0.132554 DUDX -889.812 64.7046 930.316 PRESSURE: 3735 -4214.03 -30.541 -86.2296 -30.541 -4361.53 8.76148 -86.2296 8.76148 -3723.31 GPRESSURE: 3735 -4207.71 -30.1888 -84.3984 -27.2013 -4357.92 10.0266 -84.2352 9.35334 -3714.56 ENERGY: 3735 3223.2726 4046.8818 5588.8752 12.9106 -111219.4482 5002.1370 0.0000 0.0000 0.0000 -93345.3709 0.0000 -93345.3709 -93345.3709 0.0000 -4099.6234 -4093.3955 369451.9076 -4099.6234 -4093.3955 LINE MINIMIZER BRACKET: DX 3.3904e-05 0.000306784 DU -0.00897889 0.132554 DUDX -30.8016 64.7046 930.316 PRESSURE: 3736 -4214.01 -30.627 -86.1656 -30.627 -4361.62 8.74567 -86.1656 8.74567 -3723.51 GPRESSURE: 3736 -4207.69 -30.2778 -84.3389 -27.256 -4358.07 10.0229 -84.1485 9.35928 -3714.78 ENERGY: 3736 3223.3081 4046.8284 5588.8763 12.9113 -111219.4564 5002.1507 0.0000 0.0000 0.0000 -93345.3816 0.0000 -93345.3816 -93345.3816 0.0000 -4099.7123 -4093.5107 369451.9076 -4099.7123 -4093.5107 LINE MINIMIZER BRACKET: DX 3.05136e-05 3.3904e-06 DU -0.0107572 0.00177832 DUDX -30.8016 55.1545 64.7046 PRESSURE: 3737 -4214.02 -30.6169 -86.1738 -30.6169 -4361.61 8.74619 -86.1738 8.74619 -3723.49 GPRESSURE: 3737 -4207.7 -30.2677 -84.3468 -27.2489 -4358.05 10.0219 -84.1589 9.35756 -3714.76 ENERGY: 3737 3223.3044 4046.8337 5588.8762 12.9112 -111219.4604 5002.1493 0.0000 0.0000 0.0000 -93345.3855 0.0000 -93345.3855 -93345.3855 0.0000 -4099.7084 -4093.5042 369451.9076 -4099.7084 -4093.5042 LINE MINIMIZER BRACKET: DX 2.74622e-05 3.05136e-06 DU -0.0146364 0.00387924 DUDX -30.8016 46.5596 55.1545 PRESSURE: 3738 -4214.02 -30.6092 -86.1814 -30.6092 -4361.6 8.7487 -86.1814 8.7487 -3723.48 GPRESSURE: 3738 -4207.7 -30.2603 -84.3537 -27.2443 -4358.03 10.0233 -84.1686 9.35819 -3714.74 ENERGY: 3738 3223.3012 4046.8385 5588.8761 12.9111 -111219.4574 5002.1481 0.0000 0.0000 0.0000 -93345.3824 0.0000 -93345.3824 -93345.3824 0.0000 -4099.6980 -4093.4914 369451.9076 -4099.6980 -4093.4914 LINE MINIMIZER BRACKET: DX 2.74622e-06 3.05136e-06 DU -0.00311869 0.00387924 DUDX 38.8334 46.5596 55.1545 PRESSURE: 3739 -4214.02 -30.6169 -86.1738 -30.6169 -4361.61 8.74619 -86.1738 8.74619 -3723.49 GPRESSURE: 3739 -4207.7 -30.2677 -84.3468 -27.2489 -4358.05 10.0219 -84.1589 9.35756 -3714.76 ENERGY: 3739 3223.3044 4046.8337 5588.8762 12.9112 -111219.4604 5002.1493 0.0000 0.0000 0.0000 -93345.3855 0.0000 -93345.3855 -93345.3855 0.0000 -4099.7084 -4093.5042 369451.9076 -4099.7084 -4093.5042 LINE MINIMIZER REDUCING GRADIENT FROM 2839.14 TO 2.83914 PRESSURE: 3740 -4212.78 -29.6624 -86.7675 -29.6624 -4357.73 7.9314 -86.7675 7.9314 -3718.86 GPRESSURE: 3740 -4210.11 -29.0103 -85.7785 -25.9278 -4357.95 9.20877 -85.2189 8.57033 -3714.53 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3740 3223.0939 4045.7646 5588.8860 12.8817 -111219.3735 5002.0644 0.0000 0.0000 0.0000 -93346.6829 0.0000 -93346.6829 -93346.6829 0.0000 -4096.4580 -4094.1984 369451.9076 -4096.4580 -4094.1984 PRESSURE: 3741 -4212.13 -28.664 -87.4608 -28.664 -4354.52 7.03493 -87.4608 7.03493 -3714.87 GPRESSURE: 3741 -4212.53 -27.7233 -87.3362 -24.5729 -4357.92 8.348 -86.4044 7.73397 -3714.36 ENERGY: 3741 3223.5541 4044.9505 5588.9049 12.8601 -111219.3386 5002.0627 0.0000 0.0000 0.0000 -93347.0063 0.0000 -93347.0063 -93347.0063 0.0000 -4093.8393 -4094.9367 369451.9076 -4093.8393 -4094.9367 PRESSURE: 3742 -4212.4 -26.521 -88.6381 -26.521 -4349.83 5.3208 -88.6381 5.3208 -3708.64 GPRESSURE: 3742 -4217.18 -25.0557 -90.3233 -21.7558 -4357.75 6.80102 -88.6295 6.22132 -3714.09 ENERGY: 3742 3226.4937 4044.0879 5588.9700 12.8403 -111219.2403 5002.3263 0.0000 0.0000 0.0000 -93344.5219 0.0000 -93344.5219 -93344.5219 0.0000 -4090.2922 -4096.3410 369451.9076 -4090.2922 -4096.3410 LINE MINIMIZER BRACKET: DX 0.000616464 0.00123293 DU -0.323411 2.48439 DUDX -1232.79 382.278 3649.1 PRESSURE: 3743 -4212.24 -28.8754 -87.3102 -28.8754 -4355.14 7.21821 -87.3102 7.21821 -3715.65 GPRESSURE: 3743 -4212.03 -27.994 -87.0015 -24.8588 -4357.92 8.52067 -86.1489 7.90156 -3714.39 ENERGY: 3743 3223.4012 4045.1008 5588.9002 12.8640 -111219.3449 5002.0560 0.0000 0.0000 0.0000 -93347.0227 0.0000 -93347.0227 -93347.0227 0.0000 -4094.3423 -4094.7807 369451.9076 -4094.3423 -4094.7807 LINE MINIMIZER BRACKET: DX 0.000486537 0.000129926 DU -0.339767 0.0163564 DUDX -1232.79 40.9139 382.278 PRESSURE: 3744 -4212.25 -28.941 -87.2369 -28.941 -4355.39 7.29148 -87.2369 7.29148 -3715.92 GPRESSURE: 3744 -4211.82 -28.0826 -86.8606 -24.9538 -4357.93 8.59242 -86.0365 7.96861 -3714.37 ENERGY: 3744 3223.3517 4045.1601 5588.8985 12.8655 -111219.3325 5002.0544 0.0000 0.0000 0.0000 -93347.0023 0.0000 -93347.0023 -93347.0023 0.0000 -4094.5217 -4094.7065 369451.9076 -4094.5217 -4094.7065 LINE MINIMIZER BRACKET: DX 4.86537e-05 0.000129926 DU -0.0204253 0.0163564 DUDX -86.7373 40.9139 382.278 PRESSURE: 3745 -4212.25 -28.882 -87.307 -28.882 -4355.17 7.22619 -87.307 7.22619 -3715.68 GPRESSURE: 3745 -4212.02 -28.003 -86.9909 -24.868 -4357.92 8.52885 -86.1418 7.90884 -3714.39 ENERGY: 3745 3223.3961 4045.1067 5588.9000 12.8641 -111219.3479 5002.0558 0.0000 0.0000 0.0000 -93347.0252 0.0000 -93347.0252 -93347.0252 0.0000 -4094.3645 -4094.7777 369451.9076 -4094.3645 -4094.7777 LINE MINIMIZER BRACKET: DX 4.37884e-05 4.86537e-06 DU -0.0229648 0.00253953 DUDX -86.7373 28.1395 40.9139 PRESSURE: 3746 -4212.25 -28.8897 -87.3048 -28.8897 -4355.2 7.23429 -87.3048 7.23429 -3715.71 GPRESSURE: 3746 -4212 -28.0127 -86.9825 -24.8784 -4357.93 8.53664 -86.1363 7.91626 -3714.39 ENERGY: 3746 3223.3915 4045.1120 5588.8998 12.8643 -111219.3507 5002.0556 0.0000 0.0000 0.0000 -93347.0275 0.0000 -93347.0275 -93347.0275 0.0000 -4094.3846 -4094.7753 369451.9076 -4094.3846 -4094.7753 LINE MINIMIZER BRACKET: DX 3.94095e-05 4.37884e-06 DU -0.0252479 0.00228313 DUDX -86.7373 16.6503 28.1395 PRESSURE: 3747 -4212.25 -28.8914 -87.2971 -28.8914 -4355.22 7.24005 -87.2971 7.24005 -3715.72 GPRESSURE: 3747 -4211.98 -28.0162 -86.9696 -24.8828 -4357.93 8.54213 -86.1252 7.92133 -3714.38 ENERGY: 3747 3223.3874 4045.1167 5588.8997 12.8644 -111219.3474 5002.0555 0.0000 0.0000 0.0000 -93347.0237 0.0000 -93347.0237 -93347.0237 0.0000 -4094.3967 -4094.7668 369451.9076 -4094.3967 -4094.7668 LINE MINIMIZER BRACKET: DX 3.94095e-06 4.37884e-06 DU -0.00385688 0.00228313 DUDX 6.30534 16.6503 28.1395 PRESSURE: 3748 -4212.25 -28.8897 -87.3048 -28.8897 -4355.2 7.23429 -87.3048 7.23429 -3715.71 GPRESSURE: 3748 -4212 -28.0127 -86.9825 -24.8784 -4357.93 8.53665 -86.1363 7.91625 -3714.39 ENERGY: 3748 3223.3915 4045.1120 5588.8998 12.8643 -111219.3507 5002.0556 0.0000 0.0000 0.0000 -93347.0275 0.0000 -93347.0275 -93347.0275 0.0000 -4094.3846 -4094.7753 369451.9076 -4094.3846 -4094.7753 LINE MINIMIZER REDUCING GRADIENT FROM 2657.96 TO 2.65796 PRESSURE: 3749 -4210.91 -27.6996 -85.598 -27.6996 -4355.4 9.0426 -85.598 9.0426 -3714.01 GPRESSURE: 3749 -4210.78 -26.73 -85.7654 -24.3104 -4355.47 8.39667 -85.3461 7.57036 -3711.98 ENERGY: 3749 3223.3389 4045.1393 5588.8903 12.8423 -111220.5794 5002.1654 0.0000 0.0000 0.0000 -93348.2033 0.0000 -93348.2033 -93348.2033 0.0000 -4093.4391 -4092.7437 369451.9076 -4093.4391 -4092.7437 PRESSURE: 3750 -4210.23 -26.4654 -83.8194 -26.4654 -4356.26 10.8831 -83.8194 10.8831 -3712.88 GPRESSURE: 3750 -4209.67 -25.4163 -84.5 -23.7143 -4353.09 8.31795 -84.5104 7.28034 -3709.63 TIMING: 3750 CPU: 42.2558, 0.0109545/step Wall: 42.2558, 0.0109545/step, 0.000760726 hours remaining, 3792.484375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3750 3223.9480 4045.4053 5588.8908 12.8281 -111221.8957 5002.3488 0.0000 0.0000 0.0000 -93348.4746 0.0000 -93348.4746 -93348.4746 0.0000 -4093.1241 -4090.7975 369451.9076 -4093.1241 -4090.7975 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3750 WRITING COORDINATES TO DCD FILE AT STEP 3750 WRITING COORDINATES TO RESTART FILE AT STEP 3750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3751 -4210.43 -23.9049 -80.3176 -23.9049 -4359.55 14.3457 -80.3176 14.3457 -3712.29 GPRESSURE: 3751 -4207.35 -22.7581 -82.0844 -22.4836 -4348.23 8.03834 -82.94 6.53941 -3705.03 ENERGY: 3751 3227.1616 4046.6538 5588.9222 12.8231 -111224.5155 5002.9525 0.0000 0.0000 0.0000 -93346.0024 0.0000 -93346.0024 -93346.0024 0.0000 -4094.0880 -4086.8695 369451.9076 -4094.0880 -4086.8695 LINE MINIMIZER BRACKET: DX 0.000634159 0.00126832 DU -0.271349 2.47224 DUDX -1144.4 377.867 3458.4 PRESSURE: 3752 -4210.36 -26.7647 -84.2468 -26.7647 -4355.97 10.4345 -84.2468 10.4345 -3713.11 GPRESSURE: 3752 -4209.96 -25.7325 -84.805 -23.8623 -4353.6 8.31699 -84.7131 7.3291 -3710.2 ENERGY: 3752 3223.7457 4045.3215 5588.8898 12.8307 -111221.5861 5002.2990 0.0000 0.0000 0.0000 -93348.4994 0.0000 -93348.4994 -93348.4994 0.0000 -4093.1486 -4091.2531 369451.9076 -4093.1486 -4091.2531 LINE MINIMIZER BRACKET: DX 0.000485461 0.000148698 DU -0.296101 0.0247527 DUDX -1144.4 20.0188 377.867 PRESSURE: 3753 -4210.38 -26.8518 -84.3776 -26.8518 -4355.87 10.3122 -84.3776 10.3122 -3713.16 GPRESSURE: 3753 -4210.02 -25.8256 -84.8961 -23.9004 -4353.76 8.34108 -84.7719 7.36921 -3710.34 ENERGY: 3753 3223.6875 4045.2970 5588.8896 12.8317 -111221.4600 5002.2836 0.0000 0.0000 0.0000 -93348.4705 0.0000 -93348.4705 -93348.4705 0.0000 -4093.1368 -4091.3754 369451.9076 -4093.1368 -4091.3754 LINE MINIMIZER BRACKET: DX 4.85461e-05 0.000148698 DU -0.0288555 0.0247527 DUDX -96.7067 20.0188 377.867 PRESSURE: 3754 -4210.37 -26.7732 -84.2599 -26.7732 -4355.96 10.4223 -84.2599 10.4223 -3713.12 GPRESSURE: 3754 -4209.96 -25.7416 -84.814 -23.8659 -4353.62 8.31951 -84.719 7.33305 -3710.22 ENERGY: 3754 3223.7397 4045.3190 5588.8898 12.8308 -111221.5760 5002.2974 0.0000 0.0000 0.0000 -93348.4992 0.0000 -93348.4992 -93348.4992 0.0000 -4093.1499 -4091.2680 369451.9076 -4093.1499 -4091.2680 LINE MINIMIZER BRACKET: DX 4.85461e-06 0.000148698 DU -0.000117526 0.0247527 DUDX 8.33995 20.0188 377.867 PRESSURE: 3755 -4210.36 -26.7647 -84.2468 -26.7647 -4355.97 10.4345 -84.2468 10.4345 -3713.11 GPRESSURE: 3755 -4209.96 -25.7325 -84.805 -23.8623 -4353.6 8.317 -84.7131 7.3291 -3710.2 ENERGY: 3755 3223.7457 4045.3215 5588.8898 12.8307 -111221.5861 5002.2990 0.0000 0.0000 0.0000 -93348.4993 0.0000 -93348.4993 -93348.4993 0.0000 -4093.1486 -4091.2531 369451.9076 -4093.1486 -4091.2531 LINE MINIMIZER REDUCING GRADIENT FROM 2730.71 TO 2.73071 PRESSURE: 3756 -4207.26 -27.6193 -81.8265 -27.6193 -4358.74 10.2773 -81.8265 10.2773 -3716.49 GPRESSURE: 3756 -4204.34 -26.8803 -82.6504 -25.483 -4352.18 8.00132 -82.9718 7.34833 -3710.88 ENERGY: 3756 3223.5187 4046.4806 5588.8723 12.8351 -111224.0758 5002.7108 0.0000 0.0000 0.0000 -93349.6584 0.0000 -93349.6584 -93349.6584 0.0000 -4094.1631 -4089.1345 369451.9076 -4094.1631 -4089.1345 PRESSURE: 3757 -4204.71 -28.3861 -79.3792 -28.3861 -4362.01 10.067 -79.3792 10.067 -3720.5 GPRESSURE: 3757 -4198.73 -27.9658 -80.482 -27.031 -4350.7 7.67043 -81.2125 7.34336 -3711.67 ENERGY: 3757 3224.0199 4047.8822 5588.8651 12.8460 -111226.5732 5003.1963 0.0000 0.0000 0.0000 -93349.7638 0.0000 -93349.7638 -93349.7638 0.0000 -4095.7400 -4087.0357 369451.9076 -4095.7400 -4087.0357 PRESSURE: 3758 -4201.33 -29.9616 -74.5757 -29.9616 -4370.35 9.54056 -74.5757 9.54056 -3730.48 GPRESSURE: 3758 -4187.57 -30.2333 -76.2643 -30.2302 -4347.85 7.00169 -77.8226 7.3054 -3713.7 ENERGY: 3758 3227.2145 4051.4135 5588.8819 12.8871 -111231.7332 5004.4031 0.0000 0.0000 0.0000 -93346.9331 0.0000 -93346.9331 -93346.9331 0.0000 -4100.7199 -4083.0370 369451.9076 -4100.7199 -4083.0370 LINE MINIMIZER BRACKET: DX 0.000616994 0.00123399 DU -0.105325 2.83066 DUDX -1056.8 625.029 4022.37 PRESSURE: 3759 -4205.65 -28.0739 -80.3387 -28.0739 -4360.69 10.1603 -80.3387 10.1603 -3718.86 GPRESSURE: 3759 -4200.95 -27.5241 -81.3281 -26.4078 -4351.31 7.80762 -81.8996 7.3507 -3711.36 ENERGY: 3759 3223.7361 4047.3028 5588.8667 12.8409 -111225.6036 5002.9966 0.0000 0.0000 0.0000 -93349.8604 0.0000 -93349.8604 -93349.8604 0.0000 -4095.0664 -4087.8710 369451.9076 -4095.0664 -4087.8710 LINE MINIMIZER BRACKET: DX 0.000374678 0.000242316 DU -0.201999 0.0966738 DUDX -1056.8 -36.6548 625.029 PRESSURE: 3760 -4205.55 -28.1064 -80.2404 -28.1064 -4360.8 10.1565 -80.2404 10.1565 -3719.02 GPRESSURE: 3760 -4200.72 -27.5692 -81.2415 -26.4706 -4351.23 7.79836 -81.829 7.3559 -3711.39 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3760 3223.7594 4047.3591 5588.8664 12.8414 -111225.6945 5003.0160 0.0000 0.0000 0.0000 -93349.8521 0.0000 -93349.8521 -93349.8521 0.0000 -4095.1235 -4087.7814 369451.9076 -4095.1235 -4087.7814 LINE MINIMIZER BRACKET: DX 0.000374678 2.42316e-05 DU -0.201999 0.008323 DUDX -1056.8 -36.6548 29.4623 PRESSURE: 3761 -4205.64 -28.0756 -80.3274 -28.0756 -4360.7 10.1579 -80.3274 10.1579 -3718.88 GPRESSURE: 3761 -4200.93 -27.5272 -81.3179 -26.4125 -4351.3 7.80465 -81.8915 7.34967 -3711.37 ENERGY: 3761 3223.7384 4047.3084 5588.8666 12.8410 -111225.6161 5002.9985 0.0000 0.0000 0.0000 -93349.8631 0.0000 -93349.8631 -93349.8631 0.0000 -4095.0756 -4087.8655 369451.9076 -4095.0756 -4087.8655 LINE MINIMIZER BRACKET: DX 2.42316e-06 2.18084e-05 DU -0.0026528 0.0109758 DUDX -36.6548 -30.0481 29.4623 PRESSURE: 3762 -4205.64 -28.0776 -80.3183 -28.0776 -4360.71 10.1582 -80.3183 10.1582 -3718.9 GPRESSURE: 3762 -4200.91 -27.5302 -81.3098 -26.417 -4351.29 7.80454 -81.8848 7.35076 -3711.37 ENERGY: 3762 3223.7405 4047.3135 5588.8666 12.8410 -111225.6242 5003.0003 0.0000 0.0000 0.0000 -93349.8623 0.0000 -93349.8623 -93349.8623 0.0000 -4095.0806 -4087.8573 369451.9076 -4095.0806 -4087.8573 LINE MINIMIZER BRACKET: DX 2.42316e-06 2.18084e-06 DU -0.0026528 0.000782763 DUDX -36.6548 -30.0481 -24.1012 PRESSURE: 3763 -4205.64 -28.0756 -80.3274 -28.0756 -4360.7 10.1579 -80.3274 10.1579 -3718.88 GPRESSURE: 3763 -4200.93 -27.5272 -81.3179 -26.4125 -4351.3 7.80464 -81.8916 7.34967 -3711.37 ENERGY: 3763 3223.7384 4047.3084 5588.8666 12.8410 -111225.6161 5002.9985 0.0000 0.0000 0.0000 -93349.8631 0.0000 -93349.8631 -93349.8631 0.0000 -4095.0756 -4087.8655 369451.9076 -4095.0756 -4087.8655 LINE MINIMIZER REDUCING GRADIENT FROM 2995.61 TO 2.99561 PRESSURE: 3764 -4206.56 -27.5806 -83.3085 -27.5806 -4356.94 8.43467 -83.3085 8.43467 -3714.75 GPRESSURE: 3764 -4202.72 -27.7957 -84.2149 -26.9422 -4348.88 7.41655 -85.0535 7.18635 -3710 ENERGY: 3764 3223.3861 4048.3914 5588.8524 12.8321 -111227.9790 5003.4432 0.0000 0.0000 0.0000 -93351.0738 0.0000 -93351.0738 -93351.0738 0.0000 -4092.7496 -4087.1975 369451.9076 -4092.7496 -4087.1975 PRESSURE: 3765 -4208.14 -27.009 -86.3492 -27.009 -4353.89 6.68351 -86.3492 6.68351 -3711.34 GPRESSURE: 3765 -4204.57 -28.0131 -87.1779 -27.4141 -4346.56 7.03883 -88.2815 7.01444 -3708.78 ENERGY: 3765 3223.7333 4049.7119 5588.8480 12.8279 -111230.4425 5003.9625 0.0000 0.0000 0.0000 -93351.3589 0.0000 -93351.3589 -93351.3589 0.0000 -4091.1235 -4086.6352 369451.9076 -4091.1235 -4086.6352 PRESSURE: 3766 -4213.18 -25.7141 -92.4733 -25.7141 -4349.61 3.08604 -92.4733 3.08604 -3706.25 GPRESSURE: 3766 -4208.31 -28.3888 -93.1618 -28.2951 -4341.9 6.24889 -94.7944 6.62439 -3706.42 ENERGY: 3766 3226.5316 4053.0653 5588.8692 12.8336 -111235.4003 5005.2392 0.0000 0.0000 0.0000 -93348.8615 0.0000 -93348.8615 -93348.8615 0.0000 -4089.6797 -4085.5442 369451.9076 -4089.6797 -4085.5442 LINE MINIMIZER BRACKET: DX 0.000588591 0.00117718 DU -0.28504 2.4974 DUDX -1296.86 408.838 3853.31 PRESSURE: 3767 -4207.73 -27.1512 -85.6416 -27.1512 -4354.54 7.08626 -85.6416 7.08626 -3712.08 GPRESSURE: 3767 -4204.14 -27.9719 -86.4882 -27.3151 -4347.1 7.12422 -87.5316 7.05434 -3709.07 ENERGY: 3767 3223.5921 4049.3887 5588.8482 12.8284 -111229.8855 5003.8369 0.0000 0.0000 0.0000 -93351.3913 0.0000 -93351.3913 -93351.3913 0.0000 -4091.4505 -4086.7705 369451.9076 -4091.4505 -4086.7705 LINE MINIMIZER BRACKET: DX 0.000453872 0.000134719 DU -0.317427 0.032387 DUDX -1296.86 17.539 408.838 PRESSURE: 3768 -4207.58 -27.1924 -85.4236 -27.1924 -4354.74 7.21613 -85.4236 7.21613 -3712.32 GPRESSURE: 3768 -4203.99 -27.9522 -86.276 -27.2758 -4347.25 7.14835 -87.2993 7.06151 -3709.16 ENERGY: 3768 3223.5528 4049.2826 5588.8483 12.8287 -111229.6803 5003.7955 0.0000 0.0000 0.0000 -93351.3725 0.0000 -93351.3725 -93351.3725 0.0000 -4091.5493 -4086.7977 369451.9076 -4091.5493 -4086.7977 LINE MINIMIZER BRACKET: DX 4.53872e-05 0.000134719 DU -0.0187954 0.032387 DUDX -114.154 17.539 408.838 PRESSURE: 3769 -4207.72 -27.1579 -85.622 -27.1579 -4354.57 7.09912 -85.622 7.09912 -3712.11 GPRESSURE: 3769 -4204.13 -27.9725 -86.4695 -27.3138 -4347.12 7.12633 -87.5106 7.05502 -3709.09 ENERGY: 3769 3223.5880 4049.3780 5588.8482 12.8284 -111229.8704 5003.8327 0.0000 0.0000 0.0000 -93351.3951 0.0000 -93351.3951 -93351.3951 0.0000 -4091.4659 -4086.7791 369451.9076 -4091.4659 -4086.7791 LINE MINIMIZER BRACKET: DX 4.08485e-05 4.53872e-06 DU -0.0226017 0.00380623 DUDX -114.154 4.3758 17.539 PRESSURE: 3770 -4207.7 -27.1667 -85.6009 -27.1667 -4354.58 7.11248 -85.6009 7.11248 -3712.13 GPRESSURE: 3770 -4204.12 -27.9755 -86.4486 -27.3154 -4347.12 7.13021 -87.4882 7.05739 -3709.09 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3770 3223.5843 4049.3684 5588.8482 12.8285 -111229.8481 5003.8290 0.0000 0.0000 0.0000 -93351.3897 0.0000 -93351.3897 -93351.3897 0.0000 -4091.4706 -4086.7773 369451.9076 -4091.4706 -4086.7773 LINE MINIMIZER BRACKET: DX 4.08485e-06 4.53872e-06 DU -0.00532146 0.00380623 DUDX -7.4806 4.3758 17.539 PRESSURE: 3771 -4207.72 -27.158 -85.6211 -27.158 -4354.57 7.09967 -85.6211 7.09967 -3712.11 GPRESSURE: 3771 -4204.13 -27.972 -86.4686 -27.3132 -4347.12 7.12602 -87.5096 7.05435 -3709.09 ENERGY: 3771 3223.5876 4049.3771 5588.8482 12.8284 -111229.8686 5003.8324 0.0000 0.0000 0.0000 -93351.3950 0.0000 -93351.3950 -93351.3950 0.0000 -4091.4668 -4086.7794 369451.9076 -4091.4668 -4086.7794 LINE MINIMIZER BRACKET: DX 4.08485e-07 4.53872e-06 DU -0.000105668 0.00380623 DUDX 3.18093 4.3758 17.539 PRESSURE: 3772 -4207.72 -27.1579 -85.622 -27.1579 -4354.57 7.09912 -85.622 7.09912 -3712.11 GPRESSURE: 3772 -4204.13 -27.9725 -86.4695 -27.3138 -4347.12 7.12633 -87.5106 7.05502 -3709.09 ENERGY: 3772 3223.5880 4049.3780 5588.8482 12.8284 -111229.8704 5003.8327 0.0000 0.0000 0.0000 -93351.3951 0.0000 -93351.3951 -93351.3951 0.0000 -4091.4659 -4086.7791 369451.9076 -4091.4659 -4086.7791 LINE MINIMIZER REDUCING GRADIENT FROM 2934.24 TO 2.93424 PRESSURE: 3773 -4205.15 -28.1604 -85.4464 -28.1604 -4353.41 7.35571 -85.4464 7.35571 -3709.33 GPRESSURE: 3773 -4206.65 -28.9064 -85.9373 -28.3188 -4350.61 7.88111 -87.252 7.80925 -3710.64 ENERGY: 3773 3222.7449 4049.8137 5588.8377 12.8267 -111231.4614 5004.6207 0.0000 0.0000 0.0000 -93352.6176 0.0000 -93352.6176 -93352.6176 0.0000 -4089.2993 -4089.2985 369451.9076 -4089.2993 -4089.2985 PRESSURE: 3774 -4203.31 -29.125 -85.282 -29.125 -4352.84 7.50101 -85.282 7.50101 -3707.14 GPRESSURE: 3774 -4209.25 -29.8346 -85.4269 -29.3147 -4354.06 8.55729 -87.0109 8.47359 -3712.23 ENERGY: 3774 3222.6009 4050.4750 5588.8347 12.8301 -111233.0754 5005.4777 0.0000 0.0000 0.0000 -93352.8570 0.0000 -93352.8570 -93352.8570 0.0000 -4087.7649 -4091.8473 369451.9076 -4087.7649 -4091.8473 PRESSURE: 3775 -4201.24 -30.8796 -84.9545 -30.8796 -4353.64 7.64921 -84.9545 7.64921 -3704.61 GPRESSURE: 3775 -4214.24 -31.6267 -84.4278 -31.2438 -4361.03 9.81897 -86.5401 9.68487 -3715.59 ENERGY: 3775 3224.4178 4052.4751 5588.8512 12.8521 -111236.2868 5007.4093 0.0000 0.0000 0.0000 -93350.2812 0.0000 -93350.2812 -93350.2812 0.0000 -4086.4963 -4096.9534 369451.9076 -4086.4963 -4096.9534 LINE MINIMIZER BRACKET: DX 0.000585938 0.00117188 DU -0.239383 2.5758 DUDX -1251.32 438.053 3849.8 PRESSURE: 3776 -4203.74 -28.8724 -85.3292 -28.8724 -4352.95 7.47317 -85.3292 7.47317 -3707.65 GPRESSURE: 3776 -4208.59 -29.5899 -85.5632 -29.0524 -4353.19 8.39007 -87.0768 8.30869 -3711.82 ENERGY: 3776 3222.5711 4050.2823 5588.8347 12.8287 -111232.6674 5005.2492 0.0000 0.0000 0.0000 -93352.9014 0.0000 -93352.9014 -93352.9014 0.0000 -4088.1137 -4091.1988 369451.9076 -4088.1137 -4091.1988 LINE MINIMIZER BRACKET: DX 0.000434348 0.00015159 DU -0.283732 0.0443488 DUDX -1251.32 0.142621 438.053 LINE MINIMIZER REDUCING GRADIENT FROM 2696.87 TO 2.69687 PRESSURE: 3777 -4200.48 -29.3643 -84.4056 -29.3643 -4354.21 7.13432 -84.4056 7.13432 -3711.68 GPRESSURE: 3777 -4207.79 -29.636 -84.6953 -29.0988 -4356 8.05953 -86.6691 8.04985 -3716.56 ENERGY: 3777 3221.5497 4050.4978 5588.8171 12.8682 -111233.7292 5005.9894 0.0000 0.0000 0.0000 -93354.0070 0.0000 -93354.0070 -93354.0070 0.0000 -4088.7874 -4093.4488 369451.9076 -4088.7874 -4093.4488 PRESSURE: 3778 -4197.83 -29.8895 -83.478 -29.8895 -4356.07 6.82665 -83.478 6.82665 -3716.37 GPRESSURE: 3778 -4207.01 -29.7487 -83.8213 -29.21 -4358.84 7.77817 -86.2589 7.8315 -3721.45 ENERGY: 3778 3221.2067 4050.9568 5588.8083 12.9162 -111234.8353 5006.7874 0.0000 0.0000 0.0000 -93354.1598 0.0000 -93354.1598 -93354.1598 0.0000 -4090.0912 -4095.7691 369451.9076 -4090.0912 -4095.7691 PRESSURE: 3779 -4194.21 -30.7421 -81.6102 -30.7421 -4361.6 6.12519 -81.6102 6.12519 -3727.3 GPRESSURE: 3779 -4205.4 -29.8824 -82.0599 -29.343 -4364.58 7.15868 -85.4092 7.31745 -3731.21 ENERGY: 3779 3222.5652 4052.6049 5588.8169 13.0383 -111236.9742 5008.5638 0.0000 0.0000 0.0000 -93351.3851 0.0000 -93351.3851 -93351.3851 0.0000 -4094.3703 -4100.3979 369451.9076 -4094.3703 -4100.3979 LINE MINIMIZER BRACKET: DX 0.000604811 0.00120962 DU -0.152805 2.77475 DUDX -1074.12 554.037 3837.34 PRESSURE: 3780 -4198.63 -29.7032 -83.7751 -29.7032 -4355.38 6.9431 -83.7751 6.9431 -3714.69 GPRESSURE: 3780 -4207.24 -29.6994 -84.099 -29.1623 -4357.88 7.88385 -86.379 7.91487 -3719.76 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3780 3221.2479 4050.7717 5588.8104 12.8988 -111234.4456 5006.5068 0.0000 0.0000 0.0000 -93354.2100 0.0000 -93354.2100 -93354.2100 0.0000 -4089.5673 -4094.9579 369451.9076 -4089.5673 -4094.9579 LINE MINIMIZER BRACKET: DX 0.000397117 0.000207694 DU -0.203037 0.0502319 DUDX -1074.12 -5.76161 554.037 PRESSURE: 3781 -4198.56 -29.7244 -83.7463 -29.7244 -4355.46 6.92789 -83.7463 6.92789 -3714.88 GPRESSURE: 3781 -4207.22 -29.7061 -84.0732 -29.169 -4357.99 7.86908 -86.3674 7.90287 -3719.96 ENERGY: 3781 3221.2402 4050.7890 5588.8101 12.9005 -111234.5007 5006.5345 0.0000 0.0000 0.0000 -93354.2265 0.0000 -93354.2265 -93354.2265 0.0000 -4089.6335 -4095.0557 369451.9076 -4089.6335 -4095.0557 LINE MINIMIZER BRACKET: DX 2.07694e-05 0.000186924 DU -0.0164175 0.0666494 DUDX -5.76161 50.1709 554.037 PRESSURE: 3782 -4198.57 -29.7216 -83.7486 -29.7216 -4355.46 6.92917 -83.7486 6.92917 -3714.87 GPRESSURE: 3782 -4207.23 -29.7048 -84.0753 -29.1675 -4357.98 7.87037 -86.3682 7.90367 -3719.94 ENERGY: 3782 3221.2409 4050.7872 5588.8101 12.9003 -111234.4971 5006.5317 0.0000 0.0000 0.0000 -93354.2268 0.0000 -93354.2268 -93354.2268 0.0000 -4089.6288 -4095.0480 369451.9076 -4089.6288 -4095.0480 LINE MINIMIZER BRACKET: DX 1.86924e-05 2.07694e-06 DU -0.0167494 0.000331922 DUDX -5.76161 44.5671 50.1709 PRESSURE: 3783 -4198.57 -29.722 -83.7493 -29.722 -4355.44 6.9292 -83.7493 6.9292 -3714.85 GPRESSURE: 3783 -4207.23 -29.7064 -84.0757 -29.1698 -4357.96 7.8703 -86.3674 7.90342 -3719.92 ENERGY: 3783 3221.2416 4050.7857 5588.8102 12.9001 -111234.4901 5006.5292 0.0000 0.0000 0.0000 -93354.2233 0.0000 -93354.2233 -93354.2233 0.0000 -4089.6207 -4095.0371 369451.9076 -4089.6207 -4095.0371 LINE MINIMIZER BRACKET: DX 1.86924e-06 2.07694e-06 DU -0.0034607 0.000331922 DUDX 39.5686 44.5671 50.1709 PRESSURE: 3784 -4198.57 -29.7216 -83.7486 -29.7216 -4355.46 6.92917 -83.7486 6.92917 -3714.87 GPRESSURE: 3784 -4207.23 -29.7048 -84.0753 -29.1675 -4357.98 7.87038 -86.3682 7.90367 -3719.94 ENERGY: 3784 3221.2409 4050.7872 5588.8101 12.9003 -111234.4971 5006.5317 0.0000 0.0000 0.0000 -93354.2268 0.0000 -93354.2268 -93354.2268 0.0000 -4089.6288 -4095.0480 369451.9076 -4089.6288 -4095.0480 LINE MINIMIZER REDUCING GRADIENT FROM 2562.58 TO 2.56258 PRESSURE: 3785 -4200.75 -29.0448 -86.1852 -29.0448 -4353.96 6.78727 -86.1852 6.78727 -3711.23 GPRESSURE: 3785 -4206.16 -29.3384 -85.654 -29.3739 -4354.93 7.79019 -88.2194 7.4759 -3714.61 ENERGY: 3785 3221.3413 4050.6875 5588.8156 12.9218 -111235.9024 5006.8612 0.0000 0.0000 0.0000 -93355.2751 0.0000 -93355.2751 -93355.2751 0.0000 -4088.6456 -4091.9022 369451.9076 -4088.6456 -4091.9022 PRESSURE: 3786 -4203.55 -28.2651 -88.6623 -28.2651 -4353.08 6.68306 -88.6623 6.68306 -3708.11 GPRESSURE: 3786 -4205.16 -28.8981 -87.2644 -29.5115 -4351.94 7.76192 -90.1002 7.0911 -3709.32 ENERGY: 3786 3222.0574 4050.7901 5588.8286 12.9522 -111237.3255 5007.2416 0.0000 0.0000 0.0000 -93355.4555 0.0000 -93355.4555 -93355.4555 0.0000 -4088.2456 -4088.8026 369451.9076 -4088.2456 -4088.8026 PRESSURE: 3787 -4211.05 -26.7418 -93.7265 -26.7418 -4353.19 6.46905 -93.7265 6.46905 -3703.68 GPRESSURE: 3787 -4203.35 -28.164 -90.5616 -29.9169 -4346.15 7.716 -93.9244 6.32114 -3699.05 ENERGY: 3787 3225.3444 4051.6016 5588.8772 13.0400 -111240.3349 5008.1612 0.0000 0.0000 0.0000 -93353.3105 0.0000 -93353.3105 -93353.3105 0.0000 -4089.3076 -4082.8537 369451.9076 -4089.3076 -4082.8537 LINE MINIMIZER BRACKET: DX 0.000607644 0.00121529 DU -0.180447 2.14508 DUDX -1125.02 316.811 3220.89 PRESSURE: 3788 -4202.76 -28.4761 -88.0564 -28.4761 -4353.27 6.71603 -88.0564 6.71603 -3708.87 GPRESSURE: 3788 -4205.41 -29.019 -86.882 -29.4821 -4352.73 7.77325 -89.651 7.19663 -3710.68 ENERGY: 3788 3221.8136 4050.7442 5588.8245 12.9435 -111236.9652 5007.1385 0.0000 0.0000 0.0000 -93355.5009 0.0000 -93355.5009 -93355.5009 0.0000 -4088.3021 -4089.6073 369451.9076 -4088.3021 -4089.6073 LINE MINIMIZER BRACKET: DX 0.00045082 0.000156824 DU -0.225772 0.0453249 DUDX -1125.02 -55.6052 316.811 PRESSURE: 3789 -4202.84 -28.4657 -88.106 -28.4657 -4353.25 6.71805 -88.106 6.71805 -3708.8 GPRESSURE: 3789 -4205.38 -29.0176 -86.9085 -29.4955 -4352.65 7.77732 -89.6849 7.19135 -3710.55 ENERGY: 3789 3221.8361 4050.7482 5588.8249 12.9444 -111237.0019 5007.1486 0.0000 0.0000 0.0000 -93355.4997 0.0000 -93355.4997 -93355.4997 0.0000 -4088.2955 -4089.5275 369451.9076 -4088.2955 -4089.5275 LINE MINIMIZER BRACKET: DX 0.00045082 1.56824e-05 DU -0.225772 0.00116482 DUDX -1125.02 -55.6052 -18.3949 PRESSURE: 3790 -4202.76 -28.4761 -88.0564 -28.4761 -4353.27 6.71603 -88.0564 6.71603 -3708.87 GPRESSURE: 3790 -4205.41 -29.0191 -86.882 -29.4821 -4352.73 7.77326 -89.651 7.19663 -3710.68 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3790 3221.8136 4050.7442 5588.8245 12.9435 -111236.9652 5007.1385 0.0000 0.0000 0.0000 -93355.5008 0.0000 -93355.5008 -93355.5008 0.0000 -4088.3021 -4089.6073 369451.9076 -4088.3021 -4089.6073 LINE MINIMIZER REDUCING GRADIENT FROM 3069.76 TO 3.06976 PRESSURE: 3791 -4202.42 -28.2174 -88.214 -28.2174 -4353.14 6.91449 -88.214 6.91449 -3712.58 GPRESSURE: 3791 -4199.87 -28.6125 -85.3935 -29.5904 -4350.22 8.03346 -87.8424 7.17488 -3709.49 ENERGY: 3791 3222.4654 4050.4586 5588.8504 12.9562 -111239.0674 5007.6375 0.0000 0.0000 0.0000 -93356.6993 0.0000 -93356.6993 -93356.6993 0.0000 -4089.3780 -4086.5254 369451.9076 -4089.3780 -4086.5254 PRESSURE: 3792 -4202.84 -27.9129 -88.4165 -27.9129 -4353.72 7.15682 -88.4165 7.15682 -3717 GPRESSURE: 3792 -4194.45 -28.2038 -83.9219 -29.6869 -4347.76 8.32737 -86.0593 7.19177 -3708.43 ENERGY: 3792 3223.7922 4050.4118 5588.8841 12.9732 -111241.2474 5008.1914 0.0000 0.0000 0.0000 -93356.9948 0.0000 -93356.9948 -93356.9948 0.0000 -4091.1837 -4083.5496 369451.9076 -4091.1837 -4083.5496 PRESSURE: 3793 -4205.6 -27.0184 -88.8857 -27.0184 -4357.04 7.53514 -88.8857 7.53514 -3727.64 GPRESSURE: 3793 -4183.6 -27.2389 -80.9719 -29.7339 -4343.05 8.77253 -82.4749 7.07288 -3706.41 ENERGY: 3793 3228.4802 4051.0354 5588.9746 13.0204 -111245.6308 5009.4713 0.0000 0.0000 0.0000 -93354.6488 0.0000 -93354.6488 -93354.6488 0.0000 -4096.7591 -4077.6884 369451.9076 -4096.7591 -4077.6884 LINE MINIMIZER BRACKET: DX 0.000559788 0.00111958 DU -0.295485 2.34601 DUDX -1343.43 387.664 3880.86 PRESSURE: 3794 -4202.66 -27.9861 -88.3668 -27.9861 -4353.52 7.10818 -88.3668 7.10818 -3716.03 GPRESSURE: 3794 -4195.56 -28.2934 -84.2285 -29.672 -4348.27 8.26721 -86.4304 7.19344 -3708.67 ENERGY: 3794 3223.4549 4050.4018 5588.8763 12.9692 -111240.7777 5008.0694 0.0000 0.0000 0.0000 -93357.0061 0.0000 -93357.0061 -93357.0061 0.0000 -4090.7388 -4084.1682 369451.9076 -4090.7388 -4084.1682 LINE MINIMIZER BRACKET: DX 0.00044127 0.000118518 DU -0.306756 0.0112706 DUDX -1343.43 20.6234 387.664 PRESSURE: 3795 -4202.61 -28.0177 -88.3591 -28.0177 -4353.47 7.09169 -88.3591 7.09169 -3715.66 GPRESSURE: 3795 -4195.99 -28.3323 -84.3535 -29.67 -4348.47 8.24602 -86.5815 7.19566 -3708.74 ENERGY: 3795 3223.3370 4050.4008 5588.8735 12.9678 -111240.6031 5008.0247 0.0000 0.0000 0.0000 -93356.9994 0.0000 -93356.9994 -93356.9994 0.0000 -4090.5809 -4084.4000 369451.9076 -4090.5809 -4084.4000 LINE MINIMIZER BRACKET: DX 4.4127e-05 0.000118518 DU -0.00671511 0.0112706 DUDX -116.012 20.6234 387.664 PRESSURE: 3796 -4202.65 -27.9889 -88.3648 -27.9889 -4353.52 7.10114 -88.3648 7.10114 -3715.99 GPRESSURE: 3796 -4195.6 -28.2971 -84.2401 -29.6713 -4348.29 8.25992 -86.4443 7.18862 -3708.68 ENERGY: 3796 3223.4429 4050.4016 5588.8760 12.9691 -111240.7606 5008.0650 0.0000 0.0000 0.0000 -93357.0060 0.0000 -93357.0060 -93357.0060 0.0000 -4090.7231 -4084.1918 369451.9076 -4090.7231 -4084.1918 LINE MINIMIZER BRACKET: DX 4.4127e-06 0.000118518 DU -3.96811e-05 0.0112706 DUDX 6.94525 20.6234 387.664 PRESSURE: 3797 -4202.66 -27.9861 -88.3668 -27.9861 -4353.52 7.10818 -88.3668 7.10818 -3716.03 GPRESSURE: 3797 -4195.56 -28.2934 -84.2285 -29.672 -4348.27 8.26722 -86.4304 7.19344 -3708.67 ENERGY: 3797 3223.4549 4050.4018 5588.8763 12.9692 -111240.7777 5008.0694 0.0000 0.0000 0.0000 -93357.0061 0.0000 -93357.0061 -93357.0061 0.0000 -4090.7388 -4084.1682 369451.9076 -4090.7388 -4084.1682 LINE MINIMIZER REDUCING GRADIENT FROM 2560.6 TO 2.5606 PRESSURE: 3798 -4203.14 -28.2807 -88.427 -28.2807 -4351.5 6.55965 -88.427 6.55965 -3721.43 GPRESSURE: 3798 -4196.6 -28.3015 -84.6174 -29.5883 -4347.86 6.86656 -86.4495 5.60973 -3713.61 ENERGY: 3798 3223.5575 4049.7519 5588.8700 12.9611 -111241.9806 5008.7145 0.0000 0.0000 0.0000 -93358.1256 0.0000 -93358.1256 -93358.1256 0.0000 -4092.0250 -4086.0237 369451.9076 -4092.0250 -4086.0237 PRESSURE: 3799 -4204.15 -28.5293 -88.5059 -28.5293 -4350.14 5.99912 -88.5059 5.99912 -3727.47 GPRESSURE: 3799 -4197.61 -28.2939 -85.0158 -29.4887 -4347.56 5.45873 -86.4813 4.0178 -3718.7 ENERGY: 3799 3224.2555 4049.3141 5588.8713 12.9589 -111243.2356 5009.4065 0.0000 0.0000 0.0000 -93358.4293 0.0000 -93358.4293 -93358.4293 0.0000 -4093.9204 -4087.9602 369451.9076 -4093.9204 -4087.9602 PRESSURE: 3800 -4207.84 -28.9818 -88.7091 -28.9818 -4348.98 4.92194 -88.7091 4.92194 -3740.87 GPRESSURE: 3800 -4199.67 -28.345 -85.8244 -29.3511 -4346.86 2.6832 -86.5464 0.856487 -3728.74 TIMING: 3800 CPU: 42.8127, 0.0111373/step Wall: 42.8127, 0.0111373/step, 0.000618739 hours remaining, 3792.484375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3800 3227.4434 4049.0752 5588.8967 12.9723 -111245.6107 5010.9372 0.0000 0.0000 0.0000 -93356.2859 0.0000 -93356.2859 -93356.2859 0.0000 -4099.2308 -4091.7592 369451.9076 -4099.2308 -4091.7592 LINE MINIMIZER BRACKET: DX 0.000599723 0.00119945 DU -0.303655 2.1434 DUDX -1136.43 290.893 3165.78 PRESSURE: 3801 -4203.93 -28.463 -88.4758 -28.463 -4350.32 6.10639 -88.4758 6.10639 -3726.34 GPRESSURE: 3801 -4197.44 -28.2709 -84.9271 -29.4827 -4347.59 5.71957 -86.461 4.31524 -3717.78 ENERGY: 3801 3224.0837 4049.3781 5588.8705 12.9589 -111243.0054 5009.2767 0.0000 0.0000 0.0000 -93358.4374 0.0000 -93358.4374 -93358.4374 0.0000 -4093.5319 -4087.6028 369451.9076 -4093.5319 -4087.6028 LINE MINIMIZER BRACKET: DX 0.000490308 0.000109415 DU -0.3118 0.00814551 DUDX -1136.43 30.1667 290.893 PRESSURE: 3802 -4203.86 -28.4464 -88.4534 -28.4464 -4350.43 6.15753 -88.4534 6.15753 -3725.83 GPRESSURE: 3802 -4197.37 -28.2748 -84.8788 -29.4944 -4347.63 5.83885 -86.4421 4.45038 -3717.36 ENERGY: 3802 3224.0132 4049.4091 5588.8702 12.9589 -111242.9107 5009.2191 0.0000 0.0000 0.0000 -93358.4401 0.0000 -93358.4401 -93358.4401 0.0000 -4093.3726 -4087.4523 369451.9076 -4093.3726 -4087.4523 LINE MINIMIZER BRACKET: DX 0.000441277 4.90308e-05 DU -0.314503 0.00270317 DUDX -1136.43 -86.6594 30.1667 PRESSURE: 3803 -4203.88 -28.4383 -88.4611 -28.4383 -4350.39 6.13776 -88.4611 6.13776 -3725.98 GPRESSURE: 3803 -4197.39 -28.2605 -84.8946 -29.4777 -4347.61 5.79777 -86.4487 4.40511 -3717.48 ENERGY: 3803 3224.0343 4049.3995 5588.8703 12.9589 -111242.9345 5009.2367 0.0000 0.0000 0.0000 -93358.4349 0.0000 -93358.4349 -93358.4349 0.0000 -4093.4156 -4087.4925 369451.9076 -4093.4156 -4087.4925 LINE MINIMIZER BRACKET: DX 0.000441277 1.49832e-05 DU -0.314503 0.00527473 DUDX -1136.43 -86.6594 -50.944 PRESSURE: 3804 -4203.86 -28.4464 -88.4534 -28.4464 -4350.43 6.15753 -88.4534 6.15753 -3725.83 GPRESSURE: 3804 -4197.37 -28.2748 -84.8788 -29.4944 -4347.63 5.83886 -86.4421 4.45037 -3717.36 ENERGY: 3804 3224.0132 4049.4091 5588.8702 12.9589 -111242.9107 5009.2191 0.0000 0.0000 0.0000 -93358.4401 0.0000 -93358.4401 -93358.4401 0.0000 -4093.3726 -4087.4523 369451.9076 -4093.3726 -4087.4523 LINE MINIMIZER REDUCING GRADIENT FROM 2769.56 TO 2.76956 PRESSURE: 3805 -4204.2 -29.6849 -88.3941 -29.6849 -4347.8 6.5199 -88.3941 6.5199 -3715.64 GPRESSURE: 3805 -4202.43 -30.037 -85.9341 -31.0652 -4348.9 5.12861 -87.4963 3.16315 -3712.5 ENERGY: 3805 3223.6686 4048.2661 5588.8455 12.9091 -111243.0183 5009.7343 0.0000 0.0000 0.0000 -93359.5947 0.0000 -93359.5947 -93359.5947 0.0000 -4089.2137 -4087.9437 369451.9076 -4089.2137 -4087.9437 PRESSURE: 3806 -4205.12 -30.9505 -88.278 -30.9505 -4345.71 6.90368 -88.278 6.90368 -3705.86 GPRESSURE: 3806 -4207.5 -31.8559 -86.924 -32.6861 -4350.15 4.44295 -88.4758 1.89468 -3707.55 ENERGY: 3806 3223.9802 4047.3519 5588.8303 12.8694 -111243.0621 5010.2963 0.0000 0.0000 0.0000 -93359.7340 0.0000 -93359.7340 -93359.7340 0.0000 -4085.5617 -4088.3978 369451.9076 -4085.5617 -4088.3978 PRESSURE: 3807 -4208.62 -33.2677 -88.0499 -33.2677 -4343.53 7.49971 -88.0499 7.49971 -3688.16 GPRESSURE: 3807 -4217.59 -35.3646 -88.8707 -35.8155 -4352.95 2.88631 -90.3942 -0.831843 -3698.07 ENERGY: 3807 3226.5788 4046.2096 5588.8279 12.8206 -111243.2732 5011.5668 0.0000 0.0000 0.0000 -93357.2694 0.0000 -93357.2694 -93357.2694 0.0000 -4080.1039 -4089.5382 369451.9076 -4080.1039 -4089.5382 LINE MINIMIZER BRACKET: DX 0.000580186 0.00116037 DU -0.139368 2.46465 DUDX -1161.05 451.021 3695.83 PRESSURE: 3808 -4204.73 -30.5634 -88.3072 -30.5634 -4346.28 6.7718 -88.3072 6.7718 -3708.95 GPRESSURE: 3808 -4205.82 -31.2839 -86.5936 -32.1761 -4349.69 4.66068 -88.1467 2.30268 -3709.12 ENERGY: 3808 3223.8064 4047.6250 5588.8342 12.8812 -111243.0137 5010.1077 0.0000 0.0000 0.0000 -93359.7592 0.0000 -93359.7592 -93359.7592 0.0000 -4086.6544 -4088.2101 369451.9076 -4086.6544 -4088.2101 LINE MINIMIZER BRACKET: DX 0.000390904 0.000189282 DU -0.164488 0.0251204 DUDX -1161.05 -75.3811 451.021 PRESSURE: 3809 -4204.81 -30.6363 -88.3071 -30.6363 -4346.17 6.79365 -88.3071 6.79365 -3708.39 GPRESSURE: 3809 -4206.13 -31.39 -86.6589 -32.2713 -4349.77 4.62009 -88.2115 2.22708 -3708.84 ENERGY: 3809 3223.8327 4047.5737 5588.8334 12.8790 -111243.0248 5010.1415 0.0000 0.0000 0.0000 -93359.7645 0.0000 -93359.7645 -93359.7645 0.0000 -4086.4544 -4088.2461 369451.9076 -4086.4544 -4088.2461 LINE MINIMIZER BRACKET: DX 3.42831e-05 0.000154999 DU -0.00528792 0.0304083 DUDX -75.3811 19.9323 451.021 PRESSURE: 3810 -4204.8 -30.6282 -88.3113 -30.6282 -4346.17 6.7917 -88.3113 6.7917 -3708.44 GPRESSURE: 3810 -4206.1 -31.3786 -86.6563 -32.2609 -4349.76 4.6246 -88.2095 2.23491 -3708.86 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3810 3223.8299 4047.5788 5588.8335 12.8792 -111243.0225 5010.1381 0.0000 0.0000 0.0000 -93359.7629 0.0000 -93359.7629 -93359.7629 0.0000 -4086.4731 -4088.2412 369451.9076 -4086.4731 -4088.2412 LINE MINIMIZER BRACKET: DX 3.42831e-06 0.000154999 DU -0.00150575 0.0304083 DUDX 10.4342 19.9323 451.021 PRESSURE: 3811 -4204.81 -30.6363 -88.3071 -30.6363 -4346.17 6.79365 -88.3071 6.79365 -3708.39 GPRESSURE: 3811 -4206.13 -31.39 -86.6589 -32.2713 -4349.77 4.62008 -88.2116 2.22708 -3708.84 ENERGY: 3811 3223.8327 4047.5737 5588.8334 12.8790 -111243.0248 5010.1415 0.0000 0.0000 0.0000 -93359.7645 0.0000 -93359.7645 -93359.7645 0.0000 -4086.4544 -4088.2461 369451.9076 -4086.4544 -4088.2461 LINE MINIMIZER REDUCING GRADIENT FROM 2840.48 TO 2.84048 PRESSURE: 3812 -4201.31 -29.6703 -88.3638 -29.6703 -4345.6 7.61777 -88.3638 7.61777 -3708.65 GPRESSURE: 3812 -4204.68 -31.124 -87.0169 -31.6507 -4349.48 5.67018 -88.4756 3.05585 -3709.81 ENERGY: 3812 3223.3823 4046.9570 5588.8144 12.8569 -111243.4628 5010.5311 0.0000 0.0000 0.0000 -93360.9212 0.0000 -93360.9212 -93360.9212 0.0000 -4085.1830 -4087.9920 369451.9076 -4085.1830 -4087.9920 PRESSURE: 3813 -4198.48 -28.6825 -88.4637 -28.6825 -4345.67 8.39839 -88.4637 8.39839 -3709.48 GPRESSURE: 3813 -4203.31 -30.863 -87.3983 -31.0371 -4349.23 6.67037 -88.7605 3.82318 -3710.83 ENERGY: 3813 3223.4865 4046.5500 5588.8031 12.8423 -111243.9458 5010.9716 0.0000 0.0000 0.0000 -93361.2923 0.0000 -93361.2923 -93361.2923 0.0000 -4084.5452 -4087.7934 369451.9076 -4084.5452 -4087.7934 PRESSURE: 3814 -4194.84 -26.6001 -88.8886 -26.6001 -4347.86 10.0544 -88.8886 10.0544 -3712.83 GPRESSURE: 3814 -4200.79 -30.3163 -88.3037 -29.7834 -4348.94 8.69366 -89.4614 5.3748 -3712.99 ENERGY: 3814 3225.3670 4046.3651 5588.8038 12.8357 -111245.0561 5012.0120 0.0000 0.0000 0.0000 -93359.6726 0.0000 -93359.6726 -93359.6726 0.0000 -4085.1766 -4087.5737 369451.9076 -4085.1766 -4087.5737 LINE MINIMIZER BRACKET: DX 0.000556732 0.00111346 DU -0.371112 1.61974 DUDX -1384.39 76.6433 3022.73 PRESSURE: 3815 -4198.73 -28.7771 -88.4568 -28.7771 -4345.63 8.30581 -88.4568 8.30581 -3709.34 GPRESSURE: 3815 -4203.44 -30.8841 -87.3641 -31.0933 -4349.25 6.55573 -88.7364 3.73347 -3710.7 ENERGY: 3815 3223.4511 4046.5812 5588.8038 12.8434 -111243.8803 5010.9252 0.0000 0.0000 0.0000 -93361.2755 0.0000 -93361.2755 -93361.2755 0.0000 -4084.5648 -4087.7949 369451.9076 -4084.5648 -4087.7949 LINE MINIMIZER BRACKET: DX 5.56732e-05 0.00111346 DU -0.0168 1.61974 DUDX -69.7604 76.6433 3022.73 PRESSURE: 3816 -4198.49 -28.6857 -88.4603 -28.6857 -4345.66 8.39022 -88.4603 8.39022 -3709.46 GPRESSURE: 3816 -4203.31 -30.8585 -87.392 -31.0369 -4349.22 6.66062 -88.7553 3.81513 -3710.81 ENERGY: 3816 3223.4826 4046.5530 5588.8031 12.8424 -111243.9270 5010.9669 0.0000 0.0000 0.0000 -93361.2789 0.0000 -93361.2789 -93361.2789 0.0000 -4084.5343 -4087.7809 369451.9076 -4084.5343 -4087.7809 LINE MINIMIZER BRACKET: DX 5.63813e-06 0.00111346 DU -0.0134545 1.61974 DUDX 61.7719 76.6433 3022.73 PRESSURE: 3817 -4198.48 -28.6825 -88.4637 -28.6825 -4345.67 8.39839 -88.4637 8.39839 -3709.48 GPRESSURE: 3817 -4203.31 -30.863 -87.3983 -31.0371 -4349.23 6.67036 -88.7605 3.82318 -3710.83 ENERGY: 3817 3223.4865 4046.5500 5588.8031 12.8423 -111243.9458 5010.9716 0.0000 0.0000 0.0000 -93361.2923 0.0000 -93361.2923 -93361.2923 0.0000 -4084.5452 -4087.7934 369451.9076 -4084.5452 -4087.7934 LINE MINIMIZER REDUCING GRADIENT FROM 2640.24 TO 2.64024 PRESSURE: 3818 -4200.07 -29.1519 -88.8276 -29.1519 -4347.9 7.20689 -88.8276 7.20689 -3714.58 GPRESSURE: 3818 -4200.97 -30.8755 -88.4389 -31.3243 -4347.34 6.59534 -89.1122 3.9965 -3711.88 ENERGY: 3818 3223.8420 4046.9777 5588.7802 12.8407 -111246.1276 5011.2590 0.0000 0.0000 0.0000 -93362.4281 0.0000 -93362.4281 -93362.4281 0.0000 -4087.5158 -4086.7302 369451.9076 -4087.5158 -4086.7302 PRESSURE: 3819 -4202.24 -29.6294 -89.1971 -29.6294 -4350.76 5.98883 -89.1971 5.98883 -3720.25 GPRESSURE: 3819 -4198.66 -30.9246 -89.4695 -31.6473 -4345.5 6.48677 -89.4517 4.12367 -3713 ENERGY: 3819 3224.7428 4047.6044 5588.7645 12.8438 -111248.3498 5011.5939 0.0000 0.0000 0.0000 -93362.8005 0.0000 -93362.8005 -93362.8005 0.0000 -4091.0853 -4085.7228 369451.9076 -4091.0853 -4085.7228 PRESSURE: 3820 -4208.38 -30.4745 -89.8658 -30.4745 -4358.08 3.69919 -89.8658 3.69919 -3732.94 GPRESSURE: 3820 -4194.16 -30.9959 -91.4144 -32.2481 -4341.71 6.36167 -90.0307 4.46578 -3715.13 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3820 3228.1842 4049.4549 5588.7547 12.8644 -111252.7087 5012.4116 0.0000 0.0000 0.0000 -93361.0390 0.0000 -93361.0390 -93361.0390 0.0000 -4099.8023 -4083.6668 369451.9076 -4099.8023 -4083.6668 LINE MINIMIZER BRACKET: DX 0.000567282 0.00113456 DU -0.372345 1.76153 DUDX -1254.41 134.272 2928.47 PRESSURE: 3821 -4201.99 -29.5999 -89.1626 -29.5999 -4350.45 6.09271 -89.1626 6.09271 -3719.67 GPRESSURE: 3821 -4198.89 -30.9364 -89.3698 -31.633 -4345.69 6.47972 -89.4197 4.09373 -3712.9 ENERGY: 3821 3224.6282 4047.5327 5588.7657 12.8433 -111248.1308 5011.5582 0.0000 0.0000 0.0000 -93362.8027 0.0000 -93362.8027 -93362.8027 0.0000 -4090.7067 -4085.8268 369451.9076 -4090.7067 -4085.8268 LINE MINIMIZER BRACKET: DX 0.000510554 5.67282e-05 DU -0.374582 0.00223691 DUDX -1254.41 -4.70357 134.272 PRESSURE: 3822 -4202.02 -29.6041 -89.1673 -29.6041 -4350.48 6.07887 -89.1673 6.07887 -3719.74 GPRESSURE: 3822 -4198.87 -30.9365 -89.3805 -31.6353 -4345.67 6.47682 -89.4244 4.0932 -3712.91 ENERGY: 3822 3224.6394 4047.5398 5588.7656 12.8433 -111248.1531 5011.5617 0.0000 0.0000 0.0000 -93362.8033 0.0000 -93362.8033 -93362.8033 0.0000 -4090.7448 -4085.8166 369451.9076 -4090.7448 -4085.8166 LINE MINIMIZER BRACKET: DX 5.67282e-06 5.10554e-05 DU -0.000557079 0.00279399 DUDX -4.70357 9.17156 134.272 PRESSURE: 3823 -4202.02 -29.6037 -89.1671 -29.6037 -4350.47 6.08116 -89.1671 6.08116 -3719.73 GPRESSURE: 3823 -4198.87 -30.9366 -89.3796 -31.635 -4345.67 6.47791 -89.4242 4.09412 -3712.91 ENERGY: 3823 3224.6383 4047.5391 5588.7656 12.8433 -111248.1500 5011.5614 0.0000 0.0000 0.0000 -93362.8024 0.0000 -93362.8024 -93362.8024 0.0000 -4090.7401 -4085.8168 369451.9076 -4090.7401 -4085.8168 LINE MINIMIZER BRACKET: DX 5.67282e-07 5.10554e-05 DU -0.000901923 0.00279399 DUDX 7.7843 9.17156 134.272 PRESSURE: 3824 -4202.02 -29.6041 -89.1673 -29.6041 -4350.48 6.07887 -89.1673 6.07887 -3719.74 GPRESSURE: 3824 -4198.87 -30.9365 -89.3806 -31.6353 -4345.67 6.47682 -89.4244 4.0932 -3712.91 ENERGY: 3824 3224.6394 4047.5398 5588.7656 12.8433 -111248.1531 5011.5617 0.0000 0.0000 0.0000 -93362.8033 0.0000 -93362.8033 -93362.8033 0.0000 -4090.7448 -4085.8166 369451.9076 -4090.7448 -4085.8166 LINE MINIMIZER REDUCING GRADIENT FROM 2875.88 TO 2.87588 PRESSURE: 3825 -4205.08 -31.8643 -87.3228 -31.8643 -4352.99 4.50436 -87.3228 4.50436 -3713.41 GPRESSURE: 3825 -4198.75 -31.2938 -88.1295 -32.7944 -4344.86 5.55865 -87.3666 3.32603 -3706.23 ENERGY: 3825 3225.0134 4048.1272 5588.7334 12.8266 -111250.4274 5011.8387 0.0000 0.0000 0.0000 -93363.8880 0.0000 -93363.8880 -93363.8880 0.0000 -4090.4948 -4083.2783 369451.9076 -4090.4948 -4083.2783 PRESSURE: 3826 -4208.65 -34.1291 -85.4861 -34.1291 -4356.13 2.90489 -85.4861 2.90489 -3707.76 GPRESSURE: 3826 -4198.55 -31.6817 -86.8844 -33.9808 -4344.08 4.59152 -85.3024 2.51107 -3699.69 ENERGY: 3826 3226.0604 4048.9225 5588.7093 12.8171 -111252.7032 5012.1660 0.0000 0.0000 0.0000 -93364.0279 0.0000 -93364.0279 -93364.0279 0.0000 -4090.8466 -4080.7742 369451.9076 -4090.8466 -4080.7742 PRESSURE: 3827 -4217.76 -38.4169 -81.8434 -38.4169 -4364.29 -0.180788 -81.8434 -0.180788 -3698.39 GPRESSURE: 3827 -4198.38 -32.2793 -84.3911 -36.1893 -4342.62 2.70171 -81.1623 0.918491 -3686.95 ENERGY: 3827 3230.1761 4051.1364 5588.6850 12.8193 -111257.3831 5012.9773 0.0000 0.0000 0.0000 -93361.5890 0.0000 -93361.5890 -93361.5890 0.0000 -4093.4813 -4075.9850 369451.9076 -4093.4813 -4075.9850 LINE MINIMIZER BRACKET: DX 0.000544663 0.00108933 DU -0.139845 2.4389 DUDX -1166.62 544.89 3982.73 PRESSURE: 3828 -4207.36 -33.3668 -86.0917 -33.3668 -4355.03 3.44737 -86.0917 3.44737 -3709.58 GPRESSURE: 3828 -4198.6 -31.5552 -87.2904 -33.581 -4344.38 4.92135 -85.9868 2.78849 -3701.87 ENERGY: 3828 3225.6290 4048.6289 5588.7166 12.8195 -111251.9239 5012.0490 0.0000 0.0000 0.0000 -93364.0808 0.0000 -93364.0808 -93364.0808 0.0000 -4090.6536 -4081.6159 369451.9076 -4090.6536 -4081.6159 LINE MINIMIZER BRACKET: DX 0.000359555 0.000185108 DU -0.192778 0.0529334 DUDX -1166.62 -37.2688 544.89 PRESSURE: 3829 -4207.49 -33.4393 -86.0393 -33.4393 -4355.15 3.39027 -86.0393 3.39027 -3709.39 GPRESSURE: 3829 -4198.6 -31.5642 -87.258 -33.6175 -4344.36 4.88586 -85.9263 2.75864 -3701.65 ENERGY: 3829 3225.6687 4048.6572 5588.7158 12.8192 -111252.0079 5012.0605 0.0000 0.0000 0.0000 -93364.0865 0.0000 -93364.0865 -93364.0865 0.0000 -4090.6761 -4081.5380 369451.9076 -4090.6761 -4081.5380 LINE MINIMIZER BRACKET: DX 1.85108e-05 0.000166597 DU -0.00571678 0.0586502 DUDX -37.2688 20.9625 544.89 PRESSURE: 3830 -4207.48 -33.4307 -86.0448 -33.4307 -4355.13 3.39548 -86.0448 3.39548 -3709.41 GPRESSURE: 3830 -4198.6 -31.562 -87.2616 -33.6123 -4344.36 4.88887 -85.9326 2.76119 -3701.67 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3830 3225.6647 4048.6544 5588.7159 12.8193 -111252.0002 5012.0593 0.0000 0.0000 0.0000 -93364.0867 0.0000 -93364.0867 -93364.0867 0.0000 -4090.6746 -4081.5465 369451.9076 -4090.6746 -4081.5465 LINE MINIMIZER BRACKET: DX 1.66597e-05 1.85108e-06 DU -0.00589699 0.000180213 DUDX -37.2688 15.1521 20.9625 PRESSURE: 3831 -4207.47 -33.4238 -86.0506 -33.4238 -4355.13 3.39953 -86.0506 3.39953 -3709.43 GPRESSURE: 3831 -4198.6 -31.5608 -87.2657 -33.6085 -4344.36 4.89068 -85.9391 2.76269 -3701.69 ENERGY: 3831 3225.6611 4048.6518 5588.7160 12.8193 -111251.9939 5012.0583 0.0000 0.0000 0.0000 -93364.0875 0.0000 -93364.0875 -93364.0875 0.0000 -4090.6738 -4081.5548 369451.9076 -4090.6738 -4081.5548 LINE MINIMIZER BRACKET: DX 1.49937e-05 1.66597e-06 DU -0.00668094 0.000783948 DUDX -37.2688 9.90256 15.1521 PRESSURE: 3832 -4207.46 -33.4239 -86.0527 -33.4239 -4355.12 3.40737 -86.0527 3.40737 -3709.44 GPRESSURE: 3832 -4198.61 -31.5658 -87.2662 -33.6116 -4344.37 4.89679 -85.9419 2.76846 -3701.71 ENERGY: 3832 3225.6578 4048.6495 5588.7160 12.8193 -111251.9889 5012.0574 0.0000 0.0000 0.0000 -93364.0889 0.0000 -93364.0889 -93364.0889 0.0000 -4090.6739 -4081.5630 369451.9076 -4090.6739 -4081.5630 LINE MINIMIZER BRACKET: DX 1.34944e-05 1.49937e-06 DU -0.00803887 0.00135792 DUDX -37.2688 5.20903 9.90256 PRESSURE: 3833 -4207.45 -33.4185 -86.0566 -33.4185 -4355.11 3.40894 -86.0566 3.40894 -3709.45 GPRESSURE: 3833 -4198.61 -31.5648 -87.2688 -33.6087 -4344.37 4.89695 -85.9465 2.76782 -3701.72 ENERGY: 3833 3225.6549 4048.6475 5588.7161 12.8193 -111251.9810 5012.0565 0.0000 0.0000 0.0000 -93364.0866 0.0000 -93364.0866 -93364.0866 0.0000 -4090.6703 -4081.5667 369451.9076 -4090.6703 -4081.5667 LINE MINIMIZER BRACKET: DX 1.34944e-06 1.49937e-06 DU -0.00224344 0.00135792 DUDX 0.97365 5.20903 9.90256 PRESSURE: 3834 -4207.46 -33.4239 -86.0527 -33.4239 -4355.12 3.40737 -86.0527 3.40737 -3709.44 GPRESSURE: 3834 -4198.61 -31.5658 -87.2662 -33.6116 -4344.37 4.89679 -85.9419 2.76846 -3701.71 ENERGY: 3834 3225.6578 4048.6495 5588.7160 12.8193 -111251.9889 5012.0574 0.0000 0.0000 0.0000 -93364.0889 0.0000 -93364.0889 -93364.0889 0.0000 -4090.6739 -4081.5630 369451.9076 -4090.6739 -4081.5630 LINE MINIMIZER REDUCING GRADIENT FROM 2815.95 TO 2.81595 PRESSURE: 3835 -4207.05 -33.4649 -86.2541 -33.4649 -4352.7 3.9598 -86.2541 3.9598 -3710.21 GPRESSURE: 3835 -4200.86 -30.5231 -87.5205 -33.1863 -4343.27 4.91515 -85.5435 2.95978 -3705.48 ENERGY: 3835 3224.7570 4049.0058 5588.6799 12.8324 -111252.7643 5012.2901 0.0000 0.0000 0.0000 -93365.1990 0.0000 -93365.1990 -93365.1990 0.0000 -4089.9844 -4083.2037 369451.9076 -4089.9844 -4083.2037 PRESSURE: 3836 -4207.26 -33.4904 -86.4653 -33.4904 -4351.01 4.5065 -86.4653 4.5065 -3711.72 GPRESSURE: 3836 -4203.17 -29.488 -87.769 -32.7656 -4342.33 4.91658 -85.1368 3.13511 -3709.48 ENERGY: 3836 3224.3811 4049.5471 5588.6508 12.8535 -111253.6653 5012.5710 0.0000 0.0000 0.0000 -93365.6618 0.0000 -93365.6618 -93365.6618 0.0000 -4089.9935 -4084.9939 369451.9076 -4089.9935 -4084.9939 PRESSURE: 3837 -4209.21 -33.4747 -86.9716 -33.4747 -4349.33 5.60657 -86.9716 5.60657 -3716.02 GPRESSURE: 3837 -4207.59 -27.42 -88.3 -31.9316 -4340.48 4.87844 -84.3556 3.4299 -3717.25 ENERGY: 3837 3225.2077 4051.1842 5588.6138 12.9199 -111255.2866 5013.2818 0.0000 0.0000 0.0000 -93364.0791 0.0000 -93364.0791 -93364.0791 0.0000 -4091.5220 -4088.4387 369451.9076 -4091.5220 -4088.4387 LINE MINIMIZER BRACKET: DX 0.000546568 0.00109314 DU -0.462833 1.58266 DUDX -1427.77 -36.7703 2760.45 PRESSURE: 3838 -4207.37 -33.5033 -86.5182 -33.5033 -4350.73 4.62288 -86.5182 4.62288 -3712.05 GPRESSURE: 3838 -4203.63 -29.2918 -87.8279 -32.6939 -4342.14 4.92318 -85.0639 3.17475 -3710.25 ENERGY: 3838 3224.3689 4049.6775 5588.6459 12.8587 -111253.8341 5012.6330 0.0000 0.0000 0.0000 -93365.6501 0.0000 -93365.6501 -93365.6501 0.0000 -4090.0515 -4085.3420 369451.9076 -4090.0515 -4085.3420 LINE MINIMIZER BRACKET: DX 0.000546568 0.000109314 DU -0.462833 0.0117326 DUDX -1427.77 -36.7703 241.948 PRESSURE: 3839 -4207.28 -33.4912 -86.4601 -33.4912 -4350.99 4.52131 -86.4601 4.52131 -3711.77 GPRESSURE: 3839 -4203.23 -29.462 -87.7638 -32.7557 -4342.33 4.91776 -85.1154 3.14018 -3709.59 ENERGY: 3839 3224.3784 4049.5633 5588.6502 12.8542 -111253.6984 5012.5788 0.0000 0.0000 0.0000 -93365.6736 0.0000 -93365.6736 -93365.6736 0.0000 -4090.0118 -4085.0501 369451.9076 -4090.0118 -4085.0501 LINE MINIMIZER BRACKET: DX 1.39469e-05 9.53667e-05 DU -0.0117758 0.0235083 DUDX -36.7703 -1.20838 241.948 LINE MINIMIZER REDUCING GRADIENT FROM 2599.26 TO 2.59926 PRESSURE: 3840 -4202.89 -34.6266 -87.51 -34.6266 -4348.58 5.07802 -87.51 5.07802 -3710.82 GPRESSURE: 3840 -4202.95 -31.1928 -89.0488 -35.5517 -4344.44 4.99551 -85.8297 3.47365 -3711.76 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3840 3223.1283 4049.7632 5588.6465 12.8590 -111253.9398 5012.8530 0.0000 0.0000 0.0000 -93366.6898 0.0000 -93366.6898 -93366.6898 0.0000 -4087.4319 -4086.3820 369451.9076 -4087.4319 -4086.3820 PRESSURE: 3841 -4199.08 -35.7962 -88.5301 -35.7962 -4346.71 5.60024 -88.5301 5.60024 -3710.38 GPRESSURE: 3841 -4202.73 -32.9728 -90.2855 -38.3998 -4346.56 5.02443 -86.4988 3.75753 -3713.96 ENERGY: 3841 3222.4739 4050.1388 5588.6503 12.8720 -111254.1895 5013.1708 0.0000 0.0000 0.0000 -93366.8837 0.0000 -93366.8837 -93366.8837 0.0000 -4085.3919 -4087.7508 369451.9076 -4085.3919 -4087.7508 PRESSURE: 3842 -4193.07 -37.9788 -90.6022 -37.9788 -4344.72 6.57406 -90.6022 6.57406 -3711.21 GPRESSURE: 3842 -4202.35 -36.4349 -92.7615 -43.9906 -4351.04 4.96419 -87.8072 4.19403 -3718.63 ENERGY: 3842 3222.9570 4051.4164 5588.6806 12.9222 -111254.7821 5013.9413 0.0000 0.0000 0.0000 -93364.8647 0.0000 -93364.8647 -93364.8647 0.0000 -4083.0014 -4090.6715 369451.9076 -4083.0014 -4090.6715 LINE MINIMIZER BRACKET: DX 0.000563879 0.00112776 DU -0.193826 2.01897 DUDX -1148.11 306.258 3227.98 PRESSURE: 3843 -4199.94 -35.5353 -88.2908 -35.5353 -4347.11 5.47605 -88.2908 5.47605 -3710.43 GPRESSURE: 3843 -4202.78 -32.5672 -89.9965 -37.7454 -4346.06 5.01729 -86.3439 3.69071 -3713.43 ENERGY: 3843 3222.5744 4050.0345 5588.6487 12.8682 -111254.1305 5013.0919 0.0000 0.0000 0.0000 -93366.9127 0.0000 -93366.9127 -93366.9127 0.0000 -4085.8245 -4087.4251 369451.9076 -4085.8245 -4087.4251 LINE MINIMIZER BRACKET: DX 0.000431037 0.000132842 DU -0.222886 0.0290606 DUDX -1148.11 -36.6598 306.258 PRESSURE: 3844 -4199.85 -35.5586 -88.3114 -35.5586 -4347.06 5.4918 -88.3114 5.4918 -3710.44 GPRESSURE: 3844 -4202.78 -32.6053 -90.0218 -37.8086 -4346.1 5.02062 -86.356 3.70086 -3713.49 ENERGY: 3844 3222.5629 4050.0445 5588.6488 12.8686 -111254.1367 5013.0997 0.0000 0.0000 0.0000 -93366.9122 0.0000 -93366.9122 -93366.9122 0.0000 -4085.7803 -4087.4574 369451.9076 -4085.7803 -4087.4574 LINE MINIMIZER BRACKET: DX 0.000431037 1.32842e-05 DU -0.222886 0.00057433 DUDX -1148.11 -36.6598 -2.40932 PRESSURE: 3845 -4199.94 -35.5353 -88.2908 -35.5353 -4347.11 5.47605 -88.2908 5.47605 -3710.43 GPRESSURE: 3845 -4202.78 -32.5672 -89.9965 -37.7454 -4346.06 5.01728 -86.3439 3.69072 -3713.43 ENERGY: 3845 3222.5744 4050.0345 5588.6487 12.8682 -111254.1305 5013.0919 0.0000 0.0000 0.0000 -93366.9127 0.0000 -93366.9127 -93366.9127 0.0000 -4085.8245 -4087.4251 369451.9076 -4085.8245 -4087.4251 LINE MINIMIZER REDUCING GRADIENT FROM 2715.55 TO 2.71555 PRESSURE: 3846 -4198.61 -35.2613 -88.5556 -35.2613 -4346.15 4.44817 -88.5556 4.44817 -3704.81 GPRESSURE: 3846 -4201.6 -32.1479 -90.2455 -38.5374 -4348.19 4.35693 -86.4992 3.39577 -3708.98 ENERGY: 3846 3222.0660 4050.2578 5588.6660 12.8602 -111255.2842 5013.4302 0.0000 0.0000 0.0000 -93368.0040 0.0000 -93368.0040 -93368.0040 0.0000 -4083.1934 -4086.2560 369451.9076 -4083.1934 -4086.2560 PRESSURE: 3847 -4197.81 -34.9853 -88.8102 -34.9853 -4345.84 3.4547 -88.8102 3.4547 -3699.74 GPRESSURE: 3847 -4200.42 -31.7487 -90.4718 -39.3521 -4350.43 3.7231 -86.621 3.12306 -3704.59 ENERGY: 3847 3222.0516 4050.6728 5588.6908 12.8594 -111256.4749 5013.8119 0.0000 0.0000 0.0000 -93368.3884 0.0000 -93368.3884 -93368.3884 0.0000 -4081.1277 -4085.1475 369451.9076 -4081.1277 -4085.1475 PRESSURE: 3848 -4197.98 -34.2977 -89.4462 -34.2977 -4346.78 1.47591 -89.4462 1.47591 -3691.25 GPRESSURE: 3848 -4198.27 -30.8709 -90.9941 -40.9034 -4354.96 2.44915 -86.9383 2.55333 -3696.03 ENERGY: 3848 3223.5071 4052.0780 5588.7630 12.8795 -111258.9481 5014.7089 0.0000 0.0000 0.0000 -93367.0116 0.0000 -93367.0116 -93367.0116 0.0000 -4078.6707 -4083.0878 369451.9076 -4078.6707 -4083.0878 LINE MINIMIZER BRACKET: DX 0.000549443 0.00109889 DU -0.384435 1.37684 DUDX -1384.5 -51.0289 2627.19 PRESSURE: 3849 -4197.71 -34.9125 -88.8509 -34.9125 -4345.82 3.24361 -88.8509 3.24361 -3698.79 GPRESSURE: 3849 -4200.19 -31.6512 -90.5026 -39.5 -4350.87 3.58577 -86.631 3.05495 -3703.72 ENERGY: 3849 3222.1080 4050.7788 5588.6967 12.8601 -111256.7105 5013.8935 0.0000 0.0000 0.0000 -93368.3734 0.0000 -93368.3734 -93368.3734 0.0000 -4080.7750 -4084.9256 369451.9076 -4080.7750 -4084.9256 LINE MINIMIZER BRACKET: DX 0.000549443 0.000109889 DU -0.384435 0.0150807 DUDX -1384.5 -51.0289 216.029 PRESSURE: 3850 -4197.79 -34.9778 -88.8148 -34.9778 -4345.83 3.42407 -88.8148 3.42407 -3699.6 GPRESSURE: 3850 -4200.38 -31.7384 -90.475 -39.3745 -4350.49 3.7019 -86.6217 3.11239 -3704.47 TIMING: 3850 CPU: 43.3635, 0.0110161/step Wall: 43.3635, 0.0110161/step, 0.000459003 hours remaining, 3792.484375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3850 3222.0581 4050.6867 5588.6916 12.8594 -111256.5022 5013.8228 0.0000 0.0000 0.0000 -93368.3835 0.0000 -93368.3835 -93368.3835 0.0000 -4081.0738 -4085.1124 369451.9076 -4081.0738 -4085.1124 LINE MINIMIZER BRACKET: DX 0.000549443 1.48926e-05 DU -0.384435 0.00497905 DUDX -1384.5 -51.0289 -14.8509 PRESSURE: 3851 -4197.81 -34.9853 -88.8102 -34.9853 -4345.84 3.4547 -88.8102 3.4547 -3699.74 GPRESSURE: 3851 -4200.42 -31.7487 -90.4718 -39.3521 -4350.43 3.7231 -86.621 3.12306 -3704.59 ENERGY: 3851 3222.0516 4050.6728 5588.6908 12.8594 -111256.4749 5013.8119 0.0000 0.0000 0.0000 -93368.3884 0.0000 -93368.3884 -93368.3884 0.0000 -4081.1277 -4085.1475 369451.9076 -4081.1277 -4085.1475 LINE MINIMIZER REDUCING GRADIENT FROM 2884.24 TO 2.88424 PRESSURE: 3852 -4201.53 -34.0917 -90.2401 -34.0917 -4344.53 2.69616 -90.2401 2.69616 -3705.27 GPRESSURE: 3852 -4201.72 -30.4879 -91.0037 -38.2618 -4348.59 2.99113 -87.6636 2.74125 -3707.35 ENERGY: 3852 3222.3820 4051.0260 5588.6896 12.8825 -111258.5564 5014.0733 0.0000 0.0000 0.0000 -93369.5029 0.0000 -93369.5029 -93369.5029 0.0000 -4083.7766 -4085.8877 369451.9076 -4083.7766 -4085.8877 PRESSURE: 3853 -4205.86 -33.124 -91.7349 -33.124 -4343.8 2.01609 -91.7349 2.01609 -3711.44 GPRESSURE: 3853 -4203.11 -29.1782 -91.5783 -37.1193 -4346.78 2.32619 -88.7497 2.42812 -3710.25 ENERGY: 3853 3223.2917 4051.5809 5588.6951 12.9105 -111260.6869 5014.3795 0.0000 0.0000 0.0000 -93369.8292 0.0000 -93369.8292 -93369.8292 0.0000 -4087.0337 -4086.7112 369451.9076 -4087.0337 -4086.7112 PRESSURE: 3854 -4216.2 -31.2653 -94.7594 -31.2653 -4343.85 0.548705 -94.7594 0.548705 -3725.39 GPRESSURE: 3854 -4205.96 -26.7018 -92.6928 -34.9906 -4343.09 0.853535 -90.8657 1.65001 -3716.11 ENERGY: 3854 3226.8519 4053.2957 5588.7262 12.9807 -111264.8855 5015.1308 0.0000 0.0000 0.0000 -93367.9002 0.0000 -93367.9002 -93367.9002 0.0000 -4095.1496 -4088.3870 369451.9076 -4095.1496 -4088.3870 LINE MINIMIZER BRACKET: DX 0.000530053 0.00106011 DU -0.326313 1.92899 DUDX -1331.45 224.374 3350.37 PRESSURE: 3855 -4205.23 -33.2574 -91.5287 -33.2574 -4343.87 2.09597 -91.5287 2.09597 -3710.59 GPRESSURE: 3855 -4202.91 -29.3564 -91.4967 -37.2748 -4347.02 2.40346 -88.6 2.45998 -3709.87 ENERGY: 3855 3223.1367 4051.4951 5588.6940 12.9065 -111260.4013 5014.3360 0.0000 0.0000 0.0000 -93369.8331 0.0000 -93369.8331 -93369.8331 0.0000 -4086.5654 -4086.5977 369451.9076 -4086.5654 -4086.5977 LINE MINIMIZER BRACKET: DX 0.000459261 7.0792e-05 DU -0.330167 0.00385446 DUDX -1331.45 16.3647 224.374 PRESSURE: 3856 -4204.84 -33.3465 -91.4012 -33.3465 -4343.9 2.16871 -91.4012 2.16871 -3710.03 GPRESSURE: 3856 -4202.79 -29.4756 -91.4494 -37.3782 -4347.16 2.47415 -88.5084 2.50065 -3709.6 ENERGY: 3856 3223.0416 4051.4414 5588.6933 12.9039 -111260.2089 5014.3082 0.0000 0.0000 0.0000 -93369.8205 0.0000 -93369.8205 -93369.8205 0.0000 -4086.2596 -4086.5169 369451.9076 -4086.2596 -4086.5169 LINE MINIMIZER BRACKET: DX 4.59261e-05 7.0792e-05 DU -0.0125532 0.00385446 DUDX -118.506 16.3647 224.374 PRESSURE: 3857 -4205.19 -33.2673 -91.5154 -33.2673 -4343.87 2.10491 -91.5154 2.10491 -3710.54 GPRESSURE: 3857 -4202.9 -29.3693 -91.4916 -37.2864 -4347.03 2.41183 -88.5902 2.46574 -3709.84 ENERGY: 3857 3223.1270 4051.4897 5588.6939 12.9062 -111260.3828 5014.3332 0.0000 0.0000 0.0000 -93369.8329 0.0000 -93369.8329 -93369.8329 0.0000 -4086.5355 -4086.5905 369451.9076 -4086.5355 -4086.5905 LINE MINIMIZER BRACKET: DX 4.59261e-06 7.0792e-05 DU -0.000201136 0.00385446 DUDX 2.87343 16.3647 224.374 PRESSURE: 3858 -4205.23 -33.2574 -91.5287 -33.2574 -4343.87 2.09597 -91.5287 2.09597 -3710.59 GPRESSURE: 3858 -4202.91 -29.3564 -91.4967 -37.2748 -4347.02 2.40347 -88.6 2.45998 -3709.87 ENERGY: 3858 3223.1367 4051.4951 5588.6940 12.9065 -111260.4013 5014.3360 0.0000 0.0000 0.0000 -93369.8330 0.0000 -93369.8330 -93369.8330 0.0000 -4086.5654 -4086.5977 369451.9076 -4086.5654 -4086.5977 LINE MINIMIZER REDUCING GRADIENT FROM 2739.65 TO 2.73965 PRESSURE: 3859 -4203.25 -34.9229 -92.393 -34.9229 -4343.56 1.54431 -92.393 1.54431 -3710.01 GPRESSURE: 3859 -4200.66 -31.3584 -91.2778 -38.9062 -4345.18 1.66913 -89.0595 1.99686 -3706.98 ENERGY: 3859 3223.6134 4051.3335 5588.6714 12.9112 -111261.8575 5014.4805 0.0000 0.0000 0.0000 -93370.8475 0.0000 -93370.8475 -93370.8475 0.0000 -4085.6085 -4084.2720 369451.9076 -4085.6085 -4084.2720 PRESSURE: 3860 -4201.84 -36.5711 -93.2252 -36.5711 -4343.89 0.968274 -93.2252 0.968274 -3710.07 GPRESSURE: 3860 -4198.47 -33.3696 -91.0031 -40.5425 -4343.45 0.898479 -89.452 1.49566 -3704.23 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3860 3224.6739 4051.3462 5588.6557 12.9238 -111263.3912 5014.6670 0.0000 0.0000 0.0000 -93371.1246 0.0000 -93371.1246 -93371.1246 0.0000 -4085.2675 -4082.0530 369451.9076 -4085.2675 -4082.0530 PRESSURE: 3861 -4200.72 -39.6811 -95.0323 -39.6811 -4346.36 -0.143243 -95.0323 -0.143243 -3711.9 GPRESSURE: 3861 -4194.22 -37.27 -90.5026 -43.6969 -4340.3 -0.640176 -90.2868 0.491949 -3698.99 ENERGY: 3861 3228.5499 4051.8943 5588.6450 12.9728 -111266.5927 5015.1704 0.0000 0.0000 0.0000 -93369.3604 0.0000 -93369.3604 -93369.3604 0.0000 -4086.3287 -4077.8351 369451.9076 -4086.3287 -4077.8351 LINE MINIMIZER BRACKET: DX 0.000533192 0.00106638 DU -0.277124 1.76423 DUDX -1242.11 258.659 3275.61 PRESSURE: 3862 -4202.02 -36.3134 -93.0884 -36.3134 -4343.79 1.06574 -93.0884 1.06574 -3709.98 GPRESSURE: 3862 -4198.82 -33.0495 -91.0537 -40.2862 -4343.73 1.02964 -89.3918 1.58138 -3704.65 ENERGY: 3862 3224.4572 4051.3320 5588.6579 12.9211 -111263.1161 5014.6331 0.0000 0.0000 0.0000 -93371.1148 0.0000 -93371.1148 -93371.1148 0.0000 -4085.2659 -4082.3993 369451.9076 -4085.2659 -4082.3993 LINE MINIMIZER BRACKET: DX 8.85882e-05 0.00106638 DU -0.00985577 1.76423 DUDX 8.93633 258.659 3275.61 PRESSURE: 3863 -4201.84 -36.5711 -93.2252 -36.5711 -4343.89 0.968274 -93.2252 0.968274 -3710.07 GPRESSURE: 3863 -4198.47 -33.3696 -91.003 -40.5425 -4343.45 0.89848 -89.452 1.49567 -3704.23 ENERGY: 3863 3224.6739 4051.3462 5588.6557 12.9238 -111263.3912 5014.6670 0.0000 0.0000 0.0000 -93371.1246 0.0000 -93371.1246 -93371.1246 0.0000 -4085.2675 -4082.0530 369451.9076 -4085.2675 -4082.0530 LINE MINIMIZER REDUCING GRADIENT FROM 2709.91 TO 2.70991 PRESSURE: 3864 -4199.25 -34.9199 -92.9919 -34.9199 -4341.65 0.893658 -92.9919 0.893658 -3707.01 GPRESSURE: 3864 -4198.46 -32.8848 -90.9806 -39.7362 -4342.22 0.530514 -90.1015 1.69569 -3701.33 ENERGY: 3864 3224.3446 4050.5067 5588.6288 12.9292 -111263.5243 5014.8945 0.0000 0.0000 0.0000 -93372.2205 0.0000 -93372.2205 -93372.2205 0.0000 -4082.6378 -4080.6686 369451.9076 -4082.6378 -4080.6686 PRESSURE: 3865 -4197.32 -33.2485 -92.7931 -33.2485 -4339.97 0.889483 -92.7931 0.889483 -3704.52 GPRESSURE: 3865 -4198.55 -32.3997 -90.9638 -38.9336 -4341.01 0.229482 -90.7442 1.95978 -3698.47 ENERGY: 3865 3224.4674 4049.8213 5588.6095 12.9434 -111263.7056 5015.1683 0.0000 0.0000 0.0000 -93372.6957 0.0000 -93372.6957 -93372.6957 0.0000 -4080.6021 -4079.3432 369451.9076 -4080.6021 -4079.3432 PRESSURE: 3866 -4195.07 -29.749 -92.4811 -29.749 -4338.23 0.860673 -92.4811 0.860673 -3701.18 GPRESSURE: 3866 -4198.7 -31.3397 -90.9125 -37.2497 -4338.63 -0.408983 -92.0008 2.43657 -3692.81 ENERGY: 3866 3226.0746 4048.9131 5588.5938 12.9985 -111264.0689 5015.8598 0.0000 0.0000 0.0000 -93371.6290 0.0000 -93371.6290 -93371.6290 0.0000 -4078.1592 -4076.7164 369451.9076 -4078.1592 -4076.7164 LINE MINIMIZER BRACKET: DX 0.000508434 0.00101687 DU -0.475123 1.06665 DUDX -1431.67 -149.372 2434.81 PRESSURE: 3867 -4197.04 -32.9015 -92.7685 -32.9015 -4339.76 0.86039 -92.7685 0.86039 -3704.11 GPRESSURE: 3867 -4198.61 -32.2924 -90.9704 -38.7646 -4340.83 0.140084 -90.8812 1.98242 -3697.92 ENERGY: 3867 3224.5463 4049.7028 5588.6065 12.9473 -111263.7822 5015.2287 0.0000 0.0000 0.0000 -93372.7506 0.0000 -93372.7506 -93372.7506 0.0000 -4080.3023 -4079.1208 369451.9076 -4080.3023 -4079.1208 LINE MINIMIZER BRACKET: DX 0.000101687 0.000915182 DU -0.0549309 1.12158 DUDX -149.372 107.789 2434.81 PRESSURE: 3868 -4197.06 -32.9371 -92.775 -32.9371 -4339.78 0.86068 -92.775 0.86068 -3704.14 GPRESSURE: 3868 -4198.6 -32.3043 -90.9744 -38.7823 -4340.85 0.145981 -90.8716 1.97698 -3697.97 ENERGY: 3868 3224.5376 4049.7144 5588.6068 12.9469 -111263.7728 5015.2226 0.0000 0.0000 0.0000 -93372.7445 0.0000 -93372.7445 -93372.7445 0.0000 -4080.3294 -4079.1412 369451.9076 -4080.3294 -4079.1412 LINE MINIMIZER BRACKET: DX 1.01687e-05 0.000915182 DU -0.00608125 1.12158 DUDX 82.068 107.789 2434.81 PRESSURE: 3869 -4197.04 -32.9015 -92.7685 -32.9015 -4339.76 0.86039 -92.7685 0.86039 -3704.11 GPRESSURE: 3869 -4198.61 -32.2924 -90.9704 -38.7646 -4340.83 0.140083 -90.8811 1.98242 -3697.92 ENERGY: 3869 3224.5463 4049.7028 5588.6065 12.9473 -111263.7822 5015.2287 0.0000 0.0000 0.0000 -93372.7506 0.0000 -93372.7506 -93372.7506 0.0000 -4080.3023 -4079.1208 369451.9076 -4080.3023 -4079.1208 LINE MINIMIZER REDUCING GRADIENT FROM 3002.61 TO 3.00261 PRESSURE: 3870 -4198 -32.3203 -91.2252 -32.3203 -4337.43 1.12448 -91.2252 1.12448 -3707.89 GPRESSURE: 3870 -4201.74 -32.3189 -90.1303 -38.5433 -4340.32 -0.29904 -90.5209 1.64283 -3703.34 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3870 3224.1024 4048.5539 5588.5779 12.9585 -111263.7336 5015.6569 0.0000 0.0000 0.0000 -93373.8840 0.0000 -93373.8840 -93373.8840 0.0000 -4081.1026 -4081.7993 369451.9076 -4081.1026 -4081.7993 PRESSURE: 3871 -4199.52 -31.7172 -89.6881 -31.7172 -4335.61 1.41332 -89.6881 1.41332 -3712.21 GPRESSURE: 3871 -4204.88 -32.3424 -89.2697 -38.3288 -4339.78 -0.72368 -90.1423 1.31428 -3708.76 ENERGY: 3871 3224.2065 4047.5764 5588.5552 12.9739 -111263.6625 5016.1364 0.0000 0.0000 0.0000 -93374.2139 0.0000 -93374.2139 -93374.2139 0.0000 -4082.4498 -4084.4701 369451.9076 -4082.4498 -4084.4701 PRESSURE: 3872 -4204.29 -30.4318 -86.6176 -30.4318 -4333.97 1.96457 -86.6176 1.96457 -3722.87 GPRESSURE: 3872 -4211.15 -32.3868 -87.4827 -37.9007 -4339.01 -1.62587 -89.3023 0.606808 -3719.96 ENERGY: 3872 3226.0640 4046.1354 5588.5274 13.0172 -111263.7051 5017.2559 0.0000 0.0000 0.0000 -93372.7052 0.0000 -93372.7052 -93372.7052 0.0000 -4087.0446 -4090.0402 369451.9076 -4087.0446 -4090.0402 LINE MINIMIZER BRACKET: DX 0.000495399 0.000990798 DU -0.329962 1.50875 DUDX -1468.29 71.5161 3171.29 PRESSURE: 3873 -4199.32 -31.7879 -89.8516 -31.7879 -4335.78 1.38371 -89.8516 1.38371 -3711.78 GPRESSURE: 3873 -4204.54 -32.3473 -89.3663 -38.359 -4339.84 -0.682676 -90.1915 1.34736 -3708.24 ENERGY: 3873 3224.1714 4047.6664 5588.5572 12.9722 -111263.6720 5016.0861 0.0000 0.0000 0.0000 -93374.2186 0.0000 -93374.2186 -93374.2186 0.0000 -4082.2920 -4084.2043 369451.9076 -4082.2920 -4084.2043 LINE MINIMIZER BRACKET: DX 0.000445859 4.95399e-05 DU -0.334629 0.00466724 DUDX -1468.29 -82.6917 71.5161 PRESSURE: 3874 -4199.38 -31.7654 -89.8166 -31.7654 -4335.75 1.39158 -89.8166 1.39158 -3711.88 GPRESSURE: 3874 -4204.63 -32.3402 -89.3471 -38.3458 -4339.83 -0.691354 -90.183 1.34099 -3708.35 ENERGY: 3874 3224.1792 4047.6452 5588.5568 12.9726 -111263.6747 5016.0978 0.0000 0.0000 0.0000 -93374.2231 0.0000 -93374.2231 -93374.2231 0.0000 -4082.3334 -4084.2714 369451.9076 -4082.3334 -4084.2714 LINE MINIMIZER BRACKET: DX 1.15785e-05 3.79615e-05 DU -0.00448954 0.00915678 DUDX -82.6917 -46.6212 71.5161 PRESSURE: 3875 -4199.39 -31.7613 -89.8011 -31.7613 -4335.74 1.39518 -89.8011 1.39518 -3711.92 GPRESSURE: 3875 -4204.66 -32.3412 -89.3367 -38.3446 -4339.83 -0.693262 -90.176 1.33982 -3708.4 ENERGY: 3875 3224.1817 4047.6383 5588.5566 12.9727 -111263.6771 5016.1017 0.0000 0.0000 0.0000 -93374.2260 0.0000 -93374.2260 -93374.2260 0.0000 -4082.3487 -4084.2953 369451.9076 -4082.3487 -4084.2953 LINE MINIMIZER BRACKET: DX 3.79615e-06 3.41653e-05 DU -0.0028899 0.0120467 DUDX -46.6212 -34.7961 71.5161 PRESSURE: 3876 -4199.4 -31.7625 -89.787 -31.7625 -4335.72 1.39843 -89.787 1.39843 -3711.94 GPRESSURE: 3876 -4204.68 -32.3471 -89.3272 -38.3484 -4339.82 -0.694918 -90.17 1.33821 -3708.43 ENERGY: 3876 3224.1841 4047.6321 5588.5565 12.9729 -111263.6727 5016.1051 0.0000 0.0000 0.0000 -93374.2220 0.0000 -93374.2220 -93374.2220 0.0000 -4082.3556 -4084.3101 369451.9076 -4082.3556 -4084.3101 LINE MINIMIZER BRACKET: DX 3.79615e-06 3.41653e-06 DU -0.0028899 0.00392516 DUDX -46.6212 -34.7961 -24.2198 PRESSURE: 3877 -4199.39 -31.7613 -89.8011 -31.7613 -4335.74 1.39518 -89.8011 1.39518 -3711.92 GPRESSURE: 3877 -4204.66 -32.3412 -89.3367 -38.3446 -4339.83 -0.693258 -90.176 1.33981 -3708.4 ENERGY: 3877 3224.1817 4047.6383 5588.5566 12.9727 -111263.6771 5016.1017 0.0000 0.0000 0.0000 -93374.2260 0.0000 -93374.2260 -93374.2260 0.0000 -4082.3487 -4084.2953 369451.9076 -4082.3487 -4084.2953 LINE MINIMIZER REDUCING GRADIENT FROM 3050.84 TO 3.05084 PRESSURE: 3878 -4200.73 -34.3783 -90.229 -34.3783 -4338.06 1.96151 -90.229 1.96151 -3710.48 GPRESSURE: 3878 -4204.23 -33.8071 -89.5934 -39.6209 -4340.28 -0.000602781 -90.7442 1.32999 -3708.17 ENERGY: 3878 3224.5468 4046.9172 5588.5374 12.9347 -111264.8207 5016.5063 0.0000 0.0000 0.0000 -93375.3782 0.0000 -93375.3782 -93375.3782 0.0000 -4083.0891 -4084.2286 369451.9076 -4083.0891 -4084.2286 PRESSURE: 3879 -4202.7 -36.8686 -90.7257 -36.8686 -4341.03 2.54229 -90.7257 2.54229 -3709.6 GPRESSURE: 3879 -4203.9 -35.1713 -89.8918 -40.7937 -4340.86 0.694506 -91.3467 1.32341 -3707.96 ENERGY: 3879 3225.4797 4046.3761 5588.5251 12.9016 -111266.0204 5016.9627 0.0000 0.0000 0.0000 -93375.7753 0.0000 -93375.7753 -93375.7753 0.0000 -4084.4438 -4084.2394 369451.9076 -4084.4438 -4084.2394 PRESSURE: 3880 -4208.41 -41.8639 -91.7578 -41.8639 -4348.52 3.66556 -91.7578 3.66556 -3709.6 GPRESSURE: 3880 -4203.37 -37.9761 -90.4298 -43.2366 -4341.95 2.01392 -92.4729 1.23605 -3707.66 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3880 3229.0516 4045.8335 5588.5212 12.8498 -111268.4459 5018.0364 0.0000 0.0000 0.0000 -93374.1533 0.0000 -93374.1533 -93374.1533 0.0000 -4088.8448 -4084.3266 369451.9076 -4088.8448 -4084.3266 LINE MINIMIZER BRACKET: DX 0.00049981 0.000999619 DU -0.397043 1.62199 DUDX -1470.26 114.103 3299.94 PRESSURE: 3881 -4202.46 -36.6149 -90.6666 -36.6149 -4340.7 2.49563 -90.6666 2.49563 -3709.66 GPRESSURE: 3881 -4203.92 -35.0295 -89.8527 -40.6713 -4340.79 0.636589 -91.2786 1.33519 -3707.97 ENERGY: 3881 3225.3608 4046.4221 5588.5260 12.9047 -111265.8911 5016.9147 0.0000 0.0000 0.0000 -93375.7627 0.0000 -93375.7627 -93375.7627 0.0000 -4084.2734 -4084.2279 369451.9076 -4084.2734 -4084.2279 LINE MINIMIZER BRACKET: DX 4.9981e-05 0.000999619 DU -0.0125585 1.62199 DUDX -44.5918 114.103 3299.94 PRESSURE: 3882 -4202.67 -36.8277 -90.72 -36.8277 -4340.98 2.53123 -90.72 2.53123 -3709.61 GPRESSURE: 3882 -4203.91 -35.1477 -89.8895 -40.7733 -4340.85 0.681519 -91.34 1.32185 -3707.97 ENERGY: 3882 3225.4608 4046.3831 5588.5253 12.9021 -111266.0033 5016.9552 0.0000 0.0000 0.0000 -93375.7769 0.0000 -93375.7769 -93375.7769 0.0000 -4084.4200 -4084.2409 369451.9076 -4084.4200 -4084.2409 LINE MINIMIZER BRACKET: DX 4.21765e-05 7.80442e-06 DU -0.0142189 0.0016604 DUDX -44.5918 89.314 114.103 PRESSURE: 3883 -4202.65 -36.8042 -90.7087 -36.8042 -4340.95 2.53231 -90.7087 2.53231 -3709.62 GPRESSURE: 3883 -4203.92 -35.1335 -89.8801 -40.761 -4340.84 0.68152 -91.3283 1.32741 -3707.97 ENERGY: 3883 3225.4501 4046.3871 5588.5253 12.9024 -111265.9950 5016.9509 0.0000 0.0000 0.0000 -93375.7791 0.0000 -93375.7791 -93375.7791 0.0000 -4084.4080 -4084.2429 369451.9076 -4084.4080 -4084.2429 LINE MINIMIZER BRACKET: DX 3.77598e-05 4.41674e-06 DU -0.0164177 0.00219887 DUDX -44.5918 75.2592 89.314 PRESSURE: 3884 -4202.63 -36.7873 -90.7007 -36.7873 -4340.92 2.52523 -90.7007 2.52523 -3709.62 GPRESSURE: 3884 -4203.91 -35.1255 -89.8736 -40.7541 -4340.84 0.673423 -91.3199 1.32509 -3707.96 ENERGY: 3884 3225.4410 4046.3906 5588.5254 12.9026 -111265.9799 5016.9473 0.0000 0.0000 0.0000 -93375.7730 0.0000 -93375.7730 -93375.7730 0.0000 -4084.3896 -4084.2366 369451.9076 -4084.3896 -4084.2366 LINE MINIMIZER BRACKET: DX 3.77598e-06 4.41674e-06 DU -0.00608321 0.00219887 DUDX 63.2755 75.2592 89.314 PRESSURE: 3885 -4202.65 -36.8042 -90.7087 -36.8042 -4340.95 2.53231 -90.7087 2.53231 -3709.62 GPRESSURE: 3885 -4203.92 -35.1335 -89.8801 -40.761 -4340.84 0.681516 -91.3283 1.32742 -3707.97 ENERGY: 3885 3225.4501 4046.3871 5588.5253 12.9024 -111265.9950 5016.9509 0.0000 0.0000 0.0000 -93375.7791 0.0000 -93375.7791 -93375.7791 0.0000 -4084.4080 -4084.2429 369451.9076 -4084.4080 -4084.2429 LINE MINIMIZER REDUCING GRADIENT FROM 2820.38 TO 2.82038 PRESSURE: 3886 -4206.57 -37.3759 -90.9209 -37.3759 -4345.21 2.94723 -90.9209 2.94723 -3711.26 GPRESSURE: 3886 -4203.1 -35.4887 -90.1623 -40.4328 -4340.65 1.64338 -91.8625 2.1109 -3706.04 ENERGY: 3886 3225.8611 4046.7434 5588.5275 12.8584 -111268.2153 5017.3074 0.0000 0.0000 0.0000 -93376.9175 0.0000 -93376.9175 -93376.9175 0.0000 -4087.6771 -4083.2650 369451.9076 -4087.6771 -4083.2650 PRESSURE: 3887 -4211.09 -37.8394 -91.214 -37.8394 -4349.98 3.33158 -91.214 3.33158 -3713.48 GPRESSURE: 3887 -4202.38 -35.762 -90.4942 -40.018 -4340.46 2.5609 -92.4322 2.85007 -3704.18 ENERGY: 3887 3226.7038 4047.2517 5588.5375 12.8226 -111270.4867 5017.7141 0.0000 0.0000 0.0000 -93377.4571 0.0000 -93377.4571 -93377.4571 0.0000 -4091.5149 -4082.3429 369451.9076 -4091.5149 -4082.3429 PRESSURE: 3888 -4221.51 -38.7728 -91.8759 -38.7728 -4361.13 4.1918 -91.8759 4.1918 -3719.32 GPRESSURE: 3888 -4200.75 -36.3688 -91.1361 -39.2506 -4340.19 4.46733 -93.5551 4.39627 -3700.31 ENERGY: 3888 3229.6875 4048.7246 5588.5812 12.7755 -111274.9550 5018.6832 0.0000 0.0000 0.0000 -93376.5032 0.0000 -93376.5032 -93376.5032 0.0000 -4100.6548 -4080.4178 369451.9076 -4100.6548 -4080.4178 LINE MINIMIZER BRACKET: DX 0.000506492 0.00101298 DU -0.539617 0.95394 DUDX -1580.17 -336.138 2168.93 PRESSURE: 3889 -4212.33 -38.0171 -91.3129 -38.0171 -4351.37 3.4407 -91.3129 3.4407 -3714.14 GPRESSURE: 3889 -4202.15 -35.8937 -90.5965 -39.9678 -4340.47 2.81041 -92.6005 3.05147 -3703.68 ENERGY: 3889 3226.9972 4047.4107 5588.5414 12.8145 -111271.0863 5017.8296 0.0000 0.0000 0.0000 -93377.4929 0.0000 -93377.4929 -93377.4929 0.0000 -4092.6121 -4082.1014 369451.9076 -4092.6121 -4082.1014 LINE MINIMIZER BRACKET: DX 0.000133233 0.000879752 DU -0.0357806 0.989721 DUDX -336.138 -8.14408 2168.93 PRESSURE: 3890 -4213.19 -38.0709 -91.3653 -38.0709 -4352.32 3.52301 -91.3653 3.52301 -3714.61 GPRESSURE: 3890 -4202.03 -35.9175 -90.6527 -39.8711 -4340.48 2.98535 -92.6985 3.19454 -3703.37 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3890 3227.2074 4047.5214 5588.5443 12.8095 -111271.4961 5017.9078 0.0000 0.0000 0.0000 -93377.5057 0.0000 -93377.5057 -93377.5057 0.0000 -4093.3706 -4081.9577 369451.9076 -4093.3706 -4081.9577 LINE MINIMIZER BRACKET: DX 8.79752e-05 0.000791777 DU -0.0128027 1.00252 DUDX -8.14408 208.768 2168.93 PRESSURE: 3891 -4212.93 -38.0471 -91.3553 -38.0471 -4352.05 3.48916 -91.3553 3.48916 -3714.46 GPRESSURE: 3891 -4202.06 -35.9029 -90.641 -39.8915 -4340.49 2.92457 -92.6746 3.14284 -3703.45 ENERGY: 3891 3227.1441 4047.4883 5588.5434 12.8109 -111271.3767 5017.8846 0.0000 0.0000 0.0000 -93377.5053 0.0000 -93377.5053 -93377.5053 0.0000 -4093.1469 -4082.0007 369451.9076 -4093.1469 -4082.0007 LINE MINIMIZER BRACKET: DX 2.59197e-05 0.000791777 DU -0.000398938 1.00252 DUDX 144.896 208.768 2168.93 PRESSURE: 3892 -4213.19 -38.0709 -91.3653 -38.0709 -4352.32 3.52301 -91.3653 3.52301 -3714.61 GPRESSURE: 3892 -4202.03 -35.9175 -90.6527 -39.8711 -4340.48 2.98535 -92.6985 3.19454 -3703.37 ENERGY: 3892 3227.2074 4047.5214 5588.5443 12.8095 -111271.4961 5017.9078 0.0000 0.0000 0.0000 -93377.5057 0.0000 -93377.5057 -93377.5057 0.0000 -4093.3706 -4081.9577 369451.9076 -4093.3706 -4081.9577 LINE MINIMIZER REDUCING GRADIENT FROM 2962.36 TO 2.96236 PRESSURE: 3893 -4213.08 -38.7468 -88.6093 -38.7468 -4352.99 1.96311 -88.6093 1.96311 -3717.77 GPRESSURE: 3893 -4200.89 -37.842 -88.1294 -40.6356 -4340.14 1.53282 -90.4145 1.79203 -3704.74 ENERGY: 3893 3226.7350 4048.1233 5588.5578 12.8004 -111273.1110 5018.4565 0.0000 0.0000 0.0000 -93378.4380 0.0000 -93378.4380 -93378.4380 0.0000 -4094.6131 -4081.9226 369451.9076 -4094.6131 -4081.9226 PRESSURE: 3894 -4213.61 -39.3827 -85.8937 -39.3827 -4354.26 0.484438 -85.8937 0.484438 -3721.63 GPRESSURE: 3894 -4199.84 -39.7459 -85.6168 -41.3795 -4339.83 0.150287 -88.1374 0.462962 -3706.25 ENERGY: 3894 3226.8660 4048.9159 5588.5788 12.7977 -111274.7859 5019.0604 0.0000 0.0000 0.0000 -93378.5671 0.0000 -93378.5671 -93378.5671 0.0000 -4096.4975 -4081.9724 369451.9076 -4096.4975 -4081.9724 PRESSURE: 3895 -4216.33 -40.5023 -80.45 -40.5023 -4358.63 -2.53127 -80.45 -2.53127 -3731.3 GPRESSURE: 3895 -4197.71 -43.4744 -80.4595 -42.7845 -4339.43 -2.69415 -83.4554 -2.28232 -3709.52 ENERGY: 3895 3228.9433 4051.0732 5588.6434 12.8120 -111278.2181 5020.4401 0.0000 0.0000 0.0000 -93376.3061 0.0000 -93376.3061 -93376.3061 0.0000 -4102.0859 -4082.2212 369451.9076 -4102.0859 -4082.2212 LINE MINIMIZER BRACKET: DX 0.000479014 0.000958028 DU -0.129119 2.26097 DUDX -1214 540.261 4071.51 PRESSURE: 3896 -4213.39 -39.1635 -86.7942 -39.1635 -4353.8 0.94814 -86.7942 0.94814 -3720.3 GPRESSURE: 3896 -4200.21 -39.1034 -86.453 -41.1212 -4339.95 0.581596 -88.896 0.87808 -3705.77 ENERGY: 3896 3226.7552 4048.6303 5588.5710 12.7979 -111274.2494 5018.8527 0.0000 0.0000 0.0000 -93378.6423 0.0000 -93378.6423 -93378.6423 0.0000 -4095.8278 -4081.9764 369451.9076 -4095.8278 -4081.9764 LINE MINIMIZER BRACKET: DX 0.000319228 0.000159785 DU -0.204355 0.0752357 DUDX -1214 -45.5828 540.261 PRESSURE: 3897 -4213.41 -39.1847 -86.701 -39.1847 -4353.85 0.91359 -86.701 0.91359 -3720.43 GPRESSURE: 3897 -4200.17 -39.1671 -86.3662 -41.1462 -4339.95 0.550383 -88.8173 0.84835 -3705.82 ENERGY: 3897 3226.7632 4048.6579 5588.5717 12.7978 -111274.3064 5018.8732 0.0000 0.0000 0.0000 -93378.6426 0.0000 -93378.6426 -93378.6426 0.0000 -4095.8955 -4081.9793 369451.9076 -4095.8955 -4081.9793 LINE MINIMIZER BRACKET: DX 1.59785e-05 0.000143807 DU -0.000230868 0.0754665 DUDX -45.5828 13.0181 540.261 PRESSURE: 3898 -4213.4 -39.1801 -86.7267 -39.1801 -4353.84 0.924669 -86.7267 0.924669 -3720.4 GPRESSURE: 3898 -4200.18 -39.1526 -86.3902 -41.1406 -4339.95 0.560747 -88.8396 0.858495 -3705.81 ENERGY: 3898 3226.7613 4048.6514 5588.5715 12.7979 -111274.2954 5018.8683 0.0000 0.0000 0.0000 -93378.6451 0.0000 -93378.6451 -93378.6451 0.0000 -4095.8820 -4081.9812 369451.9076 -4095.8820 -4081.9812 LINE MINIMIZER BRACKET: DX 1.2192e-05 3.78658e-06 DU -0.00277261 0.00254174 DUDX -45.5828 -0.846323 13.0181 LINE MINIMIZER REDUCING GRADIENT FROM 2734.17 TO 2.73417 PRESSURE: 3899 -4208.45 -39.3042 -86.687 -39.3042 -4349.57 0.140939 -86.687 0.140939 -3713.59 GPRESSURE: 3899 -4200.75 -39.7914 -86.1964 -40.8245 -4340.56 0.416265 -88.7688 0.224645 -3705.92 ENERGY: 3899 3225.4170 4048.8720 5588.5612 12.8026 -111274.7467 5019.4217 0.0000 0.0000 0.0000 -93379.6721 0.0000 -93379.6721 -93379.6721 0.0000 -4090.5347 -4082.4134 369451.9076 -4090.5347 -4082.4134 PRESSURE: 3900 -4204 -39.4766 -86.6482 -39.4766 -4345.84 -0.653999 -86.6482 -0.653999 -3707.22 GPRESSURE: 3900 -4201.35 -40.5035 -85.9714 -40.5752 -4341.22 0.256113 -88.6718 -0.423669 -3705.97 TIMING: 3900 CPU: 43.9084, 0.0108976/step Wall: 43.9084, 0.0108976/step, 0.000302711 hours remaining, 3792.484375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3900 3224.5526 4049.2940 5588.5574 12.8136 -111275.1976 5020.0216 0.0000 0.0000 0.0000 -93379.9585 0.0000 -93379.9585 -93379.9585 0.0000 -4085.6850 -4082.8496 369451.9076 -4085.6850 -4082.8496 PRESSURE: 3901 -4196.79 -39.736 -86.6359 -39.736 -4339.93 -2.31529 -86.6359 -2.31529 -3696.13 GPRESSURE: 3901 -4202.77 -41.894 -85.5149 -40.0485 -4342.62 -0.136567 -88.4438 -1.79734 -3706.26 ENERGY: 3901 3224.2650 4050.7416 5588.5691 12.8540 -111276.2326 5021.3664 0.0000 0.0000 0.0000 -93378.4365 0.0000 -93378.4365 -93378.4365 0.0000 -4077.6155 -4083.8807 369451.9076 -4077.6155 -4083.8807 LINE MINIMIZER BRACKET: DX 0.00051428 0.00102856 DU -0.286453 1.52205 DUDX -1338.85 59.3491 2870.05 PRESSURE: 3902 -4204.43 -39.457 -86.6403 -39.457 -4346.2 -0.571822 -86.6403 -0.571822 -3707.84 GPRESSURE: 3902 -4201.3 -40.4283 -85.9841 -40.5964 -4341.17 0.27478 -88.6706 -0.35662 -3705.97 ENERGY: 3902 3224.6174 4049.2427 5588.5575 12.8122 -111275.1592 5019.9595 0.0000 0.0000 0.0000 -93379.9699 0.0000 -93379.9699 -93379.9699 0.0000 -4086.1546 -4082.8133 369451.9076 -4086.1546 -4082.8133 LINE MINIMIZER BRACKET: DX 0.000462852 5.1428e-05 DU -0.297863 0.0114106 DUDX -1338.85 -80.6154 59.3491 PRESSURE: 3903 -4204.36 -39.4597 -86.6451 -39.4597 -4346.15 -0.581295 -86.6451 -0.581295 -3707.76 GPRESSURE: 3903 -4201.3 -40.4381 -85.986 -40.5937 -4341.18 0.273461 -88.6746 -0.363829 -3705.97 ENERGY: 3903 3224.6085 4049.2494 5588.5575 12.8124 -111275.1629 5019.9677 0.0000 0.0000 0.0000 -93379.9674 0.0000 -93379.9674 -93379.9674 0.0000 -4086.0902 -4082.8167 369451.9076 -4086.0902 -4082.8167 LINE MINIMIZER BRACKET: DX 0.000462852 6.85291e-06 DU -0.297863 0.00251978 DUDX -1338.85 -80.6154 -61.9873 PRESSURE: 3904 -4204.43 -39.457 -86.6403 -39.457 -4346.2 -0.571823 -86.6403 -0.571823 -3707.84 GPRESSURE: 3904 -4201.3 -40.4283 -85.9841 -40.5964 -4341.17 0.274774 -88.6706 -0.35662 -3705.97 ENERGY: 3904 3224.6174 4049.2427 5588.5575 12.8122 -111275.1593 5019.9595 0.0000 0.0000 0.0000 -93379.9700 0.0000 -93379.9700 -93379.9700 0.0000 -4086.1546 -4082.8133 369451.9076 -4086.1546 -4082.8133 LINE MINIMIZER REDUCING GRADIENT FROM 2353.19 TO 2.35319 PRESSURE: 3905 -4200.97 -39.2433 -87.1009 -39.2433 -4340.9 -0.578877 -87.1009 -0.578877 -3702 GPRESSURE: 3905 -4202.85 -39.9399 -86.7191 -39.5817 -4341.42 1.42944 -89.0367 0.600737 -3706.09 ENERGY: 3905 3223.7717 4049.7114 5588.5126 12.8327 -111276.1791 5020.4539 0.0000 0.0000 0.0000 -93380.8967 0.0000 -93380.8967 -93380.8967 0.0000 -4081.2885 -4083.4506 369451.9076 -4081.2885 -4083.4506 PRESSURE: 3906 -4198.01 -38.9966 -87.5728 -38.9966 -4336.2 -0.630676 -87.5728 -0.630676 -3696.69 GPRESSURE: 3906 -4204.49 -39.4341 -87.4356 -38.5529 -4341.87 2.53437 -89.3783 1.51037 -3706.31 ENERGY: 3906 3223.3305 4050.3242 5588.4727 12.8594 -111277.3229 5020.9874 0.0000 0.0000 0.0000 -93381.3488 0.0000 -93381.3488 -93381.3488 0.0000 -4076.9668 -4084.2248 369451.9076 -4076.9668 -4084.2248 PRESSURE: 3907 -4193.4 -38.5365 -88.6015 -38.5365 -4328.09 -0.572987 -88.6015 -0.572987 -3687.51 GPRESSURE: 3907 -4207.88 -38.5073 -88.8648 -36.5802 -4342.85 4.89412 -90.0598 3.492 -3706.96 ENERGY: 3907 3223.6627 4051.9817 5588.4083 12.9309 -111279.7076 5022.1753 0.0000 0.0000 0.0000 -93380.5486 0.0000 -93380.5486 -93380.5486 0.0000 -4069.6655 -4085.8964 369451.9076 -4069.6655 -4085.8964 LINE MINIMIZER BRACKET: DX 0.000555674 0.00111135 DU -0.45207 0.80015 DUDX -1310.32 -265.811 1833.22 PRESSURE: 3908 -4197.29 -38.9438 -87.7249 -38.9438 -4335.02 -0.617748 -87.7249 -0.617748 -3695.36 GPRESSURE: 3908 -4204.94 -39.3133 -87.6493 -38.2909 -4342.01 2.8591 -89.491 1.78464 -3706.41 ENERGY: 3908 3223.2808 4050.5140 5588.4629 12.8676 -111277.6495 5021.1380 0.0000 0.0000 0.0000 -93381.3862 0.0000 -93381.3862 -93381.3862 0.0000 -4075.8913 -4084.4533 369451.9076 -4075.8913 -4084.4533 LINE MINIMIZER BRACKET: DX 0.000149833 0.000961515 DU -0.0374373 0.837587 DUDX -265.811 16.5164 1833.22 PRESSURE: 3909 -4197.37 -38.944 -87.7116 -38.944 -4335.15 -0.615758 -87.7116 -0.615758 -3695.5 GPRESSURE: 3909 -4204.91 -39.3199 -87.63 -38.3117 -4342.01 2.82992 -89.4815 1.76033 -3706.41 ENERGY: 3909 3223.2844 4050.4946 5588.4638 12.8668 -111277.6285 5021.1228 0.0000 0.0000 0.0000 -93381.3961 0.0000 -93381.3961 -93381.3961 0.0000 -4076.0097 -4084.4428 369451.9076 -4076.0097 -4084.4428 LINE MINIMIZER BRACKET: DX 0.00013485 1.49833e-05 DU -0.0473448 0.00990747 DUDX -265.811 -11.7477 16.5164 PRESSURE: 3910 -4197.37 -38.9434 -87.7129 -38.9434 -4335.14 -0.615893 -87.7129 -0.615893 -3695.49 GPRESSURE: 3910 -4204.91 -39.3185 -87.6319 -38.309 -4342.01 2.8329 -89.4824 1.76279 -3706.41 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3910 3223.2840 4050.4965 5588.4637 12.8668 -111277.6317 5021.1244 0.0000 0.0000 0.0000 -93381.3961 0.0000 -93381.3961 -93381.3961 0.0000 -4075.9989 -4084.4450 369451.9076 -4075.9989 -4084.4450 LINE MINIMIZER BRACKET: DX 1.49833e-06 1.3485e-05 DU -4.61765e-05 0.00995365 DUDX -11.7477 -8.9252 16.5164 PRESSURE: 3911 -4197.36 -38.9431 -87.712 -38.9431 -4335.13 -0.616296 -87.712 -0.616296 -3695.48 GPRESSURE: 3911 -4204.92 -39.3179 -87.6317 -38.307 -4342.01 2.83538 -89.4812 1.76477 -3706.41 ENERGY: 3911 3223.2837 4050.4983 5588.4637 12.8669 -111277.6337 5021.1257 0.0000 0.0000 0.0000 -93381.3954 0.0000 -93381.3954 -93381.3954 0.0000 -4075.9884 -4084.4460 369451.9076 -4075.9884 -4084.4460 LINE MINIMIZER BRACKET: DX 1.49833e-06 1.3485e-06 DU -4.61765e-05 0.000714248 DUDX -11.7477 -8.9252 -6.39414 PRESSURE: 3912 -4197.37 -38.9434 -87.7129 -38.9434 -4335.14 -0.615895 -87.7129 -0.615895 -3695.49 GPRESSURE: 3912 -4204.91 -39.3185 -87.6319 -38.309 -4342.01 2.83289 -89.4824 1.76279 -3706.41 ENERGY: 3912 3223.2840 4050.4965 5588.4637 12.8668 -111277.6317 5021.1244 0.0000 0.0000 0.0000 -93381.3962 0.0000 -93381.3962 -93381.3962 0.0000 -4075.9989 -4084.4450 369451.9076 -4075.9989 -4084.4450 LINE MINIMIZER REDUCING GRADIENT FROM 3281.36 TO 3.28136 PRESSURE: 3913 -4195.57 -39.9924 -86.9363 -39.9924 -4331.66 -1.73115 -86.9363 -1.73115 -3696.18 GPRESSURE: 3913 -4202.68 -40.6156 -86.9835 -39.1019 -4339.65 2.05042 -88.3213 1.35531 -3705.3 ENERGY: 3913 3223.3119 4051.4454 5588.4269 12.8890 -111280.2571 5021.6499 0.0000 0.0000 0.0000 -93382.5340 0.0000 -93382.5340 -93382.5340 0.0000 -4074.4696 -4082.5438 369451.9076 -4074.4696 -4082.5438 PRESSURE: 3914 -4194.33 -41.0264 -86.1531 -41.0264 -4328.82 -2.80205 -86.1531 -2.80205 -3697.46 GPRESSURE: 3914 -4200.45 -41.9149 -86.2861 -39.8972 -4337.36 1.30555 -87.1113 0.985264 -3704.2 ENERGY: 3914 3223.9242 4052.5716 5588.3965 12.9176 -111282.8916 5022.2338 0.0000 0.0000 0.0000 -93382.8480 0.0000 -93382.8480 -93382.8480 0.0000 -4073.5347 -4080.6681 369451.9076 -4073.5347 -4080.6681 PRESSURE: 3915 -4193.72 -43.0574 -84.6865 -43.0574 -4324.9 -4.93445 -84.6865 -4.93445 -3701.77 GPRESSURE: 3915 -4196.18 -44.5481 -84.871 -41.5285 -4332.83 -0.189172 -84.657 0.23597 -3702 ENERGY: 3915 3226.9092 4055.3555 5588.3546 12.9942 -111288.2086 5023.5847 0.0000 0.0000 0.0000 -93381.0105 0.0000 -93381.0105 -93381.0105 0.0000 -4073.4640 -4077.0029 369451.9076 -4073.4640 -4077.0029 LINE MINIMIZER BRACKET: DX 0.00046028 0.00092056 DU -0.313985 1.8375 DUDX -1533.58 220.814 3758.74 PRESSURE: 3916 -4194.44 -40.9124 -86.2438 -40.9124 -4329.12 -2.68269 -86.2438 -2.68269 -3697.27 GPRESSURE: 3916 -4200.72 -41.7668 -86.3693 -39.8113 -4337.62 1.38395 -87.2557 1.02093 -3704.33 ENERGY: 3916 3223.8179 4052.4244 5588.3998 12.9137 -111282.5643 5022.1592 0.0000 0.0000 0.0000 -93382.8493 0.0000 -93382.8493 -93382.8493 0.0000 -4073.6123 -4080.8910 369451.9076 -4073.6123 -4080.8910 LINE MINIMIZER BRACKET: DX 0.000404001 5.62786e-05 DU -0.315243 0.0012588 DUDX -1533.58 5.899 220.814 PRESSURE: 3917 -4194.53 -40.8212 -86.3097 -40.8212 -4329.32 -2.57773 -86.3097 -2.57773 -3697.14 GPRESSURE: 3917 -4200.9 -41.6516 -86.4286 -39.7401 -4337.79 1.46008 -87.3606 1.06365 -3704.43 ENERGY: 3917 3223.7470 4052.3204 5588.4023 12.9110 -111282.3191 5022.1062 0.0000 0.0000 0.0000 -93382.8321 0.0000 -93382.8321 -93382.8321 0.0000 -4073.6625 -4081.0406 369451.9076 -4073.6625 -4081.0406 LINE MINIMIZER BRACKET: DX 4.04001e-05 5.62786e-05 DU -0.0171158 0.0012588 DUDX -148.298 5.899 220.814 PRESSURE: 3918 -4194.46 -40.8999 -86.2495 -40.8999 -4329.14 -2.6717 -86.2495 -2.6717 -3697.26 GPRESSURE: 3918 -4200.74 -41.7519 -86.3744 -39.8006 -4337.64 1.39219 -87.2651 1.02578 -3704.34 ENERGY: 3918 3223.8106 4052.4139 5588.4001 12.9135 -111282.5426 5022.1539 0.0000 0.0000 0.0000 -93382.8506 0.0000 -93382.8506 -93382.8506 0.0000 -4073.6200 -4080.9088 369451.9076 -4073.6200 -4080.9088 LINE MINIMIZER BRACKET: DX 3.63601e-05 4.04001e-06 DU -0.0184703 0.00135449 DUDX -148.298 -9.51595 5.899 PRESSURE: 3919 -4194.46 -40.9002 -86.2486 -40.9002 -4329.14 -2.67365 -86.2486 -2.67365 -3697.26 GPRESSURE: 3919 -4200.74 -41.7523 -86.3735 -39.8008 -4337.64 1.39037 -87.2639 1.02448 -3704.34 ENERGY: 3919 3223.8113 4052.4150 5588.4001 12.9135 -111282.5453 5022.1544 0.0000 0.0000 0.0000 -93382.8510 0.0000 -93382.8510 -93382.8510 0.0000 -4073.6197 -4080.9076 369451.9076 -4073.6197 -4080.9076 LINE MINIMIZER BRACKET: DX 4.04001e-07 3.63601e-06 DU -0.000377906 0.0017324 DUDX -9.51595 -7.9797 5.899 PRESSURE: 3920 -4194.46 -40.9009 -86.248 -40.9009 -4329.14 -2.67451 -86.248 -2.67451 -3697.26 GPRESSURE: 3920 -4200.74 -41.7533 -86.373 -39.8014 -4337.64 1.38976 -87.2629 1.02419 -3704.34 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3920 3223.8120 4052.4159 5588.4000 12.9135 -111282.5473 5022.1549 0.0000 0.0000 0.0000 -93382.8510 0.0000 -93382.8510 -93382.8510 0.0000 -4073.6192 -4080.9061 369451.9076 -4073.6192 -4080.9061 LINE MINIMIZER BRACKET: DX 4.04001e-07 3.63601e-07 DU -0.000377906 2.24705e-05 DUDX -9.51595 -7.9797 -6.59142 PRESSURE: 3921 -4194.46 -40.9002 -86.2486 -40.9002 -4329.14 -2.67365 -86.2486 -2.67365 -3697.26 GPRESSURE: 3921 -4200.74 -41.7523 -86.3735 -39.8008 -4337.64 1.39037 -87.2639 1.02448 -3704.34 ENERGY: 3921 3223.8113 4052.4150 5588.4001 12.9135 -111282.5453 5022.1544 0.0000 0.0000 0.0000 -93382.8510 0.0000 -93382.8510 -93382.8510 0.0000 -4073.6197 -4080.9076 369451.9076 -4073.6197 -4080.9076 LINE MINIMIZER REDUCING GRADIENT FROM 3065.37 TO 3.06537 PRESSURE: 3922 -4195.22 -41.0044 -87.6382 -41.0044 -4329.4 -1.5439 -87.6382 -1.5439 -3696.35 GPRESSURE: 3922 -4197.77 -42.3811 -87.4434 -40.2857 -4334.85 1.52754 -88.2208 1.38008 -3699.24 ENERGY: 3922 3224.1142 4052.9819 5588.4032 12.8974 -111284.9254 5022.5077 0.0000 0.0000 0.0000 -93384.0210 0.0000 -93384.0210 -93384.0210 0.0000 -4073.6593 -4077.2854 369451.9076 -4073.6593 -4077.2854 PRESSURE: 3923 -4196.5 -41.0869 -89.0981 -41.0869 -4330.11 -0.391728 -89.0981 -0.391728 -3696.03 GPRESSURE: 3923 -4194.77 -43.009 -88.5497 -40.7634 -4331.95 1.67635 -89.2042 1.75669 -3694.18 ENERGY: 3923 3224.8306 4053.7114 5588.4123 12.8867 -111287.2839 5022.9183 0.0000 0.0000 0.0000 -93384.5245 0.0000 -93384.5245 -93384.5245 0.0000 -4074.2119 -4073.6313 369451.9076 -4074.2119 -4073.6313 PRESSURE: 3924 -4200.78 -41.0446 -91.9244 -41.0446 -4333.07 1.9888 -91.9244 1.9888 -3697.25 GPRESSURE: 3924 -4188.88 -44.1035 -90.5589 -41.5716 -4326.04 2.03098 -90.9567 2.57109 -3684.29 ENERGY: 3924 3227.5096 4055.6583 5588.4488 12.8818 -111292.1109 5023.9195 0.0000 0.0000 0.0000 -93383.6929 0.0000 -93383.6929 -93383.6929 0.0000 -4077.0352 -4066.4012 369451.9076 -4077.0352 -4066.4012 LINE MINIMIZER BRACKET: DX 0.000475242 0.000950484 DU -0.503515 0.831605 DUDX -1765.63 -460.066 2178.52 PRESSURE: 3925 -4197.06 -41.1048 -89.5491 -41.1048 -4330.44 0.00346626 -89.5491 0.00346626 -3696.08 GPRESSURE: 3925 -4193.73 -43.2171 -88.8679 -40.9221 -4330.9 1.72517 -89.4813 1.88294 -3692.47 ENERGY: 3925 3225.1734 4054.0005 5588.4169 12.8843 -111288.0943 5023.0735 0.0000 0.0000 0.0000 -93384.5457 0.0000 -93384.5457 -93384.5457 0.0000 -4074.5238 -4072.3670 369451.9076 -4074.5238 -4072.3670 LINE MINIMIZER BRACKET: DX 0.000163778 0.000786706 DU -0.0211548 0.85276 DUDX -460.066 -8.10935 2178.52 PRESSURE: 3926 -4197.36 -41.1005 -89.8123 -41.1005 -4330.68 0.197563 -89.8123 0.197563 -3696.15 GPRESSURE: 3926 -4193.24 -43.3058 -89.0668 -40.9883 -4330.46 1.75154 -89.6597 1.94787 -3691.68 ENERGY: 3926 3225.3557 4054.1462 5588.4193 12.8834 -111288.5163 5023.1505 0.0000 0.0000 0.0000 -93384.5612 0.0000 -93384.5612 -93384.5612 0.0000 -4074.7305 -4071.7934 369451.9076 -4074.7305 -4071.7934 LINE MINIMIZER BRACKET: DX 7.86706e-05 0.000708036 DU -0.0155413 0.868301 DUDX -8.10935 209.301 2178.52 PRESSURE: 3927 -4197.28 -41.1019 -89.7551 -41.1019 -4330.61 0.147288 -89.7551 0.147288 -3696.13 GPRESSURE: 3927 -4193.37 -43.2826 -89.027 -40.9716 -4330.57 1.74358 -89.6243 1.93029 -3691.88 ENERGY: 3927 3225.3077 4054.1083 5588.4187 12.8836 -111288.4054 5023.1306 0.0000 0.0000 0.0000 -93384.5565 0.0000 -93384.5565 -93384.5565 0.0000 -4074.6734 -4071.9387 369451.9076 -4074.6734 -4071.9387 LINE MINIMIZER BRACKET: DX 2.02357e-05 0.000708036 DU -0.00469966 0.868301 DUDX 153.361 209.301 2178.52 PRESSURE: 3928 -4197.36 -41.1005 -89.8123 -41.1005 -4330.68 0.197561 -89.8123 0.197561 -3696.15 GPRESSURE: 3928 -4193.24 -43.3058 -89.0668 -40.9883 -4330.46 1.75154 -89.6597 1.94787 -3691.68 ENERGY: 3928 3225.3557 4054.1462 5588.4193 12.8834 -111288.5163 5023.1505 0.0000 0.0000 0.0000 -93384.5612 0.0000 -93384.5612 -93384.5612 0.0000 -4074.7305 -4071.7934 369451.9076 -4074.7305 -4071.7934 LINE MINIMIZER REDUCING GRADIENT FROM 3085.57 TO 3.08557 PRESSURE: 3929 -4196.23 -40.8634 -89.0461 -40.8634 -4329.87 1.74709 -89.0461 1.74709 -3693.83 GPRESSURE: 3929 -4192.89 -42.7836 -88.6273 -40.9184 -4329.96 2.26991 -89.0132 2.36252 -3691.15 ENERGY: 3929 3224.8318 4053.6400 5588.4219 12.8554 -111289.0719 5023.6965 0.0000 0.0000 0.0000 -93385.6261 0.0000 -93385.6261 -93385.6261 0.0000 -4073.3124 -4071.3325 369451.9076 -4073.3124 -4071.3325 PRESSURE: 3930 -4195.74 -40.6148 -88.2419 -40.6148 -4329.66 3.25945 -88.2419 3.25945 -3691.93 GPRESSURE: 3930 -4192.59 -42.2561 -88.1026 -40.8436 -4329.47 2.74657 -88.283 2.73214 -3690.44 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3930 3224.8195 4053.2988 5588.4307 12.8323 -111289.5998 5024.3084 0.0000 0.0000 0.0000 -93385.9099 0.0000 -93385.9099 -93385.9099 0.0000 -4072.4441 -4070.8366 369451.9076 -4072.4441 -4070.8366 PRESSURE: 3931 -4196.6 -40.0442 -86.904 -40.0442 -4331.28 6.38949 -86.904 6.38949 -3690.1 GPRESSURE: 3931 -4192.11 -41.185 -87.1923 -40.6732 -4328.78 3.78218 -86.9621 3.55602 -3689.24 ENERGY: 3931 3226.3349 4053.1116 5588.4668 12.8005 -111290.8676 5025.7394 0.0000 0.0000 0.0000 -93384.4142 0.0000 -93384.4142 -93384.4142 0.0000 -4072.6594 -4070.0454 369451.9076 -4072.6594 -4070.0454 LINE MINIMIZER BRACKET: DX 0.00045384 0.00090768 DU -0.283774 1.49569 DUDX -1487.85 116.758 3356.57 PRESSURE: 3932 -4195.81 -40.6494 -88.3038 -40.6494 -4329.69 3.11853 -88.3038 3.11853 -3692.12 GPRESSURE: 3932 -4192.67 -42.3178 -88.1383 -40.8604 -4329.56 2.70892 -88.3397 2.7052 -3690.53 ENERGY: 3932 3224.7977 4053.3255 5588.4296 12.8344 -111289.5784 5024.2442 0.0000 0.0000 0.0000 -93385.9470 0.0000 -93385.9470 -93385.9470 0.0000 -4072.5378 -4070.9195 369451.9076 -4072.5378 -4070.9195 LINE MINIMIZER BRACKET: DX 0.000408456 4.5384e-05 DU -0.320854 0.0370802 DUDX -1487.85 -44.0802 116.758 PRESSURE: 3933 -4195.8 -40.6479 -88.2988 -40.6479 -4329.7 3.13405 -88.2988 3.13405 -3692.1 GPRESSURE: 3933 -4192.66 -42.3135 -88.136 -40.8607 -4329.56 2.7141 -88.3347 2.70932 -3690.53 ENERGY: 3933 3224.7997 4053.3228 5588.4297 12.8342 -111289.5853 5024.2506 0.0000 0.0000 0.0000 -93385.9484 0.0000 -93385.9484 -93385.9484 0.0000 -4072.5332 -4070.9163 369451.9076 -4072.5332 -4070.9163 LINE MINIMIZER BRACKET: DX 4.5384e-06 4.08456e-05 DU -0.00138962 0.0384698 DUDX -44.0802 -28.0068 116.758 PRESSURE: 3934 -4195.8 -40.6433 -88.2957 -40.6433 -4329.7 3.14532 -88.2957 3.14532 -3692.08 GPRESSURE: 3934 -4192.66 -42.3061 -88.1356 -40.8574 -4329.55 2.71618 -88.3325 2.71045 -3690.52 ENERGY: 3934 3224.8015 4053.3203 5588.4298 12.8340 -111289.5872 5024.2564 0.0000 0.0000 0.0000 -93385.9453 0.0000 -93385.9453 -93385.9453 0.0000 -4072.5246 -4070.9090 369451.9076 -4072.5246 -4070.9090 LINE MINIMIZER BRACKET: DX 4.5384e-06 4.08456e-06 DU -0.00138962 0.00311085 DUDX -44.0802 -28.0068 -13.5425 PRESSURE: 3935 -4195.8 -40.6479 -88.2988 -40.6479 -4329.7 3.13405 -88.2988 3.13405 -3692.1 GPRESSURE: 3935 -4192.66 -42.3135 -88.136 -40.8607 -4329.56 2.71411 -88.3347 2.70932 -3690.53 ENERGY: 3935 3224.7997 4053.3228 5588.4297 12.8342 -111289.5853 5024.2506 0.0000 0.0000 0.0000 -93385.9484 0.0000 -93385.9484 -93385.9484 0.0000 -4072.5332 -4070.9163 369451.9076 -4072.5332 -4070.9163 LINE MINIMIZER REDUCING GRADIENT FROM 2905.1 TO 2.9051 PRESSURE: 3936 -4194.67 -41.3547 -86.4488 -41.3547 -4327.02 2.33425 -86.4488 2.33425 -3694.37 GPRESSURE: 3936 -4194.8 -41.8235 -86.352 -41.1681 -4329.93 1.41795 -86.1807 1.7048 -3696.23 ENERGY: 3936 3223.9886 4051.9391 5588.4089 12.8269 -111289.0663 5024.9413 0.0000 0.0000 0.0000 -93386.9616 0.0000 -93386.9616 -93386.9616 0.0000 -4072.0189 -4073.6502 369451.9076 -4072.0189 -4073.6502 PRESSURE: 3937 -4194.12 -42.0202 -84.598 -42.0202 -4325.01 1.57909 -84.598 1.57909 -3697.22 GPRESSURE: 3937 -4197 -41.2972 -84.5299 -41.4315 -4330.46 0.170041 -83.9935 0.747413 -3701.99 ENERGY: 3937 3223.7103 4050.7195 5588.3940 12.8255 -111288.6401 5025.6914 0.0000 0.0000 0.0000 -93387.2994 0.0000 -93387.2994 -93387.2994 0.0000 -4072.1151 -4076.4869 369451.9076 -4072.1151 -4076.4869 PRESSURE: 3938 -4194.46 -43.4044 -81.0174 -43.4044 -4322.44 0.118399 -81.0174 0.118399 -3704.34 GPRESSURE: 3938 -4201.34 -40.3027 -80.9156 -42.0199 -4331.45 -2.29427 -79.6244 -1.13486 -3713.41 ENERGY: 3938 3224.7533 4048.7729 5588.3819 12.8408 -111287.6933 5027.3770 0.0000 0.0000 0.0000 -93385.5675 0.0000 -93385.5675 -93385.5675 0.0000 -4073.7448 -4082.0635 369451.9076 -4073.7448 -4082.0635 LINE MINIMIZER BRACKET: DX 0.000483653 0.000967305 DU -0.337736 1.73191 DUDX -1364.75 179.195 3285.66 PRESSURE: 3939 -4194.15 -41.9539 -84.7939 -41.9539 -4325.21 1.66274 -84.7939 1.66274 -3696.91 GPRESSURE: 3939 -4196.77 -41.3519 -84.7246 -41.4053 -4330.42 0.30437 -84.2255 0.851514 -3701.42 ENERGY: 3939 3223.7143 4050.8365 5588.3952 12.8254 -111288.6920 5025.6120 0.0000 0.0000 0.0000 -93387.3085 0.0000 -93387.3085 -93387.3085 0.0000 -4072.0905 -4076.2053 369451.9076 -4072.0905 -4076.2053 LINE MINIMIZER BRACKET: DX 0.000434269 4.93835e-05 DU -0.346916 0.00917987 DUDX -1364.75 21.4454 179.195 PRESSURE: 3940 -4194.19 -41.8996 -84.9733 -41.8996 -4325.38 1.741 -84.9733 1.741 -3696.62 GPRESSURE: 3940 -4196.59 -41.4029 -84.9017 -41.388 -4330.38 0.426332 -84.437 0.94937 -3700.88 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3940 3223.7224 4050.9408 5588.3964 12.8253 -111288.7275 5025.5427 0.0000 0.0000 0.0000 -93387.2998 0.0000 -93387.2998 -93387.2998 0.0000 -4072.0628 -4075.9480 369451.9076 -4072.0628 -4075.9480 LINE MINIMIZER BRACKET: DX 4.34269e-05 4.93835e-05 DU -0.00871897 0.00917987 DUDX -117.457 21.4454 179.195 PRESSURE: 3941 -4194.15 -41.9481 -84.8097 -41.9481 -4325.23 1.66982 -84.8097 1.66982 -3696.88 GPRESSURE: 3941 -4196.76 -41.3565 -84.7406 -41.4031 -4330.42 0.315731 -84.2446 0.860164 -3701.36 ENERGY: 3941 3223.7149 4050.8469 5588.3953 12.8254 -111288.6956 5025.6050 0.0000 0.0000 0.0000 -93387.3080 0.0000 -93387.3080 -93387.3080 0.0000 -4072.0877 -4076.1797 369451.9076 -4072.0877 -4076.1797 LINE MINIMIZER BRACKET: DX 4.34269e-06 4.93835e-05 DU -0.000536829 0.00917987 DUDX 7.55059 21.4454 179.195 PRESSURE: 3942 -4194.15 -41.9539 -84.7939 -41.9539 -4325.21 1.66274 -84.7939 1.66274 -3696.91 GPRESSURE: 3942 -4196.77 -41.3519 -84.7246 -41.4052 -4330.42 0.304371 -84.2255 0.851514 -3701.42 ENERGY: 3942 3223.7143 4050.8365 5588.3952 12.8254 -111288.6920 5025.6120 0.0000 0.0000 0.0000 -93387.3085 0.0000 -93387.3085 -93387.3085 0.0000 -4072.0905 -4076.2053 369451.9076 -4072.0905 -4076.2053 LINE MINIMIZER REDUCING GRADIENT FROM 2744.28 TO 2.74428 PRESSURE: 3943 -4197.91 -41.8216 -85.1479 -41.8216 -4327.55 1.71493 -85.1479 1.71493 -3698.52 GPRESSURE: 3943 -4199.76 -40.4774 -84.2037 -41.3376 -4332.13 0.328049 -83.5437 1.61391 -3702.76 ENERGY: 3943 3223.9829 4049.7165 5588.3738 12.8298 -111289.4738 5026.2606 0.0000 0.0000 0.0000 -93388.3102 0.0000 -93388.3102 -93388.3102 0.0000 -4074.6596 -4078.2186 369451.9076 -4074.6596 -4078.2186 PRESSURE: 3944 -4202.05 -41.7257 -85.506 -41.7257 -4330.28 1.77652 -85.506 1.77652 -3700.66 GPRESSURE: 3944 -4202.66 -39.6632 -83.6567 -41.3174 -4333.74 0.348173 -82.8264 2.36913 -3704.15 ENERGY: 3944 3224.7080 4048.7687 5588.3588 12.8412 -111290.2046 5026.9651 0.0000 0.0000 0.0000 -93388.5629 0.0000 -93388.5629 -93388.5629 0.0000 -4077.6614 -4080.1850 369451.9076 -4077.6614 -4080.1850 PRESSURE: 3945 -4211.94 -41.2925 -86.34 -41.2925 -4337.44 2.03681 -86.34 2.03681 -3706.44 GPRESSURE: 3945 -4208.63 -37.8451 -82.6018 -41.0873 -4337.2 0.492299 -81.4184 3.97498 -3706.96 ENERGY: 3945 3227.5313 4047.3902 5588.3480 12.8849 -111291.8141 5028.5479 0.0000 0.0000 0.0000 -93387.1118 0.0000 -93387.1118 -93387.1118 0.0000 -4085.2728 -4084.2625 369451.9076 -4085.2728 -4084.2625 LINE MINIMIZER BRACKET: DX 0.000489304 0.000978608 DU -0.252629 1.45104 DUDX -1363.13 22.3839 2812.48 PRESSURE: 3946 -4201.63 -41.7397 -85.4808 -41.7397 -4329.98 1.78599 -85.4808 1.78599 -3700.4 GPRESSURE: 3946 -4202.39 -39.7474 -83.7246 -41.3233 -4333.58 0.362434 -82.9102 2.30951 -3703.98 ENERGY: 3946 3224.6150 4048.8557 5588.3600 12.8397 -111290.1280 5026.8921 0.0000 0.0000 0.0000 -93388.5655 0.0000 -93388.5655 -93388.5655 0.0000 -4077.3357 -4079.9847 369451.9076 -4077.3357 -4079.9847 LINE MINIMIZER BRACKET: DX 0.000440374 4.89304e-05 DU -0.255297 0.00266735 DUDX -1363.13 -116.279 22.3839 PRESSURE: 3947 -4201.77 -41.7315 -85.489 -41.7315 -4330.1 1.78518 -85.489 1.78518 -3700.49 GPRESSURE: 3947 -4202.49 -39.7151 -83.7015 -41.3177 -4333.65 0.36003 -82.8819 2.33284 -3704.04 ENERGY: 3947 3224.6461 4048.8259 5588.3595 12.8402 -111290.1602 5026.9169 0.0000 0.0000 0.0000 -93388.5716 0.0000 -93388.5716 -93388.5716 0.0000 -4077.4525 -4080.0597 369451.9076 -4077.4525 -4080.0597 LINE MINIMIZER BRACKET: DX 1.66565e-05 3.22739e-05 DU -0.00602611 0.00869346 DUDX -116.279 -69.1012 22.3839 PRESSURE: 3948 -4201.8 -41.73 -85.4922 -41.73 -4330.12 1.7852 -85.4922 1.7852 -3700.5 GPRESSURE: 3948 -4202.51 -39.7089 -83.6984 -41.3169 -4333.66 0.359785 -82.8779 2.33742 -3704.05 ENERGY: 3948 3224.6524 4048.8200 5588.3595 12.8403 -111290.1657 5026.9218 0.0000 0.0000 0.0000 -93388.5717 0.0000 -93388.5717 -93388.5717 0.0000 -4077.4746 -4080.0735 369451.9076 -4077.4746 -4080.0735 LINE MINIMIZER BRACKET: DX 3.29453e-06 2.89794e-05 DU -0.000156903 0.00885037 DUDX -69.1012 -59.748 22.3839 PRESSURE: 3949 -4201.83 -41.7282 -85.4952 -41.7282 -4330.13 1.78243 -85.4952 1.78243 -3700.52 GPRESSURE: 3949 -4202.52 -39.703 -83.6958 -41.3157 -4333.67 0.356491 -82.8746 2.33873 -3704.06 ENERGY: 3949 3224.6578 4048.8149 5588.3594 12.8404 -111290.1681 5026.9261 0.0000 0.0000 0.0000 -93388.5695 0.0000 -93388.5695 -93388.5695 0.0000 -4077.4917 -4080.0832 369451.9076 -4077.4917 -4080.0832 LINE MINIMIZER BRACKET: DX 3.29453e-06 2.89794e-06 DU -0.000156903 0.00221517 DUDX -69.1012 -59.748 -51.5199 PRESSURE: 3950 -4201.8 -41.73 -85.4922 -41.73 -4330.12 1.7852 -85.4922 1.7852 -3700.5 GPRESSURE: 3950 -4202.51 -39.7089 -83.6984 -41.3169 -4333.66 0.359788 -82.8779 2.33742 -3704.05 TIMING: 3950 CPU: 44.4522, 0.010876/step Wall: 44.4522, 0.010876/step, 0.000151055 hours remaining, 3792.484375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3950 3224.6524 4048.8200 5588.3595 12.8403 -111290.1656 5026.9218 0.0000 0.0000 0.0000 -93388.5717 0.0000 -93388.5717 -93388.5717 0.0000 -4077.4746 -4080.0735 369451.9076 -4077.4746 -4080.0735 LINE MINIMIZER REDUCING GRADIENT FROM 2732.65 TO 2.73265 PRESSURE: 3951 -4205.25 -41.1988 -84.8983 -41.1988 -4335.72 1.88791 -84.8983 1.88791 -3701.7 GPRESSURE: 3951 -4200.98 -39.5855 -82.7167 -41.5672 -4333.8 1.20737 -82.0449 3.73635 -3701.22 ENERGY: 3951 3225.7881 4048.5241 5588.3438 12.8494 -111292.5667 5027.4847 0.0000 0.0000 0.0000 -93389.5766 0.0000 -93389.5766 -93389.5766 0.0000 -4080.8874 -4078.6675 369451.9076 -4080.8874 -4078.6675 PRESSURE: 3952 -4209.12 -40.6651 -84.3834 -40.6651 -4341.79 2.04713 -84.3834 2.04713 -3703.41 GPRESSURE: 3952 -4199.41 -39.4619 -81.787 -41.8209 -4333.94 2.10292 -81.2621 5.18284 -3698.44 ENERGY: 3952 3227.3739 4048.3841 5588.3349 12.8637 -111294.9685 5028.1015 0.0000 0.0000 0.0000 -93389.9103 0.0000 -93389.9103 -93389.9103 0.0000 -4084.7742 -4077.2632 369451.9076 -4084.7742 -4077.2632 PRESSURE: 3953 -4218.53 -39.6132 -83.2364 -39.6132 -4355.47 2.39843 -83.2364 2.39843 -3708.19 GPRESSURE: 3953 -4196.53 -39.2427 -79.7281 -42.3609 -4334.29 3.89023 -79.4908 8.07142 -3692.83 ENERGY: 3953 3231.9020 4048.5715 5588.3373 12.9084 -111299.8651 5029.5020 0.0000 0.0000 0.0000 -93388.6439 0.0000 -93388.6439 -93388.6439 0.0000 -4094.0620 -4074.5498 369451.9076 -4094.0620 -4074.5498 LINE MINIMIZER BRACKET: DX 0.000493413 0.000986827 DU -0.333788 1.26642 DUDX -1414.41 -90.9174 2576.46 PRESSURE: 3954 -4209.95 -40.5587 -84.2675 -40.5587 -4343.08 2.07997 -84.2675 2.07997 -3703.83 GPRESSURE: 3954 -4199.09 -39.4368 -81.5848 -41.8718 -4333.98 2.28244 -81.0904 5.47269 -3697.9 ENERGY: 3954 3227.7452 4048.3748 5588.3339 12.8672 -111295.4594 5028.2314 0.0000 0.0000 0.0000 -93389.9067 0.0000 -93389.9067 -93389.9067 0.0000 -4085.6193 -4076.9931 369451.9076 -4085.6193 -4076.9931 LINE MINIMIZER BRACKET: DX 0.000493413 9.86827e-05 DU -0.333788 0.00360083 DUDX -1414.41 -90.9174 174.546 PRESSURE: 3955 -4209.42 -40.6212 -84.3494 -40.6212 -4342.23 2.04936 -84.3494 2.04936 -3703.56 GPRESSURE: 3955 -4199.31 -39.4475 -81.7228 -41.832 -4333.94 2.15807 -81.2076 5.27778 -3698.25 ENERGY: 3955 3227.5043 4048.3801 5588.3345 12.8650 -111295.1420 5028.1476 0.0000 0.0000 0.0000 -93389.9105 0.0000 -93389.9105 -93389.9105 0.0000 -4085.0718 -4077.1647 369451.9076 -4085.0718 -4077.1647 LINE MINIMIZER BRACKET: DX 3.521e-05 6.34726e-05 DU -0.00012943 0.00373026 DUDX -90.9174 3.76084 174.546 PRESSURE: 3956 -4209.35 -40.6326 -84.3583 -40.6326 -4342.12 2.05265 -84.3583 2.05265 -3703.52 GPRESSURE: 3956 -4199.34 -39.4512 -81.7397 -41.8292 -4333.93 2.1481 -81.2222 5.25774 -3698.3 ENERGY: 3956 3227.4712 4048.3810 5588.3346 12.8646 -111295.0979 5028.1359 0.0000 0.0000 0.0000 -93389.9106 0.0000 -93389.9106 -93389.9106 0.0000 -4084.9962 -4077.1894 369451.9076 -4084.9962 -4077.1894 LINE MINIMIZER BRACKET: DX 2.6307e-05 8.903e-06 DU -0.00025832 0.00012889 DUDX -90.9174 -20.2015 3.76084 PRESSURE: 3957 -4209.37 -40.6296 -84.3545 -40.6296 -4342.15 2.05287 -84.3545 2.05287 -3703.53 GPRESSURE: 3957 -4199.33 -39.4504 -81.7335 -41.8305 -4333.93 2.15226 -81.2169 5.26472 -3698.28 ENERGY: 3957 3227.4808 4048.3807 5588.3346 12.8647 -111295.1097 5028.1393 0.0000 0.0000 0.0000 -93389.9095 0.0000 -93389.9095 -93389.9095 0.0000 -4085.0171 -4077.1811 369451.9076 -4085.0171 -4077.1811 LINE MINIMIZER BRACKET: DX 2.6307e-05 2.59315e-06 DU -0.00025832 0.00110426 DUDX -90.9174 -20.2015 -13.2249 PRESSURE: 3958 -4209.35 -40.6326 -84.3583 -40.6326 -4342.12 2.05265 -84.3583 2.05265 -3703.52 GPRESSURE: 3958 -4199.34 -39.4511 -81.7397 -41.8292 -4333.93 2.1481 -81.2222 5.25774 -3698.3 ENERGY: 3958 3227.4712 4048.3810 5588.3346 12.8646 -111295.0979 5028.1359 0.0000 0.0000 0.0000 -93389.9106 0.0000 -93389.9106 -93389.9106 0.0000 -4084.9962 -4077.1894 369451.9076 -4084.9962 -4077.1894 LINE MINIMIZER REDUCING GRADIENT FROM 2940.17 TO 2.94017 PRESSURE: 3959 -4210.13 -40.7048 -83.6903 -40.7048 -4343.23 1.61567 -83.6903 1.61567 -3708.03 GPRESSURE: 3959 -4196.6 -39.7672 -81.7203 -42.1384 -4331.16 2.38825 -81.6708 5.88974 -3699.02 ENERGY: 3959 3227.9441 4048.5072 5588.3180 12.8916 -111297.3840 5028.7611 0.0000 0.0000 0.0000 -93390.9621 0.0000 -93390.9621 -93390.9621 0.0000 -4087.1299 -4075.5951 369451.9076 -4087.1299 -4075.5951 PRESSURE: 3960 -4211.48 -40.7008 -83.0061 -40.7008 -4344.75 1.21418 -83.0061 1.21418 -3712.92 GPRESSURE: 3960 -4193.93 -40.021 -81.6577 -42.378 -4328.27 2.65139 -82.0676 6.54751 -3699.62 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3960 3228.8817 4048.7952 5588.3082 12.9234 -111299.6097 5029.4452 0.0000 0.0000 0.0000 -93391.2560 0.0000 -93391.2560 -93391.2560 0.0000 -4089.7190 -4073.9371 369451.9076 -4089.7190 -4073.9371 PRESSURE: 3961 -4215.83 -40.6492 -81.802 -40.6492 -4349.75 0.390749 -81.802 0.390749 -3724.53 GPRESSURE: 3961 -4188.67 -40.5015 -81.6079 -42.8164 -4322.85 3.12958 -82.9414 7.80925 -3701.1 ENERGY: 3961 3232.1564 4049.8566 5588.3087 13.0020 -111304.3033 5030.9956 0.0000 0.0000 0.0000 -93389.9839 0.0000 -93389.9839 -93389.9839 0.0000 -4096.7013 -4070.8715 369451.9076 -4096.7013 -4070.8715 LINE MINIMIZER BRACKET: DX 0.000469013 0.000938026 DU -0.293908 1.27203 DUDX -1501.15 -58.3011 2848.94 PRESSURE: 3962 -4211.83 -40.7074 -82.8832 -40.7074 -4345.16 1.13792 -82.8832 1.13792 -3713.94 GPRESSURE: 3962 -4193.42 -40.0791 -81.6563 -42.4328 -4327.73 2.70786 -82.1576 6.68442 -3699.71 ENERGY: 3962 3229.1251 4048.8722 5588.3070 12.9304 -111300.0668 5029.5892 0.0000 0.0000 0.0000 -93391.2429 0.0000 -93391.2429 -93391.2429 0.0000 -4090.3114 -4073.6200 369451.9076 -4090.3114 -4073.6200 LINE MINIMIZER BRACKET: DX 0.000469013 9.38026e-05 DU -0.293908 0.0131205 DUDX -1501.15 -58.3011 231.121 PRESSURE: 3963 -4211.52 -40.6951 -82.9916 -40.6951 -4344.8 1.19186 -82.9916 1.19186 -3713.07 GPRESSURE: 3963 -4193.84 -40.0234 -81.661 -42.3796 -4328.18 2.64809 -82.0844 6.55684 -3699.63 ENERGY: 3963 3228.9164 4048.8061 5588.3080 12.9244 -111299.6693 5029.4662 0.0000 0.0000 0.0000 -93391.2481 0.0000 -93391.2481 -93391.2481 0.0000 -4089.7968 -4073.8823 369451.9076 -4089.7968 -4073.8823 LINE MINIMIZER BRACKET: DX 0.000469013 1.37979e-05 DU -0.293908 0.00783866 DUDX -1501.15 -58.3011 -15.7312 PRESSURE: 3964 -4211.48 -40.7008 -83.0061 -40.7008 -4344.75 1.21418 -83.0061 1.21418 -3712.92 GPRESSURE: 3964 -4193.93 -40.021 -81.6577 -42.378 -4328.27 2.65139 -82.0676 6.54752 -3699.62 ENERGY: 3964 3228.8817 4048.7952 5588.3082 12.9234 -111299.6097 5029.4452 0.0000 0.0000 0.0000 -93391.2560 0.0000 -93391.2560 -93391.2560 0.0000 -4089.7190 -4073.9371 369451.9076 -4089.7190 -4073.9371 LINE MINIMIZER REDUCING GRADIENT FROM 2900.02 TO 2.90002 PRESSURE: 3965 -4208.82 -40.9696 -82.637 -40.9696 -4340.62 2.27323 -82.637 2.27323 -3708.51 GPRESSURE: 3965 -4194.36 -39.9176 -82.1622 -42.476 -4327.81 3.27502 -82.9506 7.61719 -3697.38 ENERGY: 3965 3227.9864 4048.9760 5588.2994 12.9239 -111300.6185 5030.1326 0.0000 0.0000 0.0000 -93392.3002 0.0000 -93392.3002 -93392.3002 0.0000 -4085.9805 -4073.1795 369451.9076 -4085.9805 -4073.1795 PRESSURE: 3966 -4206.74 -41.1617 -82.3682 -41.1617 -4336.9 3.34868 -82.3682 3.34868 -3704.7 GPRESSURE: 3966 -4194.85 -39.7484 -82.7417 -42.5112 -4327.23 3.89653 -83.9076 8.67851 -3695.24 ENERGY: 3966 3227.5819 4049.3137 5588.2959 12.9287 -111301.6454 5030.8770 0.0000 0.0000 0.0000 -93392.6483 0.0000 -93392.6483 -93392.6483 0.0000 -4082.7794 -4072.4396 369451.9076 -4082.7794 -4072.4396 PRESSURE: 3967 -4204.22 -41.5988 -81.7957 -41.5988 -4331.09 5.68716 -81.7957 5.68716 -3698.65 GPRESSURE: 3967 -4195.89 -39.4978 -83.7929 -42.6637 -4326.12 5.27285 -85.6976 10.9313 -3691.01 ENERGY: 3967 3228.2445 4050.4597 5588.3047 12.9512 -111303.7535 5032.5418 0.0000 0.0000 0.0000 -93391.2517 0.0000 -93391.2517 -93391.2517 0.0000 -4077.9864 -4071.0084 369451.9076 -4077.9864 -4071.0084 LINE MINIMIZER BRACKET: DX 0.000472425 0.00094485 DU -0.348054 1.39657 DUDX -1431.34 39.2043 2990.8 PRESSURE: 3968 -4206.9 -41.1312 -82.3996 -41.1312 -4337.23 3.24385 -82.3996 3.24385 -3705.06 GPRESSURE: 3968 -4194.78 -39.7531 -82.6894 -42.4963 -4327.27 3.83867 -83.8178 8.57633 -3695.45 ENERGY: 3968 3227.6003 4049.2729 5588.2960 12.9280 -111301.5324 5030.7999 0.0000 0.0000 0.0000 -93392.6353 0.0000 -93392.6353 -93392.6353 0.0000 -4083.0654 -4072.5023 369451.9076 -4083.0654 -4072.5023 LINE MINIMIZER BRACKET: DX 4.72425e-05 0.00094485 DU -0.0129862 1.39657 DUDX -107.934 39.2043 2990.8 PRESSURE: 3969 -4206.75 -41.1613 -82.3686 -41.1613 -4336.94 3.33802 -82.3686 3.33802 -3704.74 GPRESSURE: 3969 -4194.84 -39.7514 -82.7336 -42.5124 -4327.24 3.89053 -83.8958 8.66802 -3695.26 ENERGY: 3969 3227.5835 4049.3095 5588.2959 12.9286 -111301.6359 5030.8692 0.0000 0.0000 0.0000 -93392.6491 0.0000 -93392.6491 -93392.6491 0.0000 -4082.8097 -4072.4478 369451.9076 -4082.8097 -4072.4478 LINE MINIMIZER BRACKET: DX 4.25183e-05 4.72425e-06 DU -0.013834 0.000847799 DUDX -107.934 24.5119 39.2043 PRESSURE: 3970 -4206.76 -41.1608 -82.3719 -41.1608 -4336.96 3.32291 -82.3719 3.32291 -3704.76 GPRESSURE: 3970 -4194.83 -39.7544 -82.7296 -42.5134 -4327.24 3.87946 -83.8883 8.65357 -3695.27 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3970 3227.5850 4049.3058 5588.2959 12.9286 -111301.6210 5030.8623 0.0000 0.0000 0.0000 -93392.6434 0.0000 -93392.6434 -93392.6434 0.0000 -4082.8303 -4072.4484 369451.9076 -4082.8303 -4072.4484 LINE MINIMIZER BRACKET: DX 4.25183e-06 4.72425e-06 DU -0.00567676 0.000847799 DUDX 11.2598 24.5119 39.2043 PRESSURE: 3971 -4206.75 -41.1613 -82.3686 -41.1613 -4336.94 3.33802 -82.3686 3.33802 -3704.74 GPRESSURE: 3971 -4194.84 -39.7514 -82.7336 -42.5124 -4327.24 3.89053 -83.8958 8.66802 -3695.26 ENERGY: 3971 3227.5835 4049.3095 5588.2959 12.9286 -111301.6359 5030.8692 0.0000 0.0000 0.0000 -93392.6491 0.0000 -93392.6491 -93392.6491 0.0000 -4082.8097 -4072.4478 369451.9076 -4082.8097 -4072.4478 LINE MINIMIZER REDUCING GRADIENT FROM 2718.09 TO 2.71809 PRESSURE: 3972 -4200.09 -41.4989 -80.9856 -41.4989 -4330.28 3.77251 -80.9856 3.77251 -3695.88 GPRESSURE: 3972 -4194.68 -39.7685 -81.3732 -42.9133 -4327.45 3.96214 -82.3543 8.73489 -3691.82 ENERGY: 3972 3226.3961 4049.7078 5588.2943 12.8891 -111302.5096 5031.5882 0.0000 0.0000 0.0000 -93393.6342 0.0000 -93393.6342 -93393.6342 0.0000 -4075.4154 -4071.3179 369451.9076 -4075.4154 -4071.3179 PRESSURE: 3973 -4193.99 -41.8222 -79.5858 -41.8222 -4324.19 4.3131 -79.5858 4.3131 -3687.63 GPRESSURE: 3973 -4194.59 -39.779 -79.9778 -43.3091 -4327.73 4.12754 -80.7758 8.88751 -3688.5 ENERGY: 3973 3225.6283 4050.2469 5588.2982 12.8558 -111303.4656 5032.3612 0.0000 0.0000 0.0000 -93394.0752 0.0000 -93394.0752 -93394.0752 0.0000 -4068.6040 -4070.2733 369451.9076 -4068.6040 -4070.2733 PRESSURE: 3974 -4183.1 -42.4067 -76.8827 -42.4067 -4313.58 5.38231 -76.8827 5.38231 -3672.48 GPRESSURE: 3974 -4194.24 -39.7657 -77.2154 -44.0693 -4328.34 4.40358 -77.6441 9.14186 -3681.73 ENERGY: 3974 3225.3503 4051.7481 5588.3221 12.8080 -111305.3038 5034.0747 0.0000 0.0000 0.0000 -93393.0006 0.0000 -93393.0006 -93393.0006 0.0000 -4056.3901 -4068.1028 369451.9076 -4056.3901 -4068.1028 LINE MINIMIZER BRACKET: DX 0.000477694 0.000955389 DU -0.441064 1.07466 DUDX -1448.56 -177.883 2372.09 PRESSURE: 3975 -4192.81 -41.8874 -79.2919 -41.8874 -4323.03 4.4248 -79.2919 4.4248 -3686.03 GPRESSURE: 3975 -4194.55 -39.7834 -79.6812 -43.3906 -4327.78 4.16233 -80.4456 8.92092 -3687.83 ENERGY: 3975 3225.5250 4050.3717 5588.2996 12.8499 -111303.6457 5032.5225 0.0000 0.0000 0.0000 -93394.0771 0.0000 -93394.0771 -93394.0771 0.0000 -4067.2896 -4070.0533 369451.9076 -4067.2896 -4070.0533 LINE MINIMIZER BRACKET: DX 9.55389e-05 0.00085985 DU -0.00186864 1.07653 DUDX -177.883 76.502 2372.09 PRESSURE: 3976 -4193.28 -41.8472 -79.4114 -41.8472 -4323.49 4.38741 -79.4114 4.38741 -3686.66 GPRESSURE: 3976 -4194.57 -39.7675 -79.8025 -43.3434 -4327.76 4.15574 -80.58 8.9149 -3688.09 ENERGY: 3976 3225.5641 4050.3213 5588.2990 12.8522 -111303.5739 5032.4580 0.0000 0.0000 0.0000 -93394.0793 0.0000 -93394.0793 -93394.0793 0.0000 -4067.8106 -4070.1405 369451.9076 -4067.8106 -4070.1405 LINE MINIMIZER BRACKET: DX 5.74958e-05 3.80431e-05 DU -0.00406052 0.00219188 DUDX -177.883 -24.9127 76.502 PRESSURE: 3977 -4193.21 -41.8492 -79.3915 -41.8492 -4323.43 4.39088 -79.3915 4.39088 -3686.57 GPRESSURE: 3977 -4194.57 -39.7655 -79.7823 -43.3466 -4327.78 4.15476 -80.5575 8.91373 -3688.05 ENERGY: 3977 3225.5580 4050.3289 5588.2991 12.8518 -111303.5885 5032.4677 0.0000 0.0000 0.0000 -93394.0829 0.0000 -93394.0829 -93394.0829 0.0000 -4067.7356 -4070.1310 369451.9076 -4067.7356 -4070.1310 LINE MINIMIZER BRACKET: DX 5.74201e-06 3.23011e-05 DU -0.00364276 0.00583464 DUDX -24.9127 -9.61165 76.502 PRESSURE: 3978 -4193.16 -41.8538 -79.3816 -41.8538 -4323.4 4.3991 -79.3816 4.3991 -3686.51 GPRESSURE: 3978 -4194.56 -39.7678 -79.7729 -43.3515 -4327.78 4.1606 -80.5463 8.91909 -3688.03 ENERGY: 3978 3225.5546 4050.3331 5588.2992 12.8516 -111303.5949 5032.4732 0.0000 0.0000 0.0000 -93394.0832 0.0000 -93394.0832 -93394.0832 0.0000 -4067.6917 -4070.1239 369451.9076 -4067.6917 -4070.1239 LINE MINIMIZER BRACKET: DX 3.23011e-06 2.9071e-05 DU -0.00028757 0.00612221 DUDX -9.61165 -0.996163 76.502 LINE MINIMIZER REDUCING GRADIENT FROM 2953.33 TO 2.95333 PRESSURE: 3979 -4190.13 -41.273 -79.2161 -41.273 -4319.75 4.76584 -79.2161 4.76584 -3688.13 GPRESSURE: 3979 -4194.51 -39.0981 -78.5402 -42.845 -4326.71 4.30596 -79.2703 8.36204 -3691.5 ENERGY: 3979 3225.0862 4051.2304 5588.2885 12.8322 -111305.8645 5033.3218 0.0000 0.0000 0.0000 -93395.1054 0.0000 -93395.1054 -93395.1054 0.0000 -4066.0034 -4070.9063 369451.9076 -4066.0034 -4070.9063 PRESSURE: 3980 -4187.69 -40.6025 -79.135 -40.6025 -4316.55 5.19202 -79.135 5.19202 -3690.22 GPRESSURE: 3980 -4194.5 -38.3496 -77.374 -42.26 -4325.53 4.49462 -78.057 7.84284 -3694.93 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3980 3225.1166 4052.2952 5588.2838 12.8203 -111308.0995 5034.2294 0.0000 0.0000 0.0000 -93395.3541 0.0000 -93395.3541 -93395.3541 0.0000 -4064.8206 -4071.6523 369451.9076 -4064.8206 -4071.6523 PRESSURE: 3981 -4184.57 -39.2799 -78.9267 -39.2799 -4311.94 6.07632 -78.9267 6.07632 -3696 GPRESSURE: 3981 -4194.58 -36.9065 -74.942 -41.132 -4323.33 4.84218 -75.521 6.76519 -3701.84 ENERGY: 3981 3226.6789 4054.9270 5588.2928 12.8190 -111312.6625 5036.2271 0.0000 0.0000 0.0000 -93393.7177 0.0000 -93393.7177 -93393.7177 0.0000 -4064.1724 -4073.2484 369451.9076 -4064.1724 -4073.2484 LINE MINIMIZER BRACKET: DX 0.000457248 0.000914496 DU -0.248695 1.63637 DUDX -1386.85 184.031 3344.35 PRESSURE: 3982 -4187.98 -40.6867 -79.1348 -40.6867 -4316.91 5.1306 -79.1348 5.1306 -3689.9 GPRESSURE: 3982 -4194.51 -38.4433 -77.5124 -42.3328 -4325.66 4.46346 -78.2007 7.90234 -3694.47 ENERGY: 3982 3225.0852 4052.1513 5588.2841 12.8213 -111307.8059 5034.1114 0.0000 0.0000 0.0000 -93395.3525 0.0000 -93395.3525 -93395.3525 0.0000 -4064.9287 -4071.5459 369451.9076 -4064.9287 -4071.5459 LINE MINIMIZER BRACKET: DX 5.77996e-05 0.000914496 DU -0.00162788 1.63637 DUDX -14.7188 184.031 3344.35 PRESSURE: 3983 -4187.82 -40.6444 -79.1365 -40.6444 -4316.7 5.16122 -79.1365 5.16122 -3690.07 GPRESSURE: 3983 -4194.51 -38.3949 -77.4357 -42.2976 -4325.58 4.47725 -78.1206 7.86428 -3694.72 ENERGY: 3983 3225.1020 4052.2325 5588.2839 12.8207 -111307.9671 5034.1781 0.0000 0.0000 0.0000 -93395.3498 0.0000 -93395.3498 -93395.3498 0.0000 -4064.8612 -4071.6007 369451.9076 -4064.8612 -4071.6007 LINE MINIMIZER BRACKET: DX 2.5064e-05 0.000914496 DU -0.004263 1.63637 DUDX 97.834 184.031 3344.35 PRESSURE: 3984 -4187.69 -40.6025 -79.135 -40.6025 -4316.55 5.19202 -79.135 5.19202 -3690.22 GPRESSURE: 3984 -4194.5 -38.3496 -77.374 -42.26 -4325.53 4.49462 -78.057 7.84285 -3694.93 ENERGY: 3984 3225.1166 4052.2952 5588.2838 12.8203 -111308.0994 5034.2294 0.0000 0.0000 0.0000 -93395.3541 0.0000 -93395.3541 -93395.3541 0.0000 -4064.8206 -4071.6523 369451.9076 -4064.8206 -4071.6523 LINE MINIMIZER REDUCING GRADIENT FROM 2736.31 TO 2.73631 PRESSURE: 3985 -4189.85 -39.6263 -78.5119 -39.6263 -4317.94 6.90306 -78.5119 6.90306 -3690.19 GPRESSURE: 3985 -4195.3 -37.3376 -75.938 -41.5166 -4325.03 5.30625 -77.2211 7.95202 -3693.54 ENERGY: 3985 3225.3601 4053.2890 5588.2425 12.8112 -111311.0868 5035.0951 0.0000 0.0000 0.0000 -93396.2890 0.0000 -93396.2890 -93396.2890 0.0000 -4065.9936 -4071.2883 369451.9076 -4065.9936 -4071.2883 PRESSURE: 3986 -4192.57 -38.6988 -77.9827 -38.6988 -4319.87 8.65774 -77.9827 8.65774 -3690.7 GPRESSURE: 3986 -4196.11 -36.3837 -74.5867 -40.8284 -4324.53 6.14456 -76.4673 8.08939 -3692.18 ENERGY: 3986 3226.0142 4054.4332 5588.2064 12.8070 -111314.0973 5036.0154 0.0000 0.0000 0.0000 -93396.6211 0.0000 -93396.6211 -93396.6211 0.0000 -4067.7120 -4070.9419 369451.9076 -4067.7120 -4070.9419 PRESSURE: 3987 -4199.74 -36.6157 -76.822 -36.6157 -4325.38 12.2224 -76.822 12.2224 -3693.29 GPRESSURE: 3987 -4197.82 -34.2591 -71.7322 -39.2345 -4323.62 7.81017 -74.8026 8.35207 -3689.54 ENERGY: 3987 3228.5593 4057.1727 5588.1502 12.8135 -111320.2075 5038.0260 0.0000 0.0000 0.0000 -93395.4859 0.0000 -93395.4859 -93395.4859 0.0000 -4072.8026 -4070.3249 369451.9076 -4072.8026 -4070.3249 LINE MINIMIZER BRACKET: DX 0.000457819 0.000915639 DU -0.332019 1.1352 DUDX -1418.95 -97.4447 2564.04 PRESSURE: 3988 -4193.16 -38.4732 -77.8715 -38.4732 -4320.3 8.99368 -77.8715 8.99368 -3690.88 GPRESSURE: 3988 -4196.25 -36.1529 -74.3078 -40.6512 -4324.42 6.29496 -76.3077 8.09899 -3691.93 ENERGY: 3988 3226.1944 4054.6801 5588.1998 12.8068 -111314.6937 5036.2062 0.0000 0.0000 0.0000 -93396.6064 0.0000 -93396.6064 -93396.6064 0.0000 -4068.1123 -4070.8657 369451.9076 -4068.1123 -4070.8657 LINE MINIMIZER BRACKET: DX 0.000457819 9.15639e-05 DU -0.332019 0.014629 DUDX -1418.95 -97.4447 167.517 PRESSURE: 3989 -4192.68 -38.6429 -77.9659 -38.6429 -4319.95 8.72279 -77.9659 8.72279 -3690.73 GPRESSURE: 3989 -4196.14 -36.3257 -74.538 -40.7819 -4324.51 6.1747 -76.442 8.09234 -3692.14 ENERGY: 3989 3226.0470 4054.4795 5588.2051 12.8070 -111314.2118 5036.0514 0.0000 0.0000 0.0000 -93396.6217 0.0000 -93396.6217 -93396.6217 0.0000 -4067.7879 -4070.9293 369451.9076 -4067.7879 -4070.9293 LINE MINIMIZER BRACKET: DX 1.73444e-05 7.42195e-05 DU -0.000648848 0.0152779 DUDX -97.4447 -47.2518 167.517 PRESSURE: 3990 -4192.72 -38.6291 -77.955 -38.6291 -4319.97 8.75668 -77.955 8.75668 -3690.74 GPRESSURE: 3990 -4196.13 -36.3118 -74.5136 -40.7714 -4324.49 6.19415 -76.4272 8.09991 -3692.11 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3990 3226.0613 4054.4994 5588.2046 12.8069 -111314.2513 5036.0668 0.0000 0.0000 0.0000 -93396.6123 0.0000 -93396.6123 -93396.6123 0.0000 -4067.8106 -4070.9136 369451.9076 -4067.8106 -4070.9136 LINE MINIMIZER BRACKET: DX 1.73444e-05 7.42195e-06 DU -0.000648848 0.00942103 DUDX -97.4447 -47.2518 -25.7975 PRESSURE: 3991 -4192.68 -38.6429 -77.9659 -38.6429 -4319.95 8.72279 -77.9659 8.72279 -3690.73 GPRESSURE: 3991 -4196.14 -36.3257 -74.538 -40.7819 -4324.51 6.1747 -76.442 8.09234 -3692.14 ENERGY: 3991 3226.0470 4054.4795 5588.2051 12.8070 -111314.2118 5036.0514 0.0000 0.0000 0.0000 -93396.6217 0.0000 -93396.6217 -93396.6217 0.0000 -4067.7879 -4070.9293 369451.9076 -4067.7879 -4070.9293 LINE MINIMIZER REDUCING GRADIENT FROM 2608.86 TO 2.60886 PRESSURE: 3992 -4193.71 -39.253 -76.6142 -39.253 -4320.06 8.57434 -76.6142 8.57434 -3686.65 GPRESSURE: 3992 -4195.64 -36.6572 -73.6734 -41.3246 -4322.33 6.43063 -76.2724 7.86017 -3686.71 ENERGY: 3992 3225.9452 4054.8877 5588.1423 12.8023 -111316.0531 5036.7091 0.0000 0.0000 0.0000 -93397.5665 0.0000 -93397.5665 -93397.5665 0.0000 -4066.8079 -4068.2279 369451.9076 -4066.8079 -4068.2279 PRESSURE: 3993 -4195.26 -39.875 -75.2004 -39.875 -4320.6 8.42352 -75.2004 8.42352 -3683.09 GPRESSURE: 3993 -4195.17 -37.005 -72.7286 -41.8806 -4320.12 6.67745 -76.0279 7.6138 -3681.37 ENERGY: 3993 3226.2889 4055.4404 5588.0850 12.8013 -111317.9123 5037.4137 0.0000 0.0000 0.0000 -93397.8829 0.0000 -93397.8829 -93397.8829 0.0000 -4066.3141 -4065.5515 369451.9076 -4066.3141 -4065.5515 PRESSURE: 3994 -4199.9 -41.1024 -72.5875 -41.1024 -4323.16 8.25785 -72.5875 8.25785 -3677.43 GPRESSURE: 3994 -4194.33 -37.6891 -71.0096 -42.987 -4315.82 7.27042 -75.689 7.21735 -3670.83 ENERGY: 3994 3228.3127 4056.9789 5587.9877 12.8104 -111321.7271 5038.9673 0.0000 0.0000 0.0000 -93396.6701 0.0000 -93396.6701 -93396.6701 0.0000 -4066.8268 -4060.3248 369451.9076 -4066.8268 -4060.3248 LINE MINIMIZER BRACKET: DX 0.000484517 0.000969034 DU -0.316421 1.21283 DUDX -1315.15 -20.3172 2576.17 PRESSURE: 3995 -4195.68 -39.9928 -74.9224 -39.9928 -4320.77 8.40976 -74.9224 8.40976 -3682.46 GPRESSURE: 3995 -4195.13 -37.0676 -72.5422 -41.9859 -4319.69 6.74172 -75.9805 7.57766 -3680.33 ENERGY: 3995 3226.4111 4055.5682 5588.0743 12.8016 -111318.3149 5037.5603 0.0000 0.0000 0.0000 -93397.8995 0.0000 -93397.8995 -93397.8995 0.0000 -4066.3036 -4065.0493 369451.9076 -4066.3036 -4065.0493 LINE MINIMIZER BRACKET: DX 9.69034e-05 0.00087213 DU -0.0165307 1.22936 DUDX -20.3172 238.646 2576.17 PRESSURE: 3996 -4195.56 -39.9586 -75.0019 -39.9586 -4320.71 8.41471 -75.0019 8.41471 -3682.64 GPRESSURE: 3996 -4195.14 -37.0496 -72.5957 -41.9548 -4319.81 6.72422 -75.9925 7.5893 -3680.63 ENERGY: 3996 3226.3736 4055.5304 5588.0774 12.8015 -111318.1971 5037.5173 0.0000 0.0000 0.0000 -93397.8969 0.0000 -93397.8969 -93397.8969 0.0000 -4066.3043 -4065.1953 369451.9076 -4066.3043 -4065.1953 LINE MINIMIZER BRACKET: DX 2.82547e-05 0.00087213 DU -0.00255467 1.22936 DUDX 163.137 238.646 2576.17 PRESSURE: 3997 -4195.68 -39.9928 -74.9224 -39.9928 -4320.77 8.40976 -74.9224 8.40976 -3682.46 GPRESSURE: 3997 -4195.13 -37.0676 -72.5422 -41.9859 -4319.69 6.74172 -75.9805 7.57766 -3680.33 ENERGY: 3997 3226.4111 4055.5682 5588.0743 12.8016 -111318.3149 5037.5603 0.0000 0.0000 0.0000 -93397.8995 0.0000 -93397.8995 -93397.8995 0.0000 -4066.3036 -4065.0493 369451.9076 -4066.3036 -4065.0493 LINE MINIMIZER REDUCING GRADIENT FROM 3104.3 TO 3.1043 PRESSURE: 3998 -4196.42 -40.693 -75.482 -40.693 -4320.23 7.55735 -75.482 7.55735 -3686.47 GPRESSURE: 3998 -4195.19 -37.6288 -73.2818 -42.2543 -4317.63 7.36139 -77.2553 7.52056 -3683.96 ENERGY: 3998 3225.9395 4055.4218 5588.0179 12.8310 -111319.4533 5038.4421 0.0000 0.0000 0.0000 -93398.8009 0.0000 -93398.8009 -93398.8009 0.0000 -4067.7064 -4065.5900 369451.9076 -4067.7064 -4065.5900 PRESSURE: 3999 -4197.94 -41.2921 -76.0787 -41.2921 -4320.48 6.66299 -76.0787 6.66299 -3691.19 GPRESSURE: 3999 -4195.4 -38.1018 -74.0427 -42.4393 -4315.75 7.92328 -78.5443 7.3986 -3687.74 ENERGY: 3999 3225.9456 4055.4546 5587.9698 12.8677 -111320.7437 5039.3831 0.0000 0.0000 0.0000 -93399.1228 0.0000 -93399.1228 -93399.1228 0.0000 -4069.8717 -4066.2975 369451.9076 -4069.8717 -4066.2975 WRITING COORDINATES TO DCD FILE AT STEP 4000 WRITING COORDINATES TO RESTART FILE AT STEP 4000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4000 -4197.94 -41.2921 -76.0787 -41.2921 -4320.48 6.66299 -76.0787 6.66299 -3691.19 GPRESSURE: 4000 -4195.4 -38.1018 -74.0427 -42.4393 -4315.75 7.92329 -78.5443 7.3986 -3687.74 TIMING: 4000 CPU: 45.0401, 0.0117581/step Wall: 45.0401, 0.0117581/step, 0 hours remaining, 3792.484375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4000 3225.9456 4055.4546 5587.9698 12.8677 -111320.7437 5039.3831 0.0000 0.0000 0.0000 -93399.1228 0.0000 -93399.1228 -93399.1228 0.0000 -4069.8717 -4066.2975 369451.9076 -4069.8717 -4066.2975 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4000 WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 4000 CLOSING EXTENDED SYSTEM TRAJECTORY FILE WRITING COORDINATES TO OUTPUT FILE AT STEP 4000 CLOSING COORDINATE DCD FILE WRITING VELOCITIES TO OUTPUT FILE AT STEP 4000 ==================================================== WallClock: 47.049595 CPUTime: 47.049595 Memory: 3810.484375 MB End of program Application 6228065 resources: utime ~5995s, stime ~86s, Rss ~44620, inblocks ~100619, outblocks ~249691